diff --git a/bench/in.chain b/bench/in.chain index 3993357140..d079f8d99f 100644 --- a/bench/in.chain +++ b/bench/in.chain @@ -1,25 +1,25 @@ # FENE beadspring benchmark -units lj -atom_style bond +units lj +atom_style bond special_bonds fene -read_data data.chain +read_data data.chain -neighbor 0.4 bin -neigh_modify every 1 delay 1 +neighbor 0.4 bin +neigh_modify every 1 delay 1 bond_style fene -bond_coeff 1 30.0 1.5 1.0 1.0 +bond_coeff 1 30.0 1.5 1.0 1.0 -pair_style lj/cut 1.12 -pair_modify shift yes -pair_coeff 1 1 1.0 1.0 1.12 +pair_style lj/cut 1.12 +pair_modify shift yes +pair_coeff 1 1 1.0 1.0 1.12 -fix 1 all nve -fix 2 all langevin 1.0 1.0 10.0 904297 +fix 1 all nve +fix 2 all langevin 1.0 1.0 10.0 904297 thermo 100 -timestep 0.012 +timestep 0.012 -run 100 +run 100 diff --git a/bench/in.chain.scaled b/bench/in.chain.scaled index c2648cc0e8..a56a2788ef 100644 --- a/bench/in.chain.scaled +++ b/bench/in.chain.scaled @@ -1,32 +1,32 @@ # FENE beadspring benchmark -variable x index 1 -variable y index 1 -variable z index 1 +variable x index 1 +variable y index 1 +variable z index 1 -units lj -atom_style bond -atom_modify map hash +units lj +atom_style bond +atom_modify map hash special_bonds fene -read_data data.chain +read_data data.chain -replicate $x $y $z +replicate $x $y $z -neighbor 0.4 bin -neigh_modify every 1 delay 1 +neighbor 0.4 bin +neigh_modify every 1 delay 1 bond_style fene -bond_coeff 1 30.0 1.5 1.0 1.0 +bond_coeff 1 30.0 1.5 1.0 1.0 -pair_style lj/cut 1.12 -pair_modify shift yes -pair_coeff 1 1 1.0 1.0 1.12 +pair_style lj/cut 1.12 +pair_modify shift yes +pair_coeff 1 1 1.0 1.0 1.12 -fix 1 all nve -fix 2 all langevin 1.0 1.0 10.0 904297 +fix 1 all nve +fix 2 all langevin 1.0 1.0 10.0 904297 thermo 100 -timestep 0.012 +timestep 0.012 -run 100 +run 100 diff --git a/bench/in.chute b/bench/in.chute index 9f7c28ada3..2478e98c96 100644 --- a/bench/in.chute +++ b/bench/in.chute @@ -1,33 +1,33 @@ # LAMMPS benchmark of granular flow # chute flow of 32000 atoms with frozen base at 26 degrees -units lj -atom_style sphere -boundary p p fs -newton off -comm_modify vel yes +units lj +atom_style sphere +boundary p p fs +newton off +comm_modify vel yes -read_data data.chute +read_data data.chute -pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 -pair_coeff * * +pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 +pair_coeff * * -neighbor 0.1 bin -neigh_modify every 1 delay 0 +neighbor 0.1 bin +neigh_modify every 1 delay 0 -timestep 0.0001 +timestep 0.0001 -group bottom type 2 -group active subtract all bottom -neigh_modify exclude group bottom bottom +group bottom type 2 +group active subtract all bottom +neigh_modify exclude group bottom bottom -fix 1 all gravity 1.0 chute 26.0 -fix 2 bottom freeze -fix 3 active nve/sphere +fix 1 all gravity 1.0 chute 26.0 +fix 2 bottom freeze +fix 3 active nve/sphere -compute 1 all erotate/sphere -thermo_style custom step atoms ke c_1 vol -thermo_modify norm no -thermo 100 +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo_modify norm no +thermo 100 -run 100 +run 100 diff --git a/bench/in.chute.scaled b/bench/in.chute.scaled index 7bac8fe12d..09a6921145 100644 --- a/bench/in.chute.scaled +++ b/bench/in.chute.scaled @@ -1,38 +1,38 @@ # LAMMPS benchmark of granular flow # chute flow of 32000 atoms with frozen base at 26 degrees -variable x index 1 -variable y index 1 +variable x index 1 +variable y index 1 -units lj -atom_style sphere -boundary p p fs -newton off -comm_modify vel yes +units lj +atom_style sphere +boundary p p fs +newton off +comm_modify vel yes -read_data data.chute +read_data data.chute -replicate $x $y 1 +replicate $x $y 1 -pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 -pair_coeff * * +pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 +pair_coeff * * -neighbor 0.1 bin -neigh_modify every 1 delay 0 +neighbor 0.1 bin +neigh_modify every 1 delay 0 -timestep 0.0001 +timestep 0.0001 -group bottom type 2 -group active subtract all bottom -neigh_modify exclude group bottom bottom +group bottom type 2 +group active subtract all bottom +neigh_modify exclude group bottom bottom -fix 1 all gravity 1.0 chute 26.0 -fix 2 bottom freeze -fix 3 active nve/sphere +fix 1 all gravity 1.0 chute 26.0 +fix 2 bottom freeze +fix 3 active nve/sphere -compute 1 all erotate/sphere -thermo_style custom step atoms ke c_1 vol -thermo_modify norm no -thermo 100 +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo_modify norm no +thermo 100 -run 100 +run 100 diff --git a/bench/in.eam b/bench/in.eam index 1dc0e1a646..b681ab9163 100644 --- a/bench/in.eam +++ b/bench/in.eam @@ -1,32 +1,32 @@ # bulk Cu lattice -variable x index 1 -variable y index 1 -variable z index 1 +variable x index 1 +variable y index 1 +variable z index 1 -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z -units metal -atom_style atomic +units metal +atom_style atomic -lattice fcc 3.615 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box +lattice fcc 3.615 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box -pair_style eam -pair_coeff 1 1 Cu_u3.eam +pair_style eam +pair_coeff 1 1 Cu_u3.eam -velocity all create 1600.0 376847 loop geom +velocity all create 1600.0 376847 loop geom -neighbor 1.0 bin +neighbor 1.0 bin neigh_modify every 1 delay 5 check yes -fix 1 all nve +fix 1 all nve -timestep 0.005 -thermo 50 +timestep 0.005 +thermo 50 -run 100 +run 100 diff --git a/bench/in.lj b/bench/in.lj index 01e12ef8a9..7945e67fa5 100644 --- a/bench/in.lj +++ b/bench/in.lj @@ -1,30 +1,30 @@ # 3d Lennard-Jones melt -variable x index 1 -variable y index 1 -variable z index 1 +variable x index 1 +variable y index 1 +variable z index 1 -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create 1.44 87287 loop geom +velocity all create 1.44 87287 loop geom -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no -fix 1 all nve +fix 1 all nve -run 100 +run 100 diff --git a/bench/in.rhodo b/bench/in.rhodo index bd7e3df7f5..2f34b2721b 100644 --- a/bench/in.rhodo +++ b/bench/in.rhodo @@ -1,27 +1,27 @@ # Rhodopsin model -units real -neigh_modify delay 5 every 1 +units real +neigh_modify delay 5 every 1 -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -pair_style lj/charmm/coul/long 8.0 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +pair_style lj/charmm/coul/long 8.0 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 read_data data.rhodo fix 1 all shake 0.0001 5 0 m 1.0 a 232 fix 2 all npt temp 300.0 300.0 100.0 & - z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 + z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 special_bonds charmm - + thermo 50 -thermo_style multi +thermo_style multi timestep 2.0 -run 100 +run 100 diff --git a/bench/in.rhodo.scaled b/bench/in.rhodo.scaled index 3debe44867..49a0864fb9 100644 --- a/bench/in.rhodo.scaled +++ b/bench/in.rhodo.scaled @@ -1,34 +1,34 @@ # Rhodopsin model -variable x index 1 -variable y index 1 -variable z index 1 +variable x index 1 +variable y index 1 +variable z index 1 -units real -neigh_modify delay 5 every 1 +units real +neigh_modify delay 5 every 1 -atom_style full -atom_modify map hash -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -pair_style lj/charmm/coul/long 8.0 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 +atom_style full +atom_modify map hash +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +pair_style lj/charmm/coul/long 8.0 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 read_data data.rhodo -replicate $x $y $z +replicate $x $y $z fix 1 all shake 0.0001 5 0 m 1.0 a 232 fix 2 all npt temp 300.0 300.0 100.0 & - z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 + z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 special_bonds charmm - + thermo 50 -thermo_style multi +thermo_style multi timestep 2.0 -run 100 +run 100 diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 14961209c8..88b7ec422e 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -257,7 +257,6 @@ set(STANDARD_PACKAGES KIM KSPACE LATBOLTZ - LATTE LEPTON MACHDYN MANIFOLD @@ -441,7 +440,7 @@ if(BUILD_OMP) target_link_libraries(lmp PRIVATE OpenMP::OpenMP_CXX) endif() -if(PKG_MSCG OR PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_LATTE OR PKG_ELECTRODE) +if(PKG_MSCG OR PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR BUILD_TOOLS) enable_language(C) if (NOT USE_INTERNAL_LINALG) find_package(LAPACK) @@ -521,7 +520,7 @@ else() endif() foreach(PKG_WITH_INCL KSPACE PYTHON ML-IAP VORONOI COLVARS ML-HDNNP MDI MOLFILE NETCDF - PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM LATTE MSCG COMPRESS ML-PACE LEPTON) + PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM MSCG COMPRESS ML-PACE LEPTON) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() @@ -842,7 +841,7 @@ if(BUILD_SHARED_LIBS) if(Python_EXECUTABLE) add_custom_target( install-python ${Python_EXECUTABLE} ${LAMMPS_PYTHON_DIR}/install.py -p ${LAMMPS_PYTHON_DIR}/lammps - -l ${LIBLAMMPS_SHARED_BINARY} -w ${MY_BUILD_DIR} + -l ${LIBLAMMPS_SHARED_BINARY} -w ${MY_BUILD_DIR} -v ${LAMMPS_SOURCE_DIR}/version.h COMMENT "Installing LAMMPS Python module") else() add_custom_target( diff --git a/cmake/Modules/CodingStandard.cmake b/cmake/Modules/CodingStandard.cmake index 6bb607be12..4efd373d22 100644 --- a/cmake/Modules/CodingStandard.cmake +++ b/cmake/Modules/CodingStandard.cmake @@ -5,6 +5,10 @@ if(CMAKE_VERSION VERSION_LESS 3.12) set(Python3_VERSION ${PYTHON_VERSION_STRING}) endif() else() + # use default (or custom) Python executable, if version is sufficient + if(Python_VERSION VERSION_GREATER_EQUAL 3.5) + set(Python3_EXECUTABLE ${Python_EXECUTABLE}) + endif() find_package(Python3 COMPONENTS Interpreter QUIET) endif() diff --git a/cmake/Modules/DetectHIPInstallation.cmake b/cmake/Modules/DetectHIPInstallation.cmake new file mode 100644 index 0000000000..0b425435b6 --- /dev/null +++ b/cmake/Modules/DetectHIPInstallation.cmake @@ -0,0 +1,16 @@ +if(NOT DEFINED HIP_PATH) + if(NOT DEFINED ENV{HIP_PATH}) + message(FATAL_ERROR "HIP support requires HIP_PATH to be defined.\n" + "Either pass the HIP_PATH as a CMake option via -DHIP_PATH=... or set the HIP_PATH environment variable.") + else() + set(HIP_PATH $ENV{HIP_PATH} CACHE PATH "Path to HIP installation") + endif() +endif() +if(NOT DEFINED ROCM_PATH) + if(NOT DEFINED ENV{ROCM_PATH}) + set(ROCM_PATH "/opt/rocm" CACHE PATH "Path to ROCm installation") + else() + set(ROCM_PATH $ENV{ROCM_PATH} CACHE PATH "Path to ROCm installation") + endif() +endif() +list(APPEND CMAKE_PREFIX_PATH ${HIP_PATH} ${ROCM_PATH}) diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake index 46295feea3..0b01407cd9 100644 --- a/cmake/Modules/Documentation.cmake +++ b/cmake/Modules/Documentation.cmake @@ -4,14 +4,18 @@ option(BUILD_DOC "Build LAMMPS HTML documentation" OFF) if(BUILD_DOC) - # Sphinx 3.x requires at least Python 3.5 + # Current Sphinx versions require at least Python 3.8 if(CMAKE_VERSION VERSION_LESS 3.12) - find_package(PythonInterp 3.5 REQUIRED) + find_package(PythonInterp 3.8 REQUIRED) set(VIRTUALENV ${PYTHON_EXECUTABLE} -m venv) else() + # use default (or custom) Python executable, if version is sufficient + if(Python_VERSION VERSION_GREATER_EQUAL 3.8) + set(Python3_EXECUTABLE ${Python_EXECUTABLE}) + endif() find_package(Python3 REQUIRED COMPONENTS Interpreter) - if(Python3_VERSION VERSION_LESS 3.5) - message(FATAL_ERROR "Python 3.5 and up is required to build the HTML documentation") + if(Python3_VERSION VERSION_LESS 3.8) + message(FATAL_ERROR "Python 3.8 and up is required to build the HTML documentation") endif() set(VIRTUALENV ${Python3_EXECUTABLE} -m venv) endif() diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake index 8a118e7a3b..1ceec7e06e 100644 --- a/cmake/Modules/LAMMPSUtils.cmake +++ b/cmake/Modules/LAMMPSUtils.cmake @@ -152,7 +152,7 @@ endfunction(FetchPotentials) # set CMAKE_LINUX_DISTRO and CMAKE_DISTRO_VERSION on Linux if((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND (EXISTS /etc/os-release)) file(STRINGS /etc/os-release distro REGEX "^NAME=") - string(REGEX REPLACE "NAME=\"?([^\"]*)\"?" "\\1" distro "${distro}") + string(REGEX REPLACE "NAME=\"?([^ ]+).*\"?" "\\1" distro "${distro}") file(STRINGS /etc/os-release disversion REGEX "^VERSION_ID=") string(REGEX REPLACE "VERSION_ID=\"?([^\"]*)\"?" "\\1" disversion "${disversion}") set(CMAKE_LINUX_DISTRO ${distro}) diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index 034c4b3a9f..4a70eb7a1e 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -256,22 +256,7 @@ elseif(GPU_API STREQUAL "OPENCL") add_dependencies(ocl_get_devices OpenCL::OpenCL) elseif(GPU_API STREQUAL "HIP") - if(NOT DEFINED HIP_PATH) - if(NOT DEFINED ENV{HIP_PATH}) - message(FATAL_ERROR "GPU_API=HIP requires HIP_PATH to be defined.\n" - "Either pass the HIP_PATH as a CMake option via -DHIP_PATH=... or set the HIP_PATH environment variable.") - else() - set(HIP_PATH $ENV{HIP_PATH} CACHE PATH "Path to HIP installation") - endif() - endif() - if(NOT DEFINED ROCM_PATH) - if(NOT DEFINED ENV{ROCM_PATH}) - set(ROCM_PATH "/opt/rocm" CACHE PATH "Path to ROCm installation") - else() - set(ROCM_PATH $ENV{ROCM_PATH} CACHE PATH "Path to ROCm installation") - endif() - endif() - list(APPEND CMAKE_PREFIX_PATH ${HIP_PATH} ${ROCM_PATH}) + include(DetectHIPInstallation) find_package(hip REQUIRED) option(HIP_USE_DEVICE_SORT "Use GPU sorting" ON) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 2a2a1cde78..995d2d9490 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -19,7 +19,7 @@ if(CURL_FOUND) target_compile_definitions(lammps PRIVATE -DLMP_NO_SSL_CHECK) endif() endif() -set(KIM_EXTRA_UNITTESTS OFF CACHE STRING "Set extra unit tests verbose mode on/off. If on, extra tests are included.") +option(KIM_EXTRA_UNITTESTS "Enable extra unit tests for the KIM package." OFF) mark_as_advanced(KIM_EXTRA_UNITTESTS) find_package(PkgConfig QUIET) set(DOWNLOAD_KIM_DEFAULT ON) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index 00486e73db..aa93e0cd7c 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -16,8 +16,8 @@ if(Kokkos_ENABLE_OPENMP) if(NOT BUILD_OMP) message(FATAL_ERROR "Must enable BUILD_OMP with Kokkos_ENABLE_OPENMP") else() - # NVHPC does not seem to provide a detectable OpenMP version, but is far beyond version 3.1 - if((OpenMP_CXX_VERSION VERSION_LESS 3.1) AND NOT (CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC")) + # NVHPC/(AMD)Clang does not seem to provide a detectable OpenMP version, but is far beyond version 3.1 + if((OpenMP_CXX_VERSION VERSION_LESS 3.1) AND NOT ((CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC") OR (CMAKE_CXX_COMPILER_ID STREQUAL "Clang"))) message(FATAL_ERROR "Compiler must support OpenMP 3.1 or later with Kokkos_ENABLE_OPENMP") endif() endif() @@ -121,6 +121,11 @@ set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp) +# fix wall/gran has been refactored in an incompatible way. Use old version of base class for now +if(PKG_GRANULAR) + list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/fix_wall_gran_old.cpp) +endif() + if(PKG_KSPACE) list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/fft3d_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/grid3d_kokkos.cpp @@ -132,8 +137,10 @@ if(PKG_KSPACE) endif() elseif(Kokkos_ENABLE_HIP) if(NOT (FFT STREQUAL "KISS")) + include(DetectHIPInstallation) + find_package(hipfft REQUIRED) target_compile_definitions(lammps PRIVATE -DFFT_HIPFFT) - target_link_libraries(lammps PRIVATE hipfft) + target_link_libraries(lammps PRIVATE hip::hipfft) endif() endif() endif() diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake deleted file mode 100644 index bedd7a64fc..0000000000 --- a/cmake/Modules/Packages/LATTE.cmake +++ /dev/null @@ -1,54 +0,0 @@ -enable_language(Fortran) - -# using lammps in a super-build setting -if(TARGET LATTE::latte) - target_link_libraries(lammps PRIVATE LATTE::latte) - return() -endif() - -find_package(LATTE 1.2.2 CONFIG) -if(LATTE_FOUND) - set(DOWNLOAD_LATTE_DEFAULT OFF) -else() - set(DOWNLOAD_LATTE_DEFAULT ON) -endif() -option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT}) -if(DOWNLOAD_LATTE) - message(STATUS "LATTE download requested - we will build our own") - set(LATTE_URL "https://github.com/lanl/LATTE/archive/v1.2.2.tar.gz" CACHE STRING "URL for LATTE tarball") - set(LATTE_MD5 "820e73a457ced178c08c71389a385de7" CACHE STRING "MD5 checksum of LATTE tarball") - mark_as_advanced(LATTE_URL) - mark_as_advanced(LATTE_MD5) - GetFallbackURL(LATTE_URL LATTE_FALLBACK) - - # CMake cannot pass BLAS or LAPACK library variable to external project if they are a list - list(LENGTH BLAS_LIBRARIES} NUM_BLAS) - list(LENGTH LAPACK_LIBRARIES NUM_LAPACK) - if((NUM_BLAS GREATER 1) OR (NUM_LAPACK GREATER 1) AND NOT USE_INTERNAL_LINALG) - message(FATAL_ERROR "Cannot compile downloaded LATTE library due to a technical limitation. " - "Try to configure LAMMPS with '-D USE_INTERNAL_LINALG=on' added as a workaround.") - endif() - - include(ExternalProject) - ExternalProject_Add(latte_build - URL ${LATTE_URL} ${LATTE_FALLBACK} - URL_MD5 ${LATTE_MD5} - SOURCE_SUBDIR cmake - CMAKE_ARGS -DCMAKE_INSTALL_PREFIX= ${CMAKE_REQUEST_PIC} -DCMAKE_INSTALL_LIBDIR=lib - -DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES} - -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} -DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS} - -DCMAKE_Fortran_FLAGS_${BTYPE}=${CMAKE_Fortran_FLAGS_${BTYPE}} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} - -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE} - BUILD_BYPRODUCTS /lib/liblatte.a - ) - ExternalProject_get_property(latte_build INSTALL_DIR) - add_library(LAMMPS::LATTE UNKNOWN IMPORTED) - set_target_properties(LAMMPS::LATTE PROPERTIES - IMPORTED_LOCATION "${INSTALL_DIR}/lib/liblatte.a" - INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}") - target_link_libraries(lammps PRIVATE LAMMPS::LATTE) - add_dependencies(LAMMPS::LATTE latte_build) -else() - find_package(LATTE 1.2.2 REQUIRED CONFIG) - target_link_libraries(lammps PRIVATE LATTE::latte) -endif() diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake index 67c1b82dab..dc3af94a0a 100644 --- a/cmake/Modules/Packages/MDI.cmake +++ b/cmake/Modules/Packages/MDI.cmake @@ -8,8 +8,8 @@ option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an al if(DOWNLOAD_MDI) message(STATUS "MDI download requested - we will build our own") - set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.12.tar.gz" CACHE STRING "URL for MDI tarball") - set(MDI_MD5 "7a222353ae8e03961d5365e6cd48baee" CACHE STRING "MD5 checksum for MDI tarball") + set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.16.tar.gz" CACHE STRING "URL for MDI tarball") + set(MDI_MD5 "407db44e2d79447ab5c1233af1965f65" CACHE STRING "MD5 checksum for MDI tarball") mark_as_advanced(MDI_URL) mark_as_advanced(MDI_MD5) GetFallbackURL(MDI_URL MDI_FALLBACK) diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index 9a4a9556ee..b90bff4b9c 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -1,106 +1,169 @@ -set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library") -set(PLUMED_MODE_VALUES static shared runtime) -set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES}) -validate_option(PLUMED_MODE PLUMED_MODE_VALUES) -string(TOUPPER ${PLUMED_MODE} PLUMED_MODE) +# Plumed2 support for PLUMED package -set(PLUMED_LINK_LIBS) -if(PLUMED_MODE STREQUAL "STATIC") - find_package(LAPACK REQUIRED) - find_package(BLAS REQUIRED) - find_package(GSL REQUIRED) - list(APPEND PLUMED_LINK_LIBS ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES} GSL::gsl) - find_package(ZLIB QUIET) - if(ZLIB_FOUND) - list(APPEND PLUMED_LINK_LIBS ZLIB::ZLIB) - endif() - find_package(FFTW3 QUIET) - if(FFTW3_FOUND) - list(APPEND PLUMED_LINK_LIBS FFTW3::FFTW3) - endif() +if(BUILD_MPI) + set(PLUMED_CONFIG_MPI "--enable-mpi") + set(PLUMED_CONFIG_CC ${CMAKE_MPI_C_COMPILER}) + set(PLUMED_CONFIG_CXX ${CMAKE_MPI_CXX_COMPILER}) + set(PLUMED_CONFIG_CPP "-I ${MPI_CXX_INCLUDE_PATH}") + set(PLUMED_CONFIG_LIB "${MPI_CXX_LIBRARIES}") + set(PLUMED_CONFIG_DEP "mpi4win_build") +else() + set(PLUMED_CONFIG_MPI "--disable-mpi") + set(PLUMED_CONFIG_CC ${CMAKE_C_COMPILER}) + set(PLUMED_CONFIG_CXX ${CMAKE_CXX_COMPILER}) + set(PLUMED_CONFIG_CPP "") + set(PLUMED_CONFIG_LIB "") + set(PLUMED_CONFIG_DEP "") +endif() +if(BUILD_OMP) + set(PLUMED_CONFIG_OMP "--enable-openmp") +else() + set(PLUMED_CONFIG_OMP "--disable-openmp") endif() -find_package(PkgConfig QUIET) -set(DOWNLOAD_PLUMED_DEFAULT ON) -if(PKG_CONFIG_FOUND) - pkg_check_modules(PLUMED QUIET plumed) - if(PLUMED_FOUND) - set(DOWNLOAD_PLUMED_DEFAULT OFF) - endif() -endif() +set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.8.2/plumed-src-2.8.2.tgz" + CACHE STRING "URL for PLUMED tarball") +set(PLUMED_MD5 "599092b6a0aa6fff992612537ad98994" CACHE STRING "MD5 checksum of PLUMED tarball") -option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT}) -if(DOWNLOAD_PLUMED) - if(BUILD_MPI) - set(PLUMED_CONFIG_MPI "--enable-mpi") - set(PLUMED_CONFIG_CC ${CMAKE_MPI_C_COMPILER}) - set(PLUMED_CONFIG_CXX ${CMAKE_MPI_CXX_COMPILER}) +mark_as_advanced(PLUMED_URL) +mark_as_advanced(PLUMED_MD5) +GetFallbackURL(PLUMED_URL PLUMED_FALLBACK) + +if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (CMAKE_CROSSCOMPILING)) + if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64") + set(CROSS_CONFIGURE mingw64-configure) + elseif(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86") + set(CROSS_CONFIGURE mingw32-configure) else() - set(PLUMED_CONFIG_MPI "--disable-mpi") - set(PLUMED_CONFIG_CC ${CMAKE_C_COMPILER}) - set(PLUMED_CONFIG_CXX ${CMAKE_CXX_COMPILER}) + message(FATAL_ERROR "Unsupported target system: ${CMAKE_SYSTEM_NAME}/${CMAKE_SYSTEM_PROCESSOR}") endif() - if(BUILD_OMP) - set(PLUMED_CONFIG_OMP "--enable-openmp") - else() - set(PLUMED_CONFIG_OMP "--disable-openmp") - endif() - message(STATUS "PLUMED download requested - we will build our own") - if(PLUMED_MODE STREQUAL "STATIC") - set(PLUMED_BUILD_BYPRODUCTS "/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumed${CMAKE_STATIC_LIBRARY_SUFFIX}") - elseif(PLUMED_MODE STREQUAL "SHARED") - set(PLUMED_BUILD_BYPRODUCTS "/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${CMAKE_SHARED_LIBRARY_SUFFIX};/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}") - elseif(PLUMED_MODE STREQUAL "RUNTIME") - set(PLUMED_BUILD_BYPRODUCTS "/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumedWrapper${CMAKE_STATIC_LIBRARY_PREFIX}") - endif() - - set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.8.2/plumed-src-2.8.2.tgz" CACHE STRING "URL for PLUMED tarball") - set(PLUMED_MD5 "599092b6a0aa6fff992612537ad98994" CACHE STRING "MD5 checksum of PLUMED tarball") - - mark_as_advanced(PLUMED_URL) - mark_as_advanced(PLUMED_MD5) - GetFallbackURL(PLUMED_URL PLUMED_FALLBACK) - + message(STATUS "Downloading and cross-compiling Plumed2 for ${CMAKE_SYSTEM_NAME}/${CMAKE_SYSTEM_PROCESSOR} with ${CROSS_CONFIGURE}") include(ExternalProject) ExternalProject_Add(plumed_build URL ${PLUMED_URL} ${PLUMED_FALLBACK} URL_MD5 ${PLUMED_MD5} BUILD_IN_SOURCE 1 - CONFIGURE_COMMAND /configure --prefix= + CONFIGURE_COMMAND ${CROSS_CONFIGURE} --disable-shared --disable-bsymbolic + --disable-python --enable-cxx=11 + --enable-modules=-adjmat:+crystallization:-dimred:+drr:+eds:-fisst:+funnel:+logmfd:+manyrestraints:+maze:+opes:+multicolvar:-pamm:-piv:+s2cm:-sasa:-ves + ${PLUMED_CONFIG_OMP} + ${PLUMED_CONFIG_MPI} + CXX=${PLUMED_CONFIG_CXX} + CC=${PLUMED_CONFIG_CC} + CPPFLAGS=${PLUMED_CONFIG_CPP} + LIBS=${PLUMED_CONFIG_LIB} + INSTALL_COMMAND "" + BUILD_BYPRODUCTS "/src/lib/install/libplumed.a" "/src/lib/install/plumed.exe" + DEPENDS "${PLUMED_MPI_CONFIG_DEP}" + ) + ExternalProject_Get_Property(plumed_build SOURCE_DIR) + set(PLUMED_BUILD_DIR ${SOURCE_DIR}) + set(PLUMED_INSTALL_DIR ${PLUMED_BUILD_DIR}/src/lib/install) + file(MAKE_DIRECTORY ${PLUMED_BUILD_DIR}/src/include) + + add_library(LAMMPS::PLUMED UNKNOWN IMPORTED) + add_dependencies(LAMMPS::PLUMED plumed_build) + set_target_properties(LAMMPS::PLUMED PROPERTIES + IMPORTED_LOCATION "${PLUMED_INSTALL_DIR}/libplumed.a" + INTERFACE_LINK_LIBRARIES "-Wl,--image-base -Wl,0x10000000 -lfftw3 -lz -fstack-protector -lssp -fopenmp" + INTERFACE_INCLUDE_DIRECTORIES "${PLUMED_BUILD_DIR}/src/include") + + add_custom_target(plumed_copy ALL ${CMAKE_COMMAND} -E rm -rf ${CMAKE_BINARY_DIR}/plumed.exe ${CMAKE_BINARY_DIR}/plumed_patches + COMMAND ${CMAKE_COMMAND} -E copy ${PLUMED_INSTALL_DIR}/plumed.exe ${CMAKE_BINARY_DIR}/plumed.exe + COMMAND ${CMAKE_COMMAND} -E copy_directory ${PLUMED_BUILD_DIR}/patches ${CMAKE_BINARY_DIR}/patches + BYPRODUCTS ${CMAKE_BINARY_DIR}/plumed.exe ${CMAKE_BINARY_DIR}/patches + DEPENDS plumed_build + COMMENT "Copying Plumed files" + ) + +else() + + set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library") + set(PLUMED_MODE_VALUES static shared runtime) + set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES}) + validate_option(PLUMED_MODE PLUMED_MODE_VALUES) + string(TOUPPER ${PLUMED_MODE} PLUMED_MODE) + + set(PLUMED_LINK_LIBS) + if(PLUMED_MODE STREQUAL "STATIC") + find_package(LAPACK REQUIRED) + find_package(BLAS REQUIRED) + find_package(GSL REQUIRED) + list(APPEND PLUMED_LINK_LIBS ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES} GSL::gsl) + find_package(ZLIB QUIET) + if(ZLIB_FOUND) + list(APPEND PLUMED_LINK_LIBS ZLIB::ZLIB) + endif() + find_package(FFTW3 QUIET) + if(FFTW3_FOUND) + list(APPEND PLUMED_LINK_LIBS FFTW3::FFTW3) + endif() + endif() + + find_package(PkgConfig QUIET) + set(DOWNLOAD_PLUMED_DEFAULT ON) + if(PKG_CONFIG_FOUND) + pkg_check_modules(PLUMED QUIET plumed) + if(PLUMED_FOUND) + set(DOWNLOAD_PLUMED_DEFAULT OFF) + endif() + endif() + + option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT}) + if(DOWNLOAD_PLUMED) + message(STATUS "PLUMED download requested - we will build our own") + if(PLUMED_MODE STREQUAL "STATIC") + set(PLUMED_BUILD_BYPRODUCTS "/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumed${CMAKE_STATIC_LIBRARY_SUFFIX}") + elseif(PLUMED_MODE STREQUAL "SHARED") + set(PLUMED_BUILD_BYPRODUCTS "/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${CMAKE_SHARED_LIBRARY_SUFFIX};/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}") + elseif(PLUMED_MODE STREQUAL "RUNTIME") + set(PLUMED_BUILD_BYPRODUCTS "/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumedWrapper${CMAKE_STATIC_LIBRARY_PREFIX}") + endif() + + include(ExternalProject) + ExternalProject_Add(plumed_build + URL ${PLUMED_URL} ${PLUMED_FALLBACK} + URL_MD5 ${PLUMED_MD5} + BUILD_IN_SOURCE 1 + CONFIGURE_COMMAND /configure --prefix= ${CONFIGURE_REQUEST_PIC} --enable-modules=all + --enable-cxx=11 + --disable-python ${PLUMED_CONFIG_MPI} ${PLUMED_CONFIG_OMP} CXX=${PLUMED_CONFIG_CXX} CC=${PLUMED_CONFIG_CC} - BUILD_BYPRODUCTS ${PLUMED_BUILD_BYPRODUCTS} - ) - ExternalProject_get_property(plumed_build INSTALL_DIR) - add_library(LAMMPS::PLUMED UNKNOWN IMPORTED) - add_dependencies(LAMMPS::PLUMED plumed_build) - if(PLUMED_MODE STREQUAL "STATIC") - set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumed${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${PLUMED_LINK_LIBS};${CMAKE_DL_LIBS}") - elseif(PLUMED_MODE STREQUAL "SHARED") - set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${CMAKE_SHARED_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX};${CMAKE_DL_LIBS}") - elseif(PLUMED_MODE STREQUAL "RUNTIME") - set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}") - set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumedWrapper${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${CMAKE_DL_LIBS}") + BUILD_BYPRODUCTS ${PLUMED_BUILD_BYPRODUCTS} + ) + ExternalProject_get_property(plumed_build INSTALL_DIR) + add_library(LAMMPS::PLUMED UNKNOWN IMPORTED) + add_dependencies(LAMMPS::PLUMED plumed_build) + if(PLUMED_MODE STREQUAL "STATIC") + set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumed${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${PLUMED_LINK_LIBS};${CMAKE_DL_LIBS}") + elseif(PLUMED_MODE STREQUAL "SHARED") + set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${CMAKE_SHARED_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX};${CMAKE_DL_LIBS}") + elseif(PLUMED_MODE STREQUAL "RUNTIME") + set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}") + set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumedWrapper${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${CMAKE_DL_LIBS}") + endif() + set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES ${INSTALL_DIR}/include) + file(MAKE_DIRECTORY ${INSTALL_DIR}/include) + else() + find_package(PkgConfig REQUIRED) + pkg_check_modules(PLUMED REQUIRED plumed) + add_library(LAMMPS::PLUMED INTERFACE IMPORTED) + if(PLUMED_MODE STREQUAL "STATIC") + include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static) + elseif(PLUMED_MODE STREQUAL "SHARED") + include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared) + elseif(PLUMED_MODE STREQUAL "RUNTIME") + set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}") + include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime) + endif() + set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_LINK_LIBRARIES "${PLUMED_LOAD}") + set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${PLUMED_INCLUDE_DIRS}") endif() - set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES ${INSTALL_DIR}/include) - file(MAKE_DIRECTORY ${INSTALL_DIR}/include) -else() - find_package(PkgConfig REQUIRED) - pkg_check_modules(PLUMED REQUIRED plumed) - add_library(LAMMPS::PLUMED INTERFACE IMPORTED) - if(PLUMED_MODE STREQUAL "STATIC") - include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static) - elseif(PLUMED_MODE STREQUAL "SHARED") - include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared) - elseif(PLUMED_MODE STREQUAL "RUNTIME") - set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}") - include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime) - endif() - set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_LINK_LIBRARIES "${PLUMED_LOAD}") - set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${PLUMED_INCLUDE_DIRS}") endif() + target_link_libraries(lammps PRIVATE LAMMPS::PLUMED) diff --git a/cmake/Modules/Testing.cmake b/cmake/Modules/Testing.cmake index c82114a1dd..5345211178 100644 --- a/cmake/Modules/Testing.cmake +++ b/cmake/Modules/Testing.cmake @@ -18,29 +18,33 @@ if(ENABLE_TESTING) # we need to build and link a LOT of tester executables, so it is worth checking if # a faster linker is available. requires GNU or Clang compiler, newer CMake. - # also only verified with Fedora Linux > 30 and Ubuntu <= 18.04 (Ubuntu 20.04 fails) + # also only verified with Fedora Linux > 30 and Ubuntu 18.04 or 22.04+(Ubuntu 20.04 fails) if((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.13) - AND ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") - OR (CMAKE_CXX_COMPILER_ID STREQUAL "Clang"))) - if(((CMAKE_LINUX_DISTRO STREQUAL "Ubuntu") AND (CMAKE_DISTRO_VERSION VERSION_LESS_EQUAL 18.04)) + AND ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") OR (CMAKE_CXX_COMPILER_ID STREQUAL "Clang"))) + if(((CMAKE_LINUX_DISTRO STREQUAL "Ubuntu") AND + ((CMAKE_DISTRO_VERSION VERSION_LESS_EQUAL 18.04) OR (CMAKE_DISTRO_VERSION VERSION_GREATER_EQUAL 22.04))) OR ((CMAKE_LINUX_DISTRO STREQUAL "Fedora") AND (CMAKE_DISTRO_VERSION VERSION_GREATER 30))) include(CheckCXXCompilerFlag) set(CMAKE_CUSTOM_LINKER_DEFAULT default) + check_cxx_compiler_flag(-fuse-ld=mold HAVE_MOLD_LINKER_FLAG) check_cxx_compiler_flag(-fuse-ld=lld HAVE_LLD_LINKER_FLAG) check_cxx_compiler_flag(-fuse-ld=gold HAVE_GOLD_LINKER_FLAG) check_cxx_compiler_flag(-fuse-ld=bfd HAVE_BFD_LINKER_FLAG) + find_program(HAVE_MOLD_LINKER_BIN ld.mold) find_program(HAVE_LLD_LINKER_BIN lld ld.lld) find_program(HAVE_GOLD_LINKER_BIN ld.gold) find_program(HAVE_BFD_LINKER_BIN ld.bfd) - if(HAVE_LLD_LINKER_FLAG AND HAVE_LLD_LINKER_BIN) + if(HAVE_MOLD_LINKER_FLAG AND HAVE_MOLD_LINKER_BIN) + set(CMAKE_CUSTOM_LINKER_DEFAULT mold) + elseif(HAVE_LLD_LINKER_FLAG AND HAVE_LLD_LINKER_BIN) set(CMAKE_CUSTOM_LINKER_DEFAULT lld) elseif(HAVE_GOLD_LINKER_FLAG AND HAVE_GOLD_LINKER_BIN) set(CMAKE_CUSTOM_LINKER_DEFAULT gold) elseif(HAVE_BFD_LINKER_FLAG AND HAVE_BFD_LINKER_BIN) set(CMAKE_CUSTOM_LINKER_DEFAULT bfd) endif() - set(CMAKE_CUSTOM_LINKER_VALUES lld gold bfd default) - set(CMAKE_CUSTOM_LINKER ${CMAKE_CUSTOM_LINKER_DEFAULT} CACHE STRING "Choose a custom linker for faster linking (lld, gold, bfd, default)") + set(CMAKE_CUSTOM_LINKER_VALUES mold lld gold bfd default) + set(CMAKE_CUSTOM_LINKER ${CMAKE_CUSTOM_LINKER_DEFAULT} CACHE STRING "Choose a custom linker for faster linking (mold, lld, gold, bfd, default)") validate_option(CMAKE_CUSTOM_LINKER CMAKE_CUSTOM_LINKER_VALUES) mark_as_advanced(CMAKE_CUSTOM_LINKER) if(NOT "${CMAKE_CUSTOM_LINKER}" STREQUAL "default") diff --git a/cmake/Modules/Tools.cmake b/cmake/Modules/Tools.cmake index c4c33cc40c..285c5f2405 100644 --- a/cmake/Modules/Tools.cmake +++ b/cmake/Modules/Tools.cmake @@ -33,6 +33,8 @@ if(BUILD_TOOLS) endif() install(TARGETS msi2lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) install(FILES ${LAMMPS_DOC_DIR}/msi2lmp.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1) + + add_subdirectory(${LAMMPS_TOOLS_DIR}/phonon ${CMAKE_BINARY_DIR}/phana_build) endif() if(BUILD_LAMMPS_SHELL) diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index 3d5ee95b3d..2db615f533 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -43,7 +43,6 @@ set(ALL_PACKAGES KOKKOS KSPACE LATBOLTZ - LATTE LEPTON MACHDYN MANIFOLD diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 474051f6ec..79444f96aa 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -45,7 +45,6 @@ set(ALL_PACKAGES KOKKOS KSPACE LATBOLTZ - LATTE LEPTON MACHDYN MANIFOLD diff --git a/cmake/presets/download.cmake b/cmake/presets/download.cmake index 2030a97dbb..13b93569f9 100644 --- a/cmake/presets/download.cmake +++ b/cmake/presets/download.cmake @@ -1,14 +1,13 @@ # Preset that turns on packages with automatic downloads of sources or potentials. # Compilation of libraries like Plumed or ScaFaCoS can take a considerable amount of time. -set(ALL_PACKAGES KIM LATTE MSCG VORONOI PLUMED SCAFACOS MACHDYN MESONT MDI ML-PACE) +set(ALL_PACKAGES KIM MSCG VORONOI PLUMED SCAFACOS MACHDYN MESONT MDI ML-PACE) foreach(PKG ${ALL_PACKAGES}) set(PKG_${PKG} ON CACHE BOOL "" FORCE) endforeach() set(DOWNLOAD_KIM ON CACHE BOOL "" FORCE) -set(DOWNLOAD_LATTE ON CACHE BOOL "" FORCE) set(DOWNLOAD_MDI ON CACHE BOOL "" FORCE) set(DOWNLOAD_MSCG ON CACHE BOOL "" FORCE) set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE) diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index 6c6170acd3..85f61be95b 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -35,7 +35,6 @@ set(WIN_PACKAGES INTEL INTERLAYER KSPACE - LATTE LEPTON MACHDYN MANIFOLD diff --git a/cmake/presets/nolib.cmake b/cmake/presets/nolib.cmake index 00a69cd22d..0e1b09b6cc 100644 --- a/cmake/presets/nolib.cmake +++ b/cmake/presets/nolib.cmake @@ -12,7 +12,6 @@ set(PACKAGES_WITH_LIB KIM KOKKOS LATBOLTZ - LATTE LEPTON MACHDYN MDI diff --git a/doc/lammps.1 b/doc/lammps.1 index e4f6c61477..b1be867e60 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "8 February 2023" "2023-02-08" +.TH LAMMPS "1" "28 March 2023" "2023-03-28" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 8 February 2023 +\- Molecular Dynamics Simulator. Version 28 March 2023 .SH SYNOPSIS .B lmp diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 25326897b8..0a0d4919a0 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -128,14 +128,14 @@ and adds vectorization support when compiled with compatible compilers, in particular the Intel compilers on top of OpenMP. Also, the ``KOKKOS`` package can be compiled to include OpenMP threading. -In addition, there are a few commands in LAMMPS that have native OpenMP -support included as well. These are commands in the ``MPIIO``, -``ML-SNAP``, ``DIFFRACTION``, and ``DPD-REACT`` packages. Furthermore, -some packages support OpenMP threading indirectly through the libraries -they interface to: e.g. ``LATTE``, ``KSPACE``, and ``COLVARS``. See the -:doc:`Packages details ` page for more info on these -packages, and the pages for their respective commands for OpenMP -threading info. +In addition, there are a few commands in LAMMPS that have native +OpenMP support included as well. These are commands in the ``MPIIO``, +``ML-SNAP``, ``DIFFRACTION``, and ``DPD-REACT`` packages. +Furthermore, some packages support OpenMP threading indirectly through +the libraries they interface to: e.g. ``KSPACE``, and ``COLVARS``. +See the :doc:`Packages details ` page for more info +on these packages, and the pages for their respective commands for +OpenMP threading info. For CMake, if you use ``BUILD_OMP=yes``, you can use these packages and turn on their native OpenMP support and turn on their native OpenMP diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index 416b49c685..c75c7a6a41 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -523,6 +523,8 @@ The following options are available. These should help to make source and documentation files conforming to some the coding style preferences of the LAMMPS developers. +.. _clang-format: + Clang-format support -------------------- diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index e6366075ff..0ecf54f744 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -43,7 +43,6 @@ This is the list of packages that may require additional steps. * :ref:`INTEL ` * :ref:`KIM ` * :ref:`KOKKOS ` - * :ref:`LATTE ` * :ref:`LEPTON ` * :ref:`MACHDYN ` * :ref:`MDI ` @@ -684,20 +683,11 @@ This list was last updated for version 3.7.1 of the Kokkos library. -D Kokkos_ARCH_GPUARCH=yes # GPUARCH = GPU from list above -D Kokkos_ENABLE_CUDA=yes -D Kokkos_ENABLE_OPENMP=yes - -D CMAKE_CXX_COMPILER=wrapper # wrapper = full path to Cuda nvcc wrapper This will also enable executing FFTs on the GPU, either via the internal KISSFFT library, or - by preference - with the cuFFT library bundled with the CUDA toolkit, depending on whether CMake - can identify its location. The *wrapper* value for - ``CMAKE_CXX_COMPILER`` variable is the path to the CUDA nvcc - compiler wrapper provided in the Kokkos library: - ``lib/kokkos/bin/nvcc_wrapper``\ . The setting should include the - full path name to the wrapper, e.g. - - .. code-block:: bash - - -D CMAKE_CXX_COMPILER=${HOME}/lammps/lib/kokkos/bin/nvcc_wrapper + can identify its location. For AMD or NVIDIA GPUs using HIP, set these variables: @@ -832,63 +822,6 @@ will thus always enable it. ---------- -.. _latte: - -LATTE package -------------------------- - -To build with this package, you must download and build the LATTE -library. - -.. tabs:: - - .. tab:: CMake build - - .. code-block:: bash - - -D DOWNLOAD_LATTE=value # download LATTE for build, value = no (default) or yes - -D LATTE_LIBRARY=path # LATTE library file (only needed if a custom location) - -D USE_INTERNAL_LINALG=value # Use the internal linear algebra library instead of LAPACK - # value = no (default) or yes - - If ``DOWNLOAD_LATTE`` is set, the LATTE library will be downloaded - and built inside the CMake build directory. If the LATTE library - is already on your system (in a location CMake cannot find it), - ``LATTE_LIBRARY`` is the filename (plus path) of the LATTE library - file, not the directory the library file is in. - - The LATTE library requires LAPACK (and BLAS) and CMake can identify - their locations and pass that info to the LATTE build script. But - on some systems this triggers a (current) limitation of CMake and - the configuration will fail. Try enabling ``USE_INTERNAL_LINALG`` in - those cases to use the bundled linear algebra library and work around - the limitation. - - .. tab:: Traditional make - - You can download and build the LATTE library manually if you - prefer; follow the instructions in ``lib/latte/README``\ . You - can also do it in one step from the ``lammps/src`` dir, using a - command like these, which simply invokes the - ``lib/latte/Install.py`` script with the specified args: - - .. code-block:: bash - - make lib-latte # print help message - make lib-latte args="-b" # download and build in lib/latte/LATTE-master - make lib-latte args="-p $HOME/latte" # use existing LATTE installation in $HOME/latte - make lib-latte args="-b -m gfortran" # download and build in lib/latte and - # copy Makefile.lammps.gfortran to Makefile.lammps - - Note that 3 symbolic (soft) links, ``includelink`` and ``liblink`` - and ``filelink.o``, are created in ``lib/latte`` to point to - required folders and files in the LATTE home directory. When - LAMMPS itself is built it will use these links. You should also - check that the ``Makefile.lammps`` file you create is appropriate - for the compiler you use on your system to build LATTE. - ----------- - .. _lepton: LEPTON package @@ -1413,9 +1346,9 @@ This package depends on the KSPACE package. KSPACE package so the latter one *must* be enabled. The ELECTRODE package also requires LAPACK (and BLAS) and CMake - can identify their locations and pass that info to the LATTE build - script. But on some systems this may cause problems when linking - or the dependency is not desired. Try enabling + can identify their locations and pass that info to the ELECTRODE + build script. But on some systems this may cause problems when + linking or the dependency is not desired. Try enabling ``USE_INTERNAL_LINALG`` in those cases to use the bundled linear algebra library and work around the limitation. diff --git a/doc/src/Build_make.rst b/doc/src/Build_make.rst index f1e34bbc55..f6764100e0 100644 --- a/doc/src/Build_make.rst +++ b/doc/src/Build_make.rst @@ -117,8 +117,8 @@ their settings may become outdated, too: .. code-block:: bash - make mac # build serial LAMMPS on a Mac - make mac_mpi # build parallel LAMMPS on a Mac + make mac # build serial LAMMPS on macOS + make mac_mpi # build parallel LAMMPS on macOS make intel_cpu # build with the INTEL package optimized for CPUs make knl # build with the INTEL package optimized for KNLs make opt # build with the OPT package optimized for CPUs diff --git a/doc/src/Build_manual.rst b/doc/src/Build_manual.rst index d86ad85827..e9a55134da 100644 --- a/doc/src/Build_manual.rst +++ b/doc/src/Build_manual.rst @@ -52,11 +52,11 @@ can be translated to different output format using the `Sphinx incorporates programmer documentation extracted from the LAMMPS C++ sources through the `Doxygen `_ program. Currently the translation to HTML, PDF (via LaTeX), ePUB (for many e-book readers) -and MOBI (for Amazon Kindle readers) are supported. For that to work a -Python 3 interpreter, the ``doxygen`` tools and internet access to -download additional files and tools are required. This download is -usually only required once or after the documentation folder is returned -to a pristine state with ``make clean-all``. +and MOBI (for Amazon Kindle(tm) readers) are supported. For that to work a +Python interpreter version 3.8 or later, the ``doxygen`` tools and +internet access to download additional files and tools are required. +This download is usually only required once or after the documentation +folder is returned to a pristine state with ``make clean-all``. For the documentation build a python virtual environment is set up in the folder ``doc/docenv`` and various python packages are installed into diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst index 5e9019afde..2328e4d1e5 100644 --- a/doc/src/Build_package.rst +++ b/doc/src/Build_package.rst @@ -46,7 +46,6 @@ packages: * :ref:`INTEL ` * :ref:`KIM ` * :ref:`KOKKOS ` - * :ref:`LATTE ` * :ref:`LEPTON ` * :ref:`MACHDYN ` * :ref:`MDI ` diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index f073212524..755000c976 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -46,6 +46,7 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`com/chunk ` * :doc:`contact/atom ` * :doc:`coord/atom (k) ` + * :doc:`count/type ` * :doc:`damage/atom ` * :doc:`dihedral ` * :doc:`dihedral/local ` @@ -63,7 +64,7 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`entropy/atom ` * :doc:`erotate/asphere ` * :doc:`erotate/rigid ` - * :doc:`erotate/sphere ` + * :doc:`erotate/sphere (k) ` * :doc:`erotate/sphere/atom ` * :doc:`event/displace ` * :doc:`fabric ` diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index a9af64d800..6fe321e3c9 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -104,13 +104,13 @@ OPT. * :doc:`langevin/drude ` * :doc:`langevin/eff ` * :doc:`langevin/spin ` - * :doc:`latte ` * :doc:`lb/fluid ` * :doc:`lb/momentum ` * :doc:`lb/viscous ` * :doc:`lineforce ` * :doc:`manifoldforce ` * :doc:`mdi/qm ` + * :doc:`mdi/qmmm ` * :doc:`meso/move ` * :doc:`mol/swap ` * :doc:`momentum (k) ` @@ -261,7 +261,7 @@ OPT. * :doc:`wall/body/polyhedron ` * :doc:`wall/colloid ` * :doc:`wall/ees ` - * :doc:`wall/gran ` + * :doc:`wall/gran (k) ` * :doc:`wall/gran/region ` * :doc:`wall/harmonic ` * :doc:`wall/lj1043 ` diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 0912ddcc41..5f79015aaf 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -55,6 +55,7 @@ OPT. * :doc:`born/coul/msm (o) ` * :doc:`born/coul/wolf (go) ` * :doc:`born/coul/wolf/cs (g) ` + * :doc:`born/gauss ` * :doc:`bpm/spring ` * :doc:`brownian (o) ` * :doc:`brownian/poly (o) ` @@ -136,6 +137,7 @@ OPT. * :doc:`lennard/mdf ` * :doc:`lepton (o) ` * :doc:`lepton/coul (o) ` + * :doc:`lepton/sphere (o) ` * :doc:`line/lj ` * :doc:`lj/charmm/coul/charmm (giko) ` * :doc:`lj/charmm/coul/charmm/implicit (ko) ` @@ -170,12 +172,14 @@ OPT. * :doc:`lj/cut/dipole/long (g) ` * :doc:`lj/cut/dipole/sf (go) ` * :doc:`lj/cut/soft (o) ` + * :doc:`lj/cut/sphere (o) ` * :doc:`lj/cut/thole/long (o) ` * :doc:`lj/cut/tip4p/cut (o) ` * :doc:`lj/cut/tip4p/long (got) ` * :doc:`lj/cut/tip4p/long/soft (o) ` * :doc:`lj/expand (gko) ` * :doc:`lj/expand/coul/long (gk) ` + * :doc:`lj/expand/sphere (o) ` * :doc:`lj/gromacs (gko) ` * :doc:`lj/gromacs/coul/gromacs (ko) ` * :doc:`lj/long/coul/long (iot) ` diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index 06b0303037..d50eab3a41 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -38,6 +38,20 @@ been folded into the :doc:`reset_atoms ` command. If present, LAMMPS will replace the commands accordingly and print a warning. +LATTE package +------------- + +.. deprecated:: TBD + +The LATTE package with the fix latte command was removed from LAMMPS. +This functionality has been superseded by :doc:`fix mdi/qm ` +and :doc:`fix mdi/qmmm ` from the :ref:`MDI package +`. These fixes are compatible with several quantum software +packages, including LATTE. See the ``examples/QUANTUM`` dir and the +:doc:`MDI coupling HOWTO ` page. MDI supports running LAMMPS +with LATTE as a plugin library (similar to the way fix latte worked), as +well as on a different set of MPI processors. + MEAM package ------------ diff --git a/doc/src/Developer.rst b/doc/src/Developer.rst index 406dd26f59..b0cfcc14fc 100644 --- a/doc/src/Developer.rst +++ b/doc/src/Developer.rst @@ -13,6 +13,7 @@ of time and requests from the LAMMPS user community. Developer_org Developer_code_design Developer_parallel + Developer_atom Developer_comm_ops Developer_flow Developer_write diff --git a/doc/src/Developer_atom.rst b/doc/src/Developer_atom.rst new file mode 100644 index 0000000000..8bc187ae7f --- /dev/null +++ b/doc/src/Developer_atom.rst @@ -0,0 +1,88 @@ +Accessing per-atom data +----------------------- + +This page discusses how per-atom data is managed in LAMMPS, how it can +be accessed, what communication patters apply, and some of the utility +functions that exist for a variety of purposes. + + +Owned and ghost atoms +^^^^^^^^^^^^^^^^^^^^^ + +As described on the :doc:`parallel partitioning algorithms +` page, LAMMPS uses a domain decomposition of the +simulation domain, either in a *brick* or *tiled* manner. Each MPI +process *owns* exactly one subdomain and the atoms within it. To compute +forces for tuples of atoms that are spread across sub-domain boundaries, +also a "halo" of *ghost* atoms are maintained within a the communication +cutoff distance of its subdomain. + +The total number of atoms is stored in `Atom::natoms` (within any +typical class this can be referred to at `atom->natoms`. The number of +*owned* (or "local" atoms) are stored in `Atom::nlocal`; the number of +*ghost* atoms is stored in `Atom::nghost`. The sum of `Atom::nlocal` +over all MPI processes should be `Atom::natoms`. This is by default +regularly checked by the Thermo class, and if the sum does not match, +LAMMPS stops with a "lost atoms" error. For convenience also the +property `Atom::nmax` is available, this is the maximum of +`Atom::nlocal + Atom::nghost` across all MPI processes. + +Per-atom properties are either managed by the atom style, or individual +classes. or as custom arrays by the individual classes. If only access +to *owned* atoms is needed, they are usually allocated to be of size +`Atom::nlocal`, otherwise of size `Atom::nmax`. Please note that not all +per-atom properties are available or updated on *ghost* atoms. For +example, per-atom velocities are only updated with :doc:`comm_modify vel +yes `. + + +Atom indexing +^^^^^^^^^^^^^ + +When referring to individual atoms, they may be indexed by their local +*index*, their index in their `Atom::x` array. This is densely populated +containing first all *owned* atoms (index < `Atom::nlocal`) and then all +*ghost* atoms. The order of atoms in these arrays can change due to +atoms migrating between between subdomains, atoms being added or +deleted, or atoms being sorted for better cache efficiency. Atoms are +globally uniquely identified by their *atom ID*. There may be multiple +atoms with the same atom ID present, but only one of them may be an +*owned* atom. + +To find the local *index* of an atom, when the *atom ID* is known, the +`Atom::map()` function may be used. It will return the local atom index +or -1. If the returned value is between 0 (inclusive) and `Atom::nlocal` +(exclusive) it is an *owned* or "local" atom; for larger values the atom +is present as a ghost atom; for a value of -1, the atom is not present +on the current subdomain at all. + +If multiple atoms with the same tag exist in the same subdomain, they +can be found via the `Atom::sametag` array. It points to the next atom +index with the same tag or -1 if there are no more atoms with the same +tag. The list will be exhaustive when starting with an index of an +*owned* atom, since the atom IDs are unique, so there can only be one +such atom. Example code to count atoms with same atom ID in subdomain: + +.. code-block:: c++ + + for (int i = 0; i < atom->nlocal; ++i) { + int count = 0; + while (sametag[i] >= 0) { + i = sametag[i]; + ++count; + } + printf("Atom ID: %ld is present %d times\n", atom->tag[i], count); + } + +Atom class versus AtomVec classes +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The `Atom` class contains all kinds of flags and counters about atoms in +the system and that includes pointers to **all** per-atom properties +available for atoms. However, only a subset of these pointers are +non-NULL and which those are depends on the atom style. For each atom +style there is a corresponding `AtomVecXXX` class derived from the +`AtomVec` base class, where the XXX indicates the atom style. This +`AtomVecXXX` class will update the counters and per-atom pointers if +atoms are added or removed to the system or migrate between subdomains. + diff --git a/doc/src/Developer_notes.rst b/doc/src/Developer_notes.rst index 07b289b583..9f950dda8a 100644 --- a/doc/src/Developer_notes.rst +++ b/doc/src/Developer_notes.rst @@ -74,6 +74,8 @@ when converting "12.5", while the ValueTokenizer class will throw an :cpp:func:`ValueTokenizer::next_int() ` is called on the same string. +.. _request-neighbor-list: + Requesting and accessing neighbor lists ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ diff --git a/doc/src/Developer_updating.rst b/doc/src/Developer_updating.rst index 28b3712ae0..36c6974b30 100644 --- a/doc/src/Developer_updating.rst +++ b/doc/src/Developer_updating.rst @@ -389,7 +389,7 @@ This change is **required** or else the code will not compile. Rename of fix STORE/PERATOM to fix STORE/ATOM and change of arguments ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -.. versionchanged:: TBD +.. versionchanged:: 28Mar2023 The available functionality of the internal fix to store per-atom properties was expanded to enable storing data with ghost atoms and to diff --git a/doc/src/Developer_write.rst b/doc/src/Developer_write.rst index c374ec2e77..ef4d06a5f6 100644 --- a/doc/src/Developer_write.rst +++ b/doc/src/Developer_write.rst @@ -6,250 +6,9 @@ be extended by writing new classes that derive from existing parent classes in LAMMPS. Here, some specific coding details are provided for writing code for LAMMPS. -Writing a new fix style -^^^^^^^^^^^^^^^^^^^^^^^ -Writing fixes is a flexible way of extending LAMMPS. Users can -implement many things using fixes: - -- changing particles attributes (positions, velocities, forces, etc.). Examples: FixNVE, FixFreeze. -- reading/writing data. Example: FixRestart. -- adding or modifying properties due to geometry. Example: FixWall. -- interacting with other subsystems or external code: Examples: FixTTM, FixExternal, FixLATTE -- saving information for analysis or future use (previous positions, - for instance). Examples: Fix AveTime, FixStoreState. - - -All fixes are derived from the Fix base class and must have a -constructor with the signature: ``FixPrintVel(class LAMMPS *, int, char **)``. - -Every fix must be registered in LAMMPS by writing the following lines -of code in the header before include guards: - -.. code-block:: c++ - - #ifdef FIX_CLASS - // clang-format off - FixStyle(print/vel,FixPrintVel); - // clang-format on - #else - /* the definition of the FixPrintVel class comes here */ - ... - #endif - -Where ``print/vel`` is the style name of your fix in the input script and -``FixPrintVel`` is the name of the class. The header file would be called -``fix_print_vel.h`` and the implementation file ``fix_print_vel.cpp``. -These conventions allow LAMMPS to automatically integrate it into the -executable when compiling and associate your new fix class with the designated -keyword when it parses the input script. - -Let's write a simple fix which will print the average velocity at the end -of each timestep. First of all, implement a constructor: - -.. code-block:: c++ - - FixPrintVel::FixPrintVel(LAMMPS *lmp, int narg, char **arg) - : Fix(lmp, narg, arg) - { - if (narg < 4) - error->all(FLERR,"Illegal fix print/vel command"); - - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - if (nevery <= 0) - error->all(FLERR,"Illegal fix print/vel command"); - } - -In the constructor you should parse your fix arguments which are -specified in the script. All fixes have pretty much the same syntax: -``fix ``. The -first 3 parameters are parsed by Fix base class constructor, while -```` should be parsed by you. In our case, we need to -specify how often we want to print an average velocity. For instance, -once in 50 timesteps: ``fix 1 print/vel 50``. There is a special variable -in the Fix class called ``nevery`` which specifies how often the method -``end_of_step()`` is called. Thus all we need to do is just set it up. - -The next method we need to implement is ``setmask()``: - -.. code-block:: c++ - - int FixPrintVel::setmask() - { - int mask = 0; - mask |= FixConst::END_OF_STEP; - return mask; - } - -Here the user specifies which methods of your fix should be called -during execution. The constant ``END_OF_STEP`` corresponds to the -``end_of_step()`` method. The most important available methods that -are called during a timestep and the order in which they are called -are shown in the previous section. - -.. code-block:: c++ - - void FixPrintVel::end_of_step() - { - // for add3, scale3 - using namespace MathExtra; - - double** v = atom->v; - int nlocal = atom->nlocal; - double localAvgVel[4]; // 4th element for particles count - memset(localAvgVel, 0, 4 * sizeof(double)); - for (int particleInd = 0; particleInd < nlocal; ++particleInd) { - add3(localAvgVel, v[particleInd], localAvgVel); - } - localAvgVel[3] = nlocal; - double globalAvgVel[4]; - memset(globalAvgVel, 0, 4 * sizeof(double)); - MPI_Allreduce(localAvgVel, globalAvgVel, 4, MPI_DOUBLE, MPI_SUM, world); - scale3(1.0 / globalAvgVel[3], globalAvgVel); - if ((comm->me == 0) && screen) { - fmt::print(screen,"{}, {}, {}\n", - globalAvgVel[0], globalAvgVel[1], globalAvgVel[2]); - } - } - -In the code above, we use MathExtra routines defined in -``math_extra.h``. There are bunch of math functions to work with -arrays of doubles as with math vectors. It is also important to note -that LAMMPS code should always assume to be run in parallel and that -atom data is thus distributed across the MPI ranks. Thus you can -only process data from local atoms directly and need to use MPI library -calls to combine or exchange data. For serial execution, LAMMPS -comes bundled with the MPI STUBS library that contains the MPI library -function calls in dummy versions that only work for a single MPI rank. - -In this code we use an instance of Atom class. This object is stored -in the Pointers class (see ``pointers.h``) which is the base class of -the Fix base class. This object contains references to various class -instances (the original instances are created and held by the LAMMPS -class) with all global information about the simulation system. -Data from the Pointers class is available to all classes inherited from -it using protected inheritance. Hence when you write you own class, -which is going to use LAMMPS data, don't forget to inherit from Pointers -or pass an Pointer to it to all functions that need access. When writing -fixes we inherit from class Fix which is inherited from Pointers so -there is no need to inherit from it directly. - -The code above computes average velocity for all particles in the -simulation. Yet you have one unused parameter in fix call from the -script: ``group_name``. This parameter specifies the group of atoms -used in the fix. So we should compute average for all particles in the -simulation only if ``group_name == "all"``, but it can be any group. -The group membership information of an atom is contained in the *mask* -property of and atom and the bit corresponding to a given group is -stored in the groupbit variable which is defined in Fix base class: - -.. code-block:: c++ - - for (int i = 0; i < nlocal; ++i) { - if (atom->mask[i] & groupbit) { - // Do all job here - } - } - -Class Atom encapsulates atoms positions, velocities, forces, etc. User -can access them using particle index. Note, that particle indexes are -usually changed every few timesteps because of neighbor list rebuilds -and spatial sorting (to improve cache efficiency). - -Let us consider another Fix example: We want to have a fix which stores -atoms position from previous time step in your fix. The local atoms -indexes may not be valid on the next iteration. In order to handle -this situation there are several methods which should be implemented: - -- ``double memory_usage()``: return how much memory the fix uses (optional) -- ``void grow_arrays(int)``: do reallocation of the per particle arrays in your fix -- ``void copy_arrays(int i, int j, int delflag)``: copy i-th per-particle - information to j-th. Used when atom sorting is performed. if delflag is set - and atom j owns a body, move the body information to atom i. -- ``void set_arrays(int i)``: sets i-th particle related information to zero - -Note, that if your class implements these methods, it must call add calls of -add_callback and delete_callback to constructor and destructor. Since we want -to store positions of atoms from previous timestep, we need to add -``double** xold`` to the header file. Than add allocation code -to the constructor: - -.. code-block:: c++ - - FixSavePos::FixSavePos(LAMMPS *lmp, int narg, char **arg), xold(nullptr) - { - //... - memory->create(xold, atom->nmax, 3, "FixSavePos:x"); - atom->add_callback(0); - } - - FixSavePos::~FixSavePos() { - atom->delete_callback(id, 0); - memory->destroy(xold); - } - -Implement the aforementioned methods: - -.. code-block:: c++ - - double FixSavePos::memory_usage() - { - int nmax = atom->nmax; - double bytes = 0.0; - bytes += nmax * 3 * sizeof(double); - return bytes; - } - - void FixSavePos::grow_arrays(int nmax) - { - memory->grow(xold, nmax, 3, "FixSavePos:xold"); - } - - void FixSavePos::copy_arrays(int i, int j, int delflag) - { - memcpy(xold[j], xold[i], sizeof(double) * 3); - } - - void FixSavePos::set_arrays(int i) - { - memset(xold[i], 0, sizeof(double) * 3); - } - - int FixSavePos::pack_exchange(int i, double *buf) - { - int m = 0; - buf[m++] = xold[i][0]; - buf[m++] = xold[i][1]; - buf[m++] = xold[i][2]; - - return m; - } - - int FixSavePos::unpack_exchange(int nlocal, double *buf) - { - int m = 0; - xold[nlocal][0] = buf[m++]; - xold[nlocal][1] = buf[m++]; - xold[nlocal][2] = buf[m++]; - - return m; - } - -Now, a little bit about memory allocation. We use the Memory class which -is just a bunch of template functions for allocating 1D and 2D -arrays. So you need to add include ``memory.h`` to have access to them. - -Finally, if you need to write/read some global information used in -your fix to the restart file, you might do it by setting flag -``restart_global = 1`` in the constructor and implementing methods void -``write_restart(FILE *fp)`` and ``void restart(char *buf)``. -If, in addition, you want to write the per-atom property to restart -files additional settings and functions are needed: - -- a fix flag indicating this needs to be set ``restart_peratom = 1;`` -- ``atom->add_callback()`` and ``atom->delete_callback()`` must be called - a second time with the final argument set to 1 instead of 0 (indicating - restart processing instead of per-atom data memory management). -- the functions ``void pack_restart(int i, double *buf)`` and - ``void unpack_restart(int nlocal, int nth)`` need to be implemented +.. toctree:: + :maxdepth: 1 + Developer_write_pair + Developer_write_fix diff --git a/doc/src/Developer_write_fix.rst b/doc/src/Developer_write_fix.rst new file mode 100644 index 0000000000..f8732f74e3 --- /dev/null +++ b/doc/src/Developer_write_fix.rst @@ -0,0 +1,245 @@ +Writing a new fix style +^^^^^^^^^^^^^^^^^^^^^^^ + +Writing fix styles is a flexible way of extending LAMMPS. Users can +implement many things using fixes. Some fix styles are only used +internally to support compute styles or pair styles: + +- change particles attributes (positions, velocities, forces, etc.). Examples: ``FixNVE``, ``FixFreeze``. +- read or write data. Example: ``FixRestart``. +- adding or modifying properties due to geometry. Example: ``FixWall``. +- interacting with other subsystems or external code: Examples: ``FixTTM``, ``FixExternal``, ``FixMDI`` +- saving information for analysis or future use (previous positions, + for instance). Examples: ``FixAveTime``, ``FixStoreState``. + +All fixes are derived from the ``Fix`` base class and must have a +constructor with the signature: ``FixPrintVel(class LAMMPS *, int, char **)``. + +Every fix must be registered in LAMMPS by writing the following lines +of code in the header before include guards: + +.. code-block:: c++ + + #ifdef FIX_CLASS + // clang-format off + FixStyle(print/vel,FixPrintVel); + // clang-format on + #else + /* the definition of the FixPrintVel class comes here */ + ... + #endif + +Where ``print/vel`` is the style name of your fix in the input script and +``FixPrintVel`` is the name of the class. The header file would be called +``fix_print_vel.h`` and the implementation file ``fix_print_vel.cpp``. +These conventions allow LAMMPS to automatically integrate it into the +executable when compiling and associate your new fix class with the designated +keyword when it parses the input script. + +Let's write a simple fix which will print the average velocity at the end +of each timestep. First of all, implement a constructor: + +.. code-block:: c++ + + FixPrintVel::FixPrintVel(LAMMPS *lmp, int narg, char **arg) + : Fix(lmp, narg, arg) + { + if (narg < 4) utils::missing_cmd_args(FLERR, "fix print/vel", error); + + nevery = utils::inumeric(FLERR,arg[3],false,lmp); + if (nevery <= 0) + error->all(FLERR,"Illegal fix print/vel nevery value: {}", nevery); + } + +In the constructor you should parse the fix arguments which are +specified in the script. All fixes have pretty much the same syntax: +``fix ``. The first 3 +parameters are parsed by Fix base class constructor, while ```` should be parsed by you. In our case, we need to specify +how often we want to print an average velocity. For instance, once in 50 +timesteps: ``fix 1 print/vel 50``. There is a special variable in the +Fix class called ``nevery`` which specifies how often the method +``end_of_step()`` is called. Thus all we need to do is just set it up. + +The next method we need to implement is ``setmask()``: + +.. code-block:: c++ + + int FixPrintVel::setmask() + { + int mask = 0; + mask |= FixConst::END_OF_STEP; + return mask; + } + +Here the we specify which methods of the fix should be called during +:doc:`execution of a timestep `. The constant +``END_OF_STEP`` corresponds to the ``end_of_step()`` method. The most +important available methods that are called during a timestep. + +.. code-block:: c++ + + void FixPrintVel::end_of_step() + { + // for add3, scale3 + using namespace MathExtra; + + double** v = atom->v; + int nlocal = atom->nlocal; + double localAvgVel[4]; // 4th element for particles count + memset(localAvgVel, 0, 4 * sizeof(double)); + for (int particleInd = 0; particleInd < nlocal; ++particleInd) { + add3(localAvgVel, v[particleInd], localAvgVel); + } + localAvgVel[3] = nlocal; + double globalAvgVel[4]; + memset(globalAvgVel, 0, 4 * sizeof(double)); + MPI_Allreduce(localAvgVel, globalAvgVel, 4, MPI_DOUBLE, MPI_SUM, world); + scale3(1.0 / globalAvgVel[3], globalAvgVel); + if ((comm->me == 0) && screen) { + fmt::print(screen,"{}, {}, {}\n", + globalAvgVel[0], globalAvgVel[1], globalAvgVel[2]); + } + } + +In the code above, we use MathExtra routines defined in +``math_extra.h``. There are bunch of math functions to work with +arrays of doubles as with math vectors. It is also important to note +that LAMMPS code should always assume to be run in parallel and that +atom data is thus distributed across the MPI ranks. Thus you can +only process data from local atoms directly and need to use MPI library +calls to combine or exchange data. For serial execution, LAMMPS +comes bundled with the MPI STUBS library that contains the MPI library +function calls in dummy versions that only work for a single MPI rank. + +In this code we use an instance of Atom class. This object is stored +in the Pointers class (see ``pointers.h``) which is the base class of +the Fix base class. This object contains references to various class +instances (the original instances are created and held by the LAMMPS +class) with all global information about the simulation system. +Data from the Pointers class is available to all classes inherited from +it using protected inheritance. Hence when you write you own class, +which is going to use LAMMPS data, don't forget to inherit from Pointers +or pass a Pointer to it to all functions that need access. When writing +fixes we inherit from class Fix which is inherited from Pointers so +there is no need to inherit from it directly. + +The code above computes average velocity for all particles in the +simulation. Yet you have one unused parameter in fix call from the +script: ``group_name``. This parameter specifies the group of atoms +used in the fix. So we should compute average for all particles in the +simulation only if ``group_name == "all"``, but it can be any group. +The group membership information of an atom is contained in the *mask* +property of an atom and the bit corresponding to a given group is +stored in the groupbit variable which is defined in Fix base class: + +.. code-block:: c++ + + for (int i = 0; i < nlocal; ++i) { + if (atom->mask[i] & groupbit) { + // Do all job here + } + } + +Class Atom encapsulates atoms positions, velocities, forces, etc. Users +can access them using particle index. Note, that particle indexes are +usually changed every few timesteps because of neighbor list rebuilds +and spatial sorting (to improve cache efficiency). + +Let us consider another Fix example: We want to have a fix which stores +atoms position from the previous time step in your fix. The local atoms +indexes may not be valid on the next iteration. In order to handle +this situation there are several methods which should be implemented: + +- ``double memory_usage()``: return how much memory the fix uses (optional) +- ``void grow_arrays(int)``: do reallocation of the per-particle arrays in your fix +- ``void copy_arrays(int i, int j, int delflag)``: copy i-th per-particle + information to j-th. Used when atom sorting is performed. if delflag is set + and atom j owns a body, move the body information to atom i. +- ``void set_arrays(int i)``: sets i-th particle related information to zero + +Note, that if your class implements these methods, it must add calls of +add_callback and delete_callback to the constructor and destructor. Since we want +to store positions of atoms from the previous timestep, we need to add +``double** xold`` to the header file. Than add allocation code +to the constructor: + +.. code-block:: c++ + + FixSavePos::FixSavePos(LAMMPS *lmp, int narg, char **arg), xold(nullptr) + { + //... + memory->create(xold, atom->nmax, 3, "FixSavePos:x"); + atom->add_callback(0); + } + + FixSavePos::~FixSavePos() { + atom->delete_callback(id, 0); + memory->destroy(xold); + } + +Implement the aforementioned methods: + +.. code-block:: c++ + + double FixSavePos::memory_usage() + { + int nmax = atom->nmax; + double bytes = 0.0; + bytes += nmax * 3 * sizeof(double); + return bytes; + } + + void FixSavePos::grow_arrays(int nmax) + { + memory->grow(xold, nmax, 3, "FixSavePos:xold"); + } + + void FixSavePos::copy_arrays(int i, int j, int delflag) + { + memcpy(xold[j], xold[i], sizeof(double) * 3); + } + + void FixSavePos::set_arrays(int i) + { + memset(xold[i], 0, sizeof(double) * 3); + } + + int FixSavePos::pack_exchange(int i, double *buf) + { + int m = 0; + buf[m++] = xold[i][0]; + buf[m++] = xold[i][1]; + buf[m++] = xold[i][2]; + + return m; + } + + int FixSavePos::unpack_exchange(int nlocal, double *buf) + { + int m = 0; + xold[nlocal][0] = buf[m++]; + xold[nlocal][1] = buf[m++]; + xold[nlocal][2] = buf[m++]; + + return m; + } + +Now, a little bit about memory allocation. We use the Memory class which +is just a bunch of template functions for allocating 1D and 2D +arrays. So you need to add include ``memory.h`` to have access to them. + +Finally, if you need to write/read some global information used in +your fix to the restart file, you might do it by setting flag +``restart_global = 1`` in the constructor and implementing methods void +``write_restart(FILE *fp)`` and ``void restart(char *buf)``. +If, in addition, you want to write the per-atom property to restart +files additional settings and functions are needed: + +- a fix flag indicating this needs to be set ``restart_peratom = 1;`` +- ``atom->add_callback()`` and ``atom->delete_callback()`` must be called + a second time with the final argument set to 1 instead of 0 (indicating + restart processing instead of per-atom data memory management). +- the functions ``void pack_restart(int i, double *buf)`` and + ``void unpack_restart(int nlocal, int nth)`` need to be implemented + diff --git a/doc/src/Developer_write_pair.rst b/doc/src/Developer_write_pair.rst new file mode 100644 index 0000000000..d70f8ec50b --- /dev/null +++ b/doc/src/Developer_write_pair.rst @@ -0,0 +1,1354 @@ +Writing new pair styles +^^^^^^^^^^^^^^^^^^^^^^^ + +Pair styles are at the core of most simulations with LAMMPS, since they +are used to compute the forces (plus energy and virial contributions, if +needed) on atoms for pairs or small clusters of atoms within a given +cutoff. This is often the dominant computation in LAMMPS, and sometimes +even the only one. Pair styles can be grouped into multiple categories: + +#. simple pairwise additive interactions of point particles + (e.g. :doc:`Lennard-Jones `, :doc:`Morse `, + :doc:`Buckingham `) +#. pairwise additive interactions of point particles with added + :doc:`Coulomb ` interactions or *only* the Coulomb interactions +#. manybody interactions of point particles (e.g. :doc:`EAM `, + :doc:`Tersoff `) +#. complex interactions that include additional per-atom properties + (e.g. Discrete Element Models (DEM), Peridynamics, Ellipsoids) +#. special purpose pair styles that may not even compute forces like + :doc:`pair_style zero ` and :doc:`pair_style tracker + `, or are a wrapper for multiple kinds of interactions + like :doc:`pair_style hybrid `, :doc:`pair_style list `, + and :doc:`pair_style kim ` + +In the text below, we will discuss aspects of implementing pair styles +in LAMMPS by looking at representative case studies. The design of +LAMMPS allows developers to focus on the essentials, which is to compute +the forces (and energies or virial contributions), enter and manage the +global settings as well as the potential parameters, and the pair style +specific parts of reading and writing restart and data files. Most of +the complex tasks like management of the atom positions, domain +decomposition and boundaries, or neighbor list creation are handled +transparently by other parts of the LAMMPS code. + +As shown on the page for :doc:`writing or extending pair styles +`, in order to implement a new pair style, a new class must +be written that is either directly or indirectly derived from the +``Pair`` class. If that class is directly derived from ``Pair``, there +are three methods that *must* be re-implemented, since they are "pure" +in the base class: ``Pair::compute()``, ``Pair::settings()``, +``Pair::coeff()``. In addition, a custom constructor is needed. All +other methods are optional and have default implementations in the base +class (most of which do nothing), but they may need to be overridden +depending on the requirements of the model. + +We are looking at the following cases: + +- `Case 1: a pairwise additive model`_ +- `Case 2: a many-body potential`_ +- `Case 3: a potential requiring communication`_ +- `Case 4: potentials without a compute() function`_ + +---- + +Case 1: a pairwise additive model +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +In this section, we will describe the procedure of adding a simple pair +style to LAMMPS: an empirical model that can be used to model liquid +mercury. The pair style shall be called :doc:`bond/gauss +` and the complete implementation can be found in the +files ``src/EXTRA-PAIR/pair_born_gauss.cpp`` and +``src/EXTRA-PAIR/pair_born_gauss.h`` of the LAMMPS source code. + +Model and general considerations +"""""""""""""""""""""""""""""""" + +The functional form of the model according to :ref:`(Bomont) ` +consists of a repulsive Born-Mayer exponential term and a temperature +dependent, attractive Gaussian term. + +.. math:: + + E = A_0 \exp \left( -\alpha r \right) - A_1 \exp\left[ -\beta \left(r - r_0 \right)^2 \right] + +For the application to mercury, the following parameters are listed: + +- :math:`A_0 = 8.2464 \times 10^{13} \; \textrm{eV}` +- :math:`\alpha = 12.48 \; \AA^{-1}` +- :math:`\beta = 0.44 \; \AA^{-2}` +- :math:`r_0 = 3.56 \; \AA` +- :math:`A_1` is temperature dependent and can be determined from + :math:`A_1 = a_0 + a_1 T + a_2 T^2` with: + + - :math:`a_0 = 1.97475 \times 10^{-2} \; \textrm{eV}` + - :math:`a_1 = 8.40841 \times 10^{-5} \; \textrm{eV/K}` + - :math:`a_2 = -2.58717 \times 10^{-8} \; \textrm{eV/K}^{-2}` + +With the optional cutoff, this means we have a total of 5 or 6 +parameters for each pair of atom types. Additionally, we need to input a +default cutoff value as a global setting. + +Because of the combination of Born-Mayer with a Gaussian, the pair style +shall be named "born/gauss" and thus the class name would be +``PairBornGauss`` and the source files ``pair_born_gauss.h`` and +``pair_born_gauss.cpp``. Since this is a rather uncommon potential, it +shall be added to the :ref:`EXTRA-PAIR ` package. + +Header file +""""""""""" + +The first segment of any LAMMPS source should be the copyright and +license statement. Note the marker in the first line to indicate to +editors like emacs that this file is a C++ source, even though the .h +extension suggests a C source (this is a convention inherited from the +very beginning of the C++ version of LAMMPS). + +.. code-block:: c++ + + /* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + +Every pair style must be registered in LAMMPS by including the following +lines of code in the second part of the header after the copyright +message and before the include guards for the class definition: + +.. code-block:: c++ + + #ifdef PAIR_CLASS + // clang-format off + PairStyle(born/gauss,PairBornGauss); + // clang-format on + #else + + /* the definition of the PairBornGauss class (see below) is inserted here */ + + #endif + +This block of between ``#ifdef PAIR_CLASS`` and ``#else`` will be +included by the ``Force`` class in ``force.cpp`` to build a map of +"factory functions" that will create an instance of these classes and +return a pointer to it. The map connects the name of the pair style, +"born/gauss", to the name of the class, ``PairBornGauss``. During +compilation, LAMMPS constructs a file ``style_pair.h`` that contains +``#include`` statements for all "installed" pair styles. Before +including ``style_pair.h`` into ``force.cpp``, the ``PAIR_CLASS`` define +is set and the ``PairStyle(name,class)`` macro defined. The code of the +macro adds the installed pair styles to the "factory map" which enables +the :doc:`pair_style command ` to create the pair style +instance. + +The list of header files to include is automatically updated by the +build system if there are new files, so the presence of the new header +file in the ``src/EXTRA-PAIR`` folder and the enabling of the EXTRA-PAIR +package will trigger LAMMPS to include the new pair style when it is +(re-)compiled. The "// clang-format" format comments are needed so that +running :ref:`clang-format ` on the file will not insert +unwanted blanks between "born", "/", and "gauss" which would break the +``PairStyle`` macro. + +The third part of the header file is the actual class definition of the +``PairBornGauss`` class. This has the prototypes for all member +functions that will be implemented by this pair style. This includes +:doc:`a few required and a number of optional functions `. +All functions that were labeled in the base class as "virtual" must be +given the "override" property, as it is done in the code shown below. + +The "override" property helps to detect unexpected mismatches because +compilation will stop with an error in case the signature of a function +is changed in the base class without also changing it in all derived +classes. For example, if this change added an optional argument with a +default value, then all existing source code *calling* the function +would not need changes and still compile, but the function in the +derived class would no longer override the one in the base class due to +the different number of arguments and the behavior of the pair style is +thus changed in an unintended way. Using the "override" keyword +prevents such issues. + +.. code-block:: c++ + + #ifndef LMP_PAIR_BORN_GAUSS_H + #define LMP_PAIR_BORN_GAUSS_H + + #include "pair.h" + + namespace LAMMPS_NS { + + class PairBornGauss : public Pair { + public: + PairBornGauss(class LAMMPS *); + ~PairBornGauss() override; + + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + double init_one(int, int) override; + + void write_restart(FILE *) override; + void read_restart(FILE *) override; + void write_restart_settings(FILE *) override; + void read_restart_settings(FILE *) override; + void write_data(FILE *) override; + void write_data_all(FILE *) override; + + double single(int, int, int, int, double, double, double, double &) override; + void *extract(const char *, int &) override; + +Also, variables and arrays for storing global settings and potential +parameters are defined. Since these are internal to the class, they are +placed after a "protected:" label. + +.. code-block:: c++ + + protected: + double cut_global; + double **cut; + double **biga0, **alpha, **biga1, **beta, **r0; + double **a0, **a1, **a2; + double **offset; + + virtual void allocate(); + }; + } // namespace LAMMPS_NS + #endif + +Implementation file +""""""""""""""""""" + +We move on to the implementation of the ``PairBornGauss`` class in the +``pair_born_gauss.cpp`` file. This file also starts with a LAMMPS +copyright and license header. Below that notice is typically the space +where comments may be added with additional information about this +specific file, the author(s), affiliation(s), and email address(es). +This way the contributing author(s) can be easily contacted, when +there are questions about the implementation later. Since the file(s) +may be around for a long time, it is beneficial to use some kind of +"permanent" email address, if possible. + +.. code-block:: c++ + + /* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + + // Contributing author: Axel Kohlmeyer, Temple University, akohlmey@gmail.com + + #include "pair_born_gauss.h" + + #include "atom.h" + #include "comm.h" + #include "error.h" + #include "fix.h" + #include "force.h" + #include "memory.h" + #include "neigh_list.h" + + #include + #include + + using namespace LAMMPS_NS; + +The second section of the implementation file has various include +statements. The include file for the class header has to come first, +then a block of LAMMPS classes (sorted alphabetically) followed by a +block of system headers and others, if needed. Note the standardized +C++ notation for headers of C-library functions (``cmath`` instead of +``math.h``). The final statement of this segment imports the +``LAMMPS_NS::`` namespace globally for this file. This way, all LAMMPS +specific functions and classes do not have to be prefixed with +``LAMMPS_NS::``. + +Constructor and destructor (required) +""""""""""""""""""""""""""""""""""""" + +The first two functions in the implementation source file are typically +the constructor and the destructor. + +Pair styles are different from most classes in LAMMPS that define a +"style", as their constructor only uses the LAMMPS class instance +pointer as an argument, but **not** the command line arguments of the +:doc:`pair_style command `. Instead, those arguments are +processed in the ``Pair::settings()`` function (or rather the version in +the derived class). The constructor is the place where global defaults +are set and specifically flags are set indicating which optional +features of a pair style are available. + +.. code-block:: c++ + + /* ---------------------------------------------------------------------- */ + + PairBornGauss::PairBornGauss(LAMMPS *lmp) : Pair(lmp) + { + writedata = 1; + } + +The `writedata = 1;` statement indicates that the pair style is capable +of writing the current pair coefficient parameters to data files. That +is, the class implements specific versions for ``Pair::data()`` and +``Pair::data_all()``. Other statements that could be added here would +be `single_enable = 1;` or `respa_enable = 0;` to indicate that the +``Pair::single()`` function is present and the +``Pair::compute_(inner|middle|outer)`` functions are not, but those are +also the default settings and already set in the base class. + +In the destructor, we need to delete all memory that was allocated by the +pair style, usually to hold force field parameters that were entered +with the :doc:`pair_coeff command `. Most of those array +pointers will need to be declared in the derived class header, but some +(e.g. setflag, cutsq) are already declared in the base class. + +.. code-block:: c++ + + PairBornGauss::~PairBornGauss() + { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cut); + memory->destroy(biga0); + memory->destroy(alpha); + memory->destroy(biga1); + memory->destroy(beta); + memory->destroy(r0); + memory->destroy(offset); + } + } + + +Settings and coefficients (required) +"""""""""""""""""""""""""""""""""""" + +To enter the global pair style settings and the pair style parameters, +the functions ``Pair::settings()`` and ``Pair::coeff()`` need to be +re-implemented. The arguments to the ``settings()`` function are the +arguments given to the :doc:`pair_style command `. +Normally, those would already be processed as part of the constructor, +but moving this to a separate function allows users to change global +settings like the default cutoff without having to reissue all +pair_coeff commands or re-read the ``Pair Coeffs`` sections from the +data file. In the ``settings()`` function, also the arrays for storing +parameters, to define cutoffs, track with pairs of parameters have been +explicitly set are allocated and, if needed, initialized. In this case, +the memory allocation and initialization is moved to a function +``allocate()``. + +.. code-block:: c++ + + /* ---------------------------------------------------------------------- + allocate all arrays + ------------------------------------------------------------------------- */ + + void PairBornGauss::allocate() + { + allocated = 1; + int np1 = atom->ntypes + 1; + + memory->create(setflag, np1, np1, "pair:setflag"); + for (int i = 1; i < np1; i++) + for (int j = i; j < np1; j++) setflag[i][j] = 0; + + memory->create(cutsq, np1, np1, "pair:cutsq"); + memory->create(cut, np1, np1, "pair:cut"); + memory->create(biga0, np1, np1, "pair:biga0"); + memory->create(alpha, np1, np1, "pair:alpha"); + memory->create(biga1, np1, np1, "pair:biga1"); + memory->create(beta, np1, np1, "pair:beta"); + memory->create(r0, np1, np1, "pair:r0"); + memory->create(offset, np1, np1, "pair:offset"); + } + + /* ---------------------------------------------------------------------- + global settings + ------------------------------------------------------------------------- */ + + void PairBornGauss::settings(int narg, char **arg) + { + if (narg != 1) error->all(FLERR, "Pair style bond/gauss must have exactly one argument"); + cut_global = utils::numeric(FLERR, arg[0], false, lmp); + + // reset per-type pair cutoffs that have been explicitly set previously + + if (allocated) { + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } + } + +The arguments to the ``coeff()`` function are the arguments to the +:doc:`pair_coeff command `. The function is also called +when processing the ``Pair Coeffs`` or ``PairIJ Coeffs`` sections of +data files. In the case of the ``Pair Coeffs`` section, there is only +one atom type per line and thus the first argument is duplicated. Since +the atom type arguments of the :doc:`pair_coeff command ` +may be a range (e.g. \*\ 3 for atom types 1, 2, and 3), the +corresponding arguments are passed to the :cpp:func:`utils::bounds() +` function which will then return the low +and high end of the range. Note that the ``setflag`` array is set to 1 +for all pairs of atom types processed by this call. This information is +later used in the ``init_one()`` function to determine if any coefficients +are missing and, if supported by the potential, generate those missing +coefficients from the selected mixing rule. + +.. code-block:: c++ + + /* ---------------------------------------------------------------------- + set coeffs for one or more type pairs + ------------------------------------------------------------------------- */ + + void PairBornGauss::coeff(int narg, char **arg) + { + if (narg < 7 || narg > 8) error->all(FLERR, "Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + + double biga0_one = utils::numeric(FLERR, arg[2], false, lmp); + double alpha_one = utils::numeric(FLERR, arg[3], false, lmp); + double biga1_one = utils::numeric(FLERR, arg[4], false, lmp); + double beta_one = utils::numeric(FLERR, arg[5], false, lmp); + double r0_one = utils::numeric(FLERR, arg[6], false, lmp); + double cut_one = cut_global; + if (narg == 10) cut_one = utils::numeric(FLERR, arg[7], false, lmp); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + biga0[i][j] = biga0_one; + alpha[i][j] = alpha_one; + biga1[i][j] = biga1_one; + beta[i][j] = beta_one; + r0[i][j] = r0_one; + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); + } + +Initialization +"""""""""""""" + +The ``init_one()`` function is called during the :doc:`"init" phase +` of a simulation. This is where potential parameters +are checked for completeness, derived parameters computed (e.g. the +"offset" of the potential energy at the cutoff distance for use with the +:doc:`pair_modify shift yes ` command). If a pair style +supports generating "mixed" parameters (i.e. where both atoms of a pair +have a different atom type) using a "mixing rule" from the parameters of +the type with itself, this is the place to compute and store those mixed +values. The *born/gauss* pair style does not support mixing, so we only +check for completeness. Another purpose of the ``init_one()`` function +is to symmetrize the potential parameter arrays. The return value of +the function is the cutoff for the given pair of atom types. This +information is used by the neighbor list code to determine the largest +cutoff and then build the neighbor lists accordingly. + +.. code-block:: c++ + + /* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i + ------------------------------------------------------------------------- */ + + double PairBornGauss::init_one(int i, int j) + { + if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); + + if (offset_flag) { + double dr = cut[i][j] - r0[i][j]; + offset[i][j] = + biga0[i][j] * exp(-alpha[i][j] * cut[i][j]) - biga1[i][j] * exp(-beta[i][j] * dr * dr); + } else + offset[i][j] = 0.0; + + biga0[j][i] = biga0[i][j]; + alpha[j][i] = alpha[i][j]; + biga1[j][i] = biga1[i][j]; + beta[j][i] = beta[i][j]; + r0[j][i] = r0[i][j]; + offset[j][i] = offset[i][j]; + + return cut[i][j]; + } + + +Computing forces from the neighbor list (required) +"""""""""""""""""""""""""""""""""""""""""""""""""" + +The ``compute()`` function is the "workhorse" of a pair style. This is +where we have the nested loops over all pairs of particles from the +neighbor list to compute forces and - if needed - energies and virials. + +The first part is to define some variables for later use and store +cached copies of data or pointers that we need to access frequently. Also, +this is a good place to call ``Pair::ev_init()``, which initializes +several flags derived from the `eflag` and `vflag` parameters signaling +whether the energy and virial need to be tallied and whether only globally +or also per-atom. + +.. code-block:: c++ + + /* ---------------------------------------------------------------------- */ + + void PairBornGauss::compute(int eflag, int vflag) + { + int i, j, ii, jj, inum, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; + double rsq, r, dr, aexp, bexp, factor_lj; + int *ilist, *jlist, *numneigh, **firstneigh; + + evdwl = 0.0; + ev_init(eflag, vflag); + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + +The outer loop (index *i*) is over local atoms of our sub-domain. +Typically, the value of `inum` (the number of neighbor lists) is the +same as the number of local atoms (= atoms *owned* by this sub-domain). +But when the pair style is used as a sub-style of a :doc:`hybrid pair +style ` or neighbor list entries are removed with +:doc:`neigh_modify exclude `, this number may be +smaller. The array ``list->ilist`` has the (local) indices of the atoms +for which neighbor lists have been created. Then ``list->numneigh`` is +an `inum` sized array with the number of entries of each list of +neighbors, and ``list->firstneigh`` is a list of pointers to those lists. + +For efficiency reasons, cached copies of some properties of the outer +loop atoms are also initialized. + +.. code-block:: c++ + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + +The inner loop (index *j*) processes the neighbor lists. The neighbor +list code encodes in the upper 2 bits whether a pair is a regular pair +of neighbor (= 0) or a pair of 1-2 (= 1), 1-3 (= 2), or 1-4 (= 3) +:doc:`"special" neighbor `. The ``sbmask()`` inline +function extracts those bits and converts them into a number. This +number is used to look up the corresponding scaling factor for the +non-bonded interaction from the ``force->special_lj`` array and stores +it in the `factor_lj` variable. Due to the additional bits, the value +of *j* would be out of range when accessing data from per-atom arrays, +so we apply the NEIGHMASK constant with a bit-wise and operation to mask +them out. This step *must* be done, even if a pair style does not use +special bond scaling of forces and energies to avoid segmentation faults. + +With the corrected *j* index, it is now possible to compute the distance +of the pair. For efficiency reasons, the square root is only taken +*after* the check for the cutoff (which has been stored as squared +cutoff by the ``Pair`` base class). For some pair styles, like the 12-6 +Lennard-Jones potential, computing the square root can be avoided +entirely. + +.. code-block:: c++ + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + jtype = type[j]; + +The following block of code is the actual application of the model +potential to compute the force. Note, that *fpair* is the pair-wise +force divided by the distance, as this simplifies the projection of the +x-, y-, and z-components of the force vector by simply multiplying with +the respective distances in those directions. + +.. code-block:: c++ + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + dr = r - r0[itype][jtype]; + aexp = biga0[itype][jtype] * exp(-alpha[itype][jtype] * r); + bexp = biga1[itype][jtype] * exp(-beta[itype][jtype] * dr * dr); + fpair = alpha[itype][jtype] * aexp; + fpair -= 2.0 * beta[itype][jtype] * dr * bexp; + fpair *= factor_lj / r; + +In the next block, the force is added to the per-atom force arrays. This +pair style uses a "half" neighbor list (each pair is listed only once) +so we take advantage of the fact that :math:`\vec{F}_{ij} = +-\vec{F}_{ji}`, i.e. apply Newton's third law. The force is *always* +stored when the atom is a "local" atom. Index *i* atoms are always "local" +(i.e. *i* < nlocal); index *j* atoms may be "ghost" atoms (*j* >= nlocal). + +Depending on the settings used with the :doc:`newton command `, +those pairs are only listed once globally (newton_pair == 1), then +forces must be stored even with ghost atoms and after all forces are +computed a "reverse communication" is performed to add those ghost atom +forces to their corresponding local atoms. If the setting is disabled, +then the extra communication is skipped, since for pairs straddling +sub-domain boundaries, the forces are computed twice and only stored +with the local atoms in the domain that *owns* it. + +.. code-block:: c++ + + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx * fpair; + f[j][1] -= dely * fpair; + f[j][2] -= delz * fpair; + } + +The ``ev_tally()`` function tallies global or per-atom energy and +virial. For typical MD simulations, the potential energy is merely a +diagnostic and only needed on output. Similarly, the pressure may only +be computed for (infrequent) thermodynamic output. For all timesteps +where this information is not needed either, `eflag` or `evflag` are +zero and the computation and call to the tally function skipped. Note +that evdwl is initialized to zero at the beginning of the function, so +that it still is valid to access it, even if the energy is not computed +(e.g. when only the virial is needed). + +.. code-block:: c++ + + if (eflag) evdwl = factor_lj * (aexp - bexp - offset[itype][jtype]); + if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz); + } + } + } + +If only the global virial is needed and no energy, then calls to +``ev_tally()`` can be avoided altogether, and the global virial can be +computed more efficiently from the dot product of the total per-atom +force vector and the position vector of the corresponding atom, +:math:`\vec{F}\cdot\vec{r}`. This has to be done *after* all pair-wise +forces are computed and *before* the reverse communication to collect +data from ghost atoms, since the position has to be the position that was +used to compute the force, i.e. *not* the "local" position if that ghost +atom is a periodic copy. + +.. code-block:: c++ + + if (vflag_fdotr) virial_fdotr_compute(); + } + + +Computing force and energy for a single pair +"""""""""""""""""""""""""""""""""""""""""""" + +Certain features in LAMMPS only require computing interactions between +individual pairs of atoms and the (optional) ``single()`` function is +needed to support those features (e.g. for tabulation of force and +energy with :doc:`pair_write `). This is a repetition of +the force kernel in the ``compute()`` function, but only for a single +pair of atoms, where the (squared) distance is provided as a parameter +(so it may not even be an existing distance between two specific atoms). +The energy is returned as the return value of the function and the force +as the `fforce` reference. Note, that this is, similar to how *fpair* +is used in the ``compute()`` function, the magnitude of the force along +the vector between the two atoms *divided* by the distance. + +The ``single()`` function is optional, but it is expected to be +implemented for any true pair-wise additive potential. Many-body +potentials and special case potentials do not implement it. In a few +special cases (EAM, long-range Coulomb), the ``single()`` function +implements the pairwise additive part of the complete force interaction +and depends on either pre-computed properties (derivative of embedding +term for EAM) or post-computed non-pair-wise force contributions (KSpace +style in case of long-range Coulomb). + +The member variable `single_enable` should be set to 0 in the +constructor, if it is not implemented (its default value is 1). + +.. code-block:: c++ + + /* ---------------------------------------------------------------------- */ + + double PairBornGauss::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, + double /*factor_coul*/, double factor_lj, double &fforce) + { + double r, dr, aexp, bexp; + + r = sqrt(rsq); + dr = r - r0[itype][jtype]; + aexp = biga0[itype][jtype] * exp(-alpha[itype][jtype] * r); + bexp = biga1[itype][jtype] * exp(-beta[itype][jtype] * dr * dr); + + fforce = factor_lj * (alpha[itype][jtype] * aexp - 2.0 * dr * beta[itype][jtype] * bexp) / r; + return factor_lj * (aexp - bexp - offset[itype][jtype]); + } + + +Reading and writing of restart files +"""""""""""""""""""""""""""""""""""" + +Support for writing and reading binary restart files is provided by the +following four functions. Writing is only done by MPI processor rank 0. +The output of global (not related to atom types) settings is usually +delegated to the ``write_restart_settings()`` function. This restart +facility is commonly only used, if there are small number of per-type +parameters. For potentials that use per-element parameters or tabulated +data and read these from files, those parameters and the name of the +potential file are not written to restart files and the :doc:`pair_coeff +command ` has to re-issued when restarting. For pair styles +like "born/gauss" that do support writing to restart files, this is not +required. + +Implementing the functions to read and write binary restart files is +optional. The member variable `restartinfo` should be set to 0 in the +constructor, if they are not implemented (its default value is 1). + +.. code-block:: c++ + + /* ---------------------------------------------------------------------- + proc 0 writes to restart file + ------------------------------------------------------------------------- */ + + void PairBornGauss::write_restart(FILE *fp) + { + write_restart_settings(fp); + + int i, j; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j], sizeof(int), 1, fp); + if (setflag[i][j]) { + fwrite(&biga0[i][j], sizeof(double), 1, fp); + fwrite(&alpha[i][j], sizeof(double), 1, fp); + fwrite(&biga1[i][j], sizeof(double), 1, fp); + fwrite(&beta[i][j], sizeof(double), 1, fp); + fwrite(&r0[i][j], sizeof(double), 1, fp); + fwrite(&cut[i][j], sizeof(double), 1, fp); + } + } + } + } + + /* ---------------------------------------------------------------------- + proc 0 writes to restart file + ------------------------------------------------------------------------- */ + + void PairBornGauss::write_restart_settings(FILE *fp) + { + fwrite(&cut_global, sizeof(double), 1, fp); + fwrite(&offset_flag, sizeof(int), 1, fp); + fwrite(&mix_flag, sizeof(int), 1, fp); + } + +Similarly, on reading, only MPI processor rank 0 has opened the restart +file and will read the data. The data is then distributed across all +parallel processes using calls to ``MPI_Bcast()``. Before reading atom +type specific data, the corresponding storage needs to be allocated. +Order and number or storage size of items read must be exactly the same +as when writing, or else the data will be read incorrectly. + +Reading uses the :cpp:func:`utils::sfread ` +utility function to detect read errors and short reads, so that LAMMPS +can abort if that happens, e.g. when the restart file is corrupted. + +.. code-block:: c++ + + /* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts + ------------------------------------------------------------------------- */ + + void PairBornGauss::read_restart(FILE *fp) + { + read_restart_settings(fp); + + allocate(); + + int i, j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error); + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); + if (setflag[i][j]) { + if (me == 0) { + utils::sfread(FLERR, &biga0[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &alpha[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &biga1[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &beta[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error); + } + MPI_Bcast(&biga0[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&alpha[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&biga1[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&beta[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&r0[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world); + } + } + } + } + + /* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts + ------------------------------------------------------------------------- */ + + void PairBornGauss::read_restart_settings(FILE *fp) + { + if (comm->me == 0) { + utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error); + utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error); + } + MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world); + } + +Writing coefficients to data files +"""""""""""""""""""""""""""""""""" + +The ``write_data()`` and ``write_data_all()`` functions are optional and +write out the current state of the :doc:`pair_coeff +settings` as "Pair Coeffs" or "PairIJ Coeffs" sections to a +data file when using the :doc:`write_data command `. The +``write_data()`` only writes out the diagonal elements of the pair +coefficient matrix, as that is required for the format of the "Pair +Coeffs" section. It is called when the "pair" option of the +:doc:`write_data command ` is "ii" (the default). This is +suitable for force fields where *all* off-diagonal terms of the pair +coefficient matrix are generated from mixing. If explicit settings for +off-diagonal elements were made, LAMMPS will print a warning, as those +would be lost. To avoid this, the "pair ij" option of :doc:`write_data +` can be used which will trigger calling the +``write_data_all()`` function instead, which will write out all settings +of the pair coefficient matrix (regardless of whether they were +originally created from mixing or not). + +These data file output functions are only useful for true pair-wise +additive potentials, where the potential parameters can be entered +through *multiple* :doc:`pair_coeff commands `. Pair styles +that require a single "pair_coeff \* \*" command line are not compatible +with reading their parameters from data files. For pair styles like +*born/gauss* that do support writing to data files, the potential +parameters will be read from the data file, if present and +:doc:`pair_coeff commands ` may not be needed. + +The member variable ``writedata`` should be set to 1 in the constructor, +if these functions are implemented (the default value is 0). + +.. code-block:: c++ + + /* ---------------------------------------------------------------------- + proc 0 writes to data file + ------------------------------------------------------------------------- */ + + void PairBornGauss::write_data(FILE *fp) + { + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp, "%d %g %g %g %g %g\n", i, biga0[i][i], alpha[i][i], biga1[i][i], beta[i][i], + r0[i][i]); + } + + /* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file + ------------------------------------------------------------------------- */ + + void PairBornGauss::write_data_all(FILE *fp) + { + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp, "%d %d %g %g %g %g %g %g\n", i, j, biga0[i][j], alpha[i][j], biga1[i][j], + beta[i][j], r0[i][j], cut[i][j]); + } + + +Give access to internal data +"""""""""""""""""""""""""""" + +The purpose of the ``extract()`` function is to facilitate access to +internal data of the pair style by other parts of LAMMPS. One possible +application is to use :doc:`fix adapt ` to gradually change +potential parameters during a run. Here, we implement access to the +pair coefficient matrix parameters. + +.. code-block:: c++ + + /* ---------------------------------------------------------------------- */ + + void *PairBornGauss::extract(const char *str, int &dim) + { + dim = 2; + if (strcmp(str, "biga0") == 0) return (void *) biga0; + if (strcmp(str, "biga1") == 0) return (void *) biga1; + if (strcmp(str, "r0") == 0) return (void *) r0; + return nullptr; + } + +Since the mercury potential, for which we have implemented the +born/gauss pair style, has a temperature dependent parameter "biga1", we +can automatically adapt the potential based on the Taylor-MacLaurin +expansion for "biga1" when performing a simulation with a temperature +ramp. LAMMPS commands for that application are given below: + +.. code-block:: LAMMPS + + variable tlo index 300.0 + variable thi index 600.0 + variable temp equal ramp(v_tlo,v_thi) + variable biga1 equal (-2.58717e-8*v_temp+8.40841e-5)*v_temp+1.97475e-2 + + fix 1 all nvt temp ${tlo} ${thi} 0.1 + fix 2 all adapt 1 pair born/gauss biga1 * * v_biga1 + +Case 2: a many-body potential +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Since there is a detailed description of the purpose and general layout +of a pair style in the previous case, we will focus on where the +implementation of a typical many-body potential *differs* from a +pair-wise additive potential. We will use the implementation of the +Tersoff potential as :doc:`pair_style tersoff ` as an +example. The complete implementation can be found in the files +``src/MANYBODY/pair_tersoff.cpp`` and ``src/MANYBODY/pair_tersoff.h`` of +the LAMMPS source code. + +Constructor +""""""""""" + +In the constructor, several :doc:`pair style flags ` must +be set differently for many-body potentials: + +- the potential is not pair-wise additive, so the ``single()`` function + cannot be used. This is indicated by setting the `single_enable` + member variable to 0 (default value is 1) +- many-body potentials are usually not written to :doc:`binary + restart files `. This is indicated by setting the member + variable `restartinfo` to 0 (default is 1) +- many-body potentials typically read *all* parameters from a file which + stores parameters indexed with a string (e.g. the element). For this, + only a single :doc:`pair_coeff \* \* ` command is allowed. + This requirement is set and checked for, when the member variable + `one_coeff` is set to 1 (default value is 0) +- many-body potentials can produce incorrect results if pairs of atoms + are excluded from the neighbor list, e.g. explicitly by + :doc:`neigh_modify exclude ` or implicitly through + defining bonds, angles, etc. and having a :doc:`special_bonds setting + ` that is not "special_bonds lj/coul 1.0 1.0 1.0". + LAMMPS will check for this and print a suitable warning, when the + member variable `manybody_flag` is set to 1 (default value is 0). + +.. code-block:: c++ + + PairTersoff::PairTersoff(LAMMPS *lmp) : Pair(lmp) + { + single_enable = 0; + restartinfo = 0; + one_coeff = 1; + manybody_flag = 1; + +Neighbor list request +""""""""""""""""""""" + +For computing the three-body interactions of the Tersoff potential a +"full" neighbor list (both atoms of a pair are listed in each other's +neighbor list) is required. By default a "half" neighbor list is +requested (each pair is listed only once). The request is made in +the ``init_style()`` function. A more in-depth discussion of neighbor +lists in LAMMPS and how to request them is in :ref:`this section of the +documentation ` + +Also, additional conditions must be met for some global settings which +are checked in the ``init_style()`` function. + +.. code-block:: c++ + + /* ---------------------------------------------------------------------- + init specific to this pair style + ------------------------------------------------------------------------- */ + + void PairTersoff::init_style() + { + if (atom->tag_enable == 0) + error->all(FLERR,"Pair style Tersoff requires atom IDs"); + if (force->newton_pair == 0) + error->all(FLERR,"Pair style Tersoff requires newton pair on"); + + // need a full neighbor list + + neighbor->add_request(this,NeighConst::REQ_FULL); + } + +Computing forces from the neighbor list +""""""""""""""""""""""""""""""""""""""" + +Computing forces for a many-body potential is usually more complex than +for a pair-wise additive potential and there are multiple components. +For Tersoff, there is a pair-wise additive two-body term (two nested +loops over indices *i* and *j*) and a three-body term (three nested +loops over indices *i*, *j*, and *k*). Since the neighbor list has +all neighbors up to the maximum cutoff (for the two-body term), but +the three-body interactions have a significantly shorter cutoff, +a "short neighbor list" is also constructed at the same time while computing +the two-body term and looping over the neighbor list for the first time. + +.. code-block:: c++ + + if (rsq < cutshortsq) { + neighshort[numshort++] = j; + if (numshort >= maxshort) { + maxshort += maxshort/2; + memory->grow(neighshort,maxshort,"pair:neighshort"); + } + } + +For the two-body term, only a half neighbor list would be needed, even +though we have requested a full list (for the three-body loops). +Rather than computing all interactions twice, we skip over half of +the entries. This is done in a slightly complex way to make certain +the same choice is made across all subdomains and so that there is +no load imbalance introduced. + +.. code-block:: c++ + + jtag = tag[j]; + if (itag > jtag) { + if ((itag+jtag) % 2 == 0) continue; + } else if (itag < jtag) { + if ((itag+jtag) % 2 == 1) continue; + } else { + if (x[j][2] < x[i][2]) continue; + if (x[j][2] == ztmp && x[j][1] < ytmp) continue; + if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; + } + +For the three-body term, there is one additional nested loop and it uses +the "short" neighbor list, accumulated previously. + +.. code-block:: c++ + + // three-body interactions + // skip immediately if I-J is not within cutoff + double fjxtmp,fjytmp,fjztmp; + + for (jj = 0; jj < numshort; jj++) { + j = neighshort[jj]; + jtype = map[type[j]]; + + [...] + + for (kk = 0; kk < numshort; kk++) { + if (jj == kk) continue; + k = neighshort[kk]; + ktype = map[type[k]]; + + [...] + } + [...] + + +Reading potential parameters +"""""""""""""""""""""""""""" + +For the Tersoff potential, the parameters are listed in a file and +associated with triples of elements. Because we have set the +``one_coeff`` flag to 1 in the constructor, there may only be a single +:doc:`pair_coeff \* \* ` line in the input for this pair +style, and as a consequence the ``coeff()`` function will only be called +once. Thus, the ``coeff()`` function has to do three tasks, each of +which is delegated to a function in the ``PairTersoff`` class: + +#. map elements to atom types. Those follow the potential file name in the + command line arguments and are processed by the ``map_element2type()`` function. +#. read and parse the potential parameter file in the ``read_file()`` function. +#. Build data structures where the original and derived parameters are + indexed by all possible triples of atom types and thus can be looked + up quickly in the loops for the force computation + +.. code-block:: c++ + + void PairTersoff::coeff(int narg, char **arg) + { + if (!allocated) allocate(); + + map_element2type(narg-3,arg+3); + + // read potential file and initialize potential parameters + + read_file(arg[2]); + setup_params(); + } + + +Case 3: a potential requiring communication +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +For some models, the interactions between atoms depends on properties of +their environment which have to be computed *before* the the forces can +be computed. Since LAMMPS is designed to run in parallel using a +:doc:`domain decomposition strategy `, not all +information of the atoms may be directly available and thus +communication steps may be need to collect data from ghost atoms of +neighboring subdomains or send data to ghost atoms for application +during the pairwise computation. + +Specifically, two communication patterns are needed: a "reverse +communication" and a "forward communication". The reverse communication +collects data added to "ghost" atoms from neighboring sub-domains and +sums it to their corresponding "local" atoms. This communication is +only required and thus executed when the ``Force::newton_pair`` setting +is 1 (i.e. :doc:`newton on `, the default). The forward +communication is used to copy computed per-atom data from "local" atoms +to their corresponding "ghost" atoms in neighboring sub-domains. + +For this we will look at how the embedding term of the :doc:`embedded +atom potential EAM ` is implemented in LAMMPS. The complete +implementation of this pair style can be found in the files +``src/MANYBODY/pair_eam.cpp`` and ``src/MANYBODY/pair_eam.h`` of the +LAMMPS source code. + +Allocating additional per-atom storage +"""""""""""""""""""""""""""""""""""""" + +First suitable (local) per-atom arrays (`rho`, `fp`, `numforce`) are +allocated. These have to be large enough to include ghost atoms, are not +used outside the ``compute()`` function and are re-initialized to zero +once per timestep. + +.. code-block:: c++ + + if (atom->nmax > nmax) { + memory->destroy(rho); + memory->destroy(fp); + memory->destroy(numforce); + nmax = atom->nmax; + memory->create(rho,nmax,"pair:rho"); + memory->create(fp,nmax,"pair:fp"); + memory->create(numforce,nmax,"pair:numforce"); + } + +Reverse communication +""""""""""""""""""""" + +Then a first loop over all pairs (*i* and *j*) is performed, where data +is stored in the `rho` array representing the electron density at the site of +*i* contributed from all neighbors *j*. Since the EAM pair style uses +a half neighbor list (for efficiency reasons), a reverse communication is +needed to collect the contributions to `rho` from ghost atoms (only if +:doc:`newton on ` is set for pair styles). + +.. code-block:: c++ + + if (newton_pair) comm->reverse_comm(this); + +To support the reverse communication, two functions must be defined: +``pack_reverse_comm()`` that copies relevant data into a buffer for ghost +atoms and ``unpack_reverse_comm()`` that takes the collected data and adds +it to the `rho` array for the corresponding local atoms that match the +ghost atoms. In order to allocate sufficiently sized buffers, a flag +must be set in the pair style constructor. Since in this case a single +double precision number is communicated per atom, the `comm_reverse` +member variable is set to 1 (default is 0 = no reverse communication). + +.. code-block:: c++ + + int PairEAM::pack_reverse_comm(int n, int first, double *buf) + { + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) buf[m++] = rho[i]; + return m; + } + + void PairEAM::unpack_reverse_comm(int n, int *list, double *buf) + { + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + rho[j] += buf[m++]; + } + } + +Forward communication +""""""""""""""""""""" + +From the density array `rho`, the derivative of the embedding energy +`fp` is computed. The computation is only done for "local" atoms, but +for the force computation, that property also is needed on ghost atoms. +For that a forward communication is needed. + +.. code-block:: c++ + + comm->forward_comm(this); + +Similar to the reverse communication, this requires implementing a +``pack_forward_comm()`` and an ``unpack_forward_comm()`` function. +Since there is one double precision number per atom that needs to be +communicated, we must set the `comm_forward` member variable to 1 +(default is 0 = no forward communication). + +.. code-block:: c++ + + int PairEAM::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) + { + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = fp[j]; + } + return m; + } + + void PairEAM::unpack_forward_comm(int n, int first, double *buf) + { + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) fp[i] = buf[m++]; + } + +Case 4: potentials without a compute() function +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +A small number of pair style classes do not implement a ``compute()`` +function, but instead use that of a different pair style. + +Embedded atom variants "eam/fs" and "eam/alloy" +""""""""""""""""""""""""""""""""""""""""""""""" + +The pair styles :doc:`eam/fs and eam/alloy ` share the same +model and potential function as the :doc:`eam pair style `. +They differ in the format of the potential files. Pair style :doc:`eam +` supports only potential files for single elements. For +multi-element systems, the mixed terms are computed from mixed +parameters. The *eam/fs* and *eam/alloy* pair styles, however, +**require** the use of a single potential file for all elements where +the mixed element potential is included in the tabulation. That enables +more accurate models for alloys, since the mixed terms can be adjusted +for a better representation of material properties compared to terms +created from mixing of per-element terms in the ``PairEAM`` class. + +We take a closer at the *eam/alloy* pair style. The complete +implementation is in the files ``src/MANYBODY/pair_eam_alloy.cpp`` and +``src/MANYBODY/pair_eam_alloy.h``. + +The ``PairEAMAlloy`` class is derived from ``PairEAM`` and not ``Pair`` +and overrides only a small number of functions: + +.. code-block:: c++ + + class PairEAMAlloy : virtual public PairEAM { + public: + PairEAMAlloy(class LAMMPS *); + void coeff(int, char **) override; + + protected: + void read_file(char *) override; + void file2array() override; + }; + +All other functionality is inherited from the base classes. In the +constructor we set the ``one_coeff`` flag and the ``many_body`` flag to +1 to indicate the different behavior. + +.. code-block:: c++ + + PairEAMAlloy::PairEAMAlloy(LAMMPS *lmp) : PairEAM(lmp) + { + one_coeff = 1; + manybody_flag = 1; + } + +The ``coeff()`` function (not shown here) implements the different +behavior when processing the :doc:`pair_coeff command `. +The ``read_file()`` and ``file2array()`` replace the corresponding +``PairEAM`` class functions to accommodate the different data and +file format. + +AIREBO and AIREBO-M potentials +"""""""""""""""""""""""""""""" + +The AIREBO-M potential differs from the better known AIREBO potential in +that it use a Morse potential instead of a Lennard-Jones potential for +non-bonded interactions. Since this difference is very minimal compared +to the entire potential, both potentials are implemented in the +``PairAIREBO`` class and which non-bonded potential is used is +determined by the value of the ``morseflag`` flag, which would be set to +either 0 or 1. + +.. code-block:: c++ + + class PairAIREBOMorse : public PairAIREBO { + public: + PairAIREBOMorse(class LAMMPS *); + void settings(int, char **) override; + }; + +The ``morseflag`` variable defaults to 0 and is set to 1 in the +``PairAIREBOMorse::settings()`` function which is called by the +:doc:`pair_style ` command. This function delegates +all command line processing and setting of other parameters to the +``PairAIREBO::settings()`` function of the base class. + +.. code-block:: c++ + + void PairAIREBOMorse::settings(int narg, char **arg) + { + PairAIREBO::settings(narg, arg); + + morseflag = 1; + } + +The complete implementation is in the files +``src/MANYBODY/pair_airebo.cpp``, ``src/MANYBODY/pair_airebo.h``, +``src/MANYBODY/pair_airebo_morse.cpp``, +``src/MANYBODY/pair_airebo_morse.h``. + +-------------- + +.. _Bomont2: + +**(Bomont)** Bomont, Bretonnet, J. Chem. Phys. 124, 054504 (2006) diff --git a/doc/src/Examples.rst b/doc/src/Examples.rst index de3eae8714..f2ca9a43ce 100644 --- a/doc/src/Examples.rst +++ b/doc/src/Examples.rst @@ -94,8 +94,6 @@ Lowercase directories +-------------+------------------------------------------------------------------+ | kim | use of potentials from the `OpenKIM Repository `_ | +-------------+------------------------------------------------------------------+ -| latte | examples for using fix latte for DFTB via the LATTE library | -+-------------+------------------------------------------------------------------+ | mdi | use of the MDI package and MolSSI MDI code coupling library | +-------------+------------------------------------------------------------------+ | meam | MEAM test for SiC and shear (same as shear examples) | diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index 1366ecb839..4752cf6aea 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -23,7 +23,6 @@ General howto Howto_library Howto_couple Howto_mdi - Howto_bpm Howto_broken_bonds Settings howto @@ -83,6 +82,7 @@ Packages howto Howto_spherical Howto_granular Howto_body + Howto_bpm Howto_polarizable Howto_coreshell Howto_drude diff --git a/doc/src/Howto_broken_bonds.rst b/doc/src/Howto_broken_bonds.rst index 88c8acb87f..2eb9f4bdf4 100644 --- a/doc/src/Howto_broken_bonds.rst +++ b/doc/src/Howto_broken_bonds.rst @@ -1,48 +1,56 @@ Broken Bonds ============ -Typically, bond interactions persist for the duration of a simulation in -LAMMPS. However, there are some exceptions that allow for bonds to -break, including the :doc:`quartic bond style ` and the -bond styles in the :doc:`BPM package ` which contains the -:doc:`bpm/spring ` and :doc:`bpm/rotational -` bond styles. In these cases, a bond can be broken -if it is stretched beyond a user-defined threshold. LAMMPS accomplishes -this by setting the bond type to 0, such that the bond force is no -longer computed. +Typically, molecular bond interactions persist for the duration of a +simulation in LAMMPS. However, some commands break bonds dynamically, +including the following: -Users are normally able to weight the contribution of pair forces to atoms -that are bonded using the :doc:`special_bonds command `. -When bonds break, this is not always the case. For the quartic bond style, -pair forces are always turned off between bonded particles. LAMMPS does -this via a computational sleight-of-hand. It subtracts the pairwise -interaction as part of the bond computation. When the bond breaks, the -subtraction stops. For this to work, the pairwise interaction must always -be computed by the :doc:`pair_style ` command, whether the bond -is broken or not. This means that :doc:`special_bonds ` must -be set to 1,1,1. After the bond breaks, the pairwise interaction between the -two atoms is turned on, since they are no longer bonded. +* :doc:`bond_style quartic ` +* :doc:`fix bond/break ` +* :doc:`fix bond/react ` +* :doc:`BPM package ` bond styles -In the BPM package, one can either turn off all pair interactions between -bonded particles or leave them on, overlaying pair forces on top of bond -forces. To remove pair forces, the special bond list is dynamically -updated. More details can be found on the :doc:`Howto BPM ` -page. +A bond can break if it is stretched beyond a user-defined threshold or +more generally if other criteria are met. -Bonds can also be broken by fixes which change bond topology, including -:doc:`fix bond/break ` and -:doc:`fix bond/react `. These fixes will automatically -trigger a rebuild of the neighbor list and update special bond data structures -when bonds are broken. +For the quartic bond style, when a bond is broken its bond type is set +to 0 to effectively break it and pairwise forces between the two atoms +in the broken bond are "turned on". Angles, dihedrals, etc cannot be +defined for a system when :doc:`bond_style quartic ` is +used. -Note that when bonds are dumped to a file via the :doc:`dump local ` command, bonds with type 0 are not included. The -:doc:`delete_bonds ` command can also be used to query the -status of broken bonds or permanently delete them, e.g.: +Similarly, bond styles in the BPM package are also incompatible with +angles, dihedrals, etc. and when a bond breaks its type is set to zero. +However, in the BPM package one can either turn off all pair interactions +between bonded particles or leave them on, overlaying pair forces on +top of bond forces. To remove pair forces, the special bond list is +dynamically updated. More details can be found on the :doc:`Howto BPM +` page. + +The :doc:`fix bond/break ` and :doc:`fix bond/react +` commands allow breaking of bonds within a molecular +topology with may also define angles, dihedrals, etc. These commands +update internal topology data structures to remove broken bonds, as +well as the appropriate angle, dihedral, etc interactions which +include the bond. They also trigger a rebuild of the neighbor list +when this occurs, to turn on the appropriate pairwise forces. + +Note that when bonds are dumped to a file via the :doc:`dump local +` command, bonds with type 0 are not included. + +The :doc:`delete_bonds ` command can be used to query +the status of broken bonds with type = 0 or permanently delete them, +e.g.: .. code-block:: LAMMPS delete_bonds all stats delete_bonds all bond 0 remove -The compute :doc:`nbond/atom ` can also be used -to tally the current number of bonds per atom, excluding broken bonds. +The compute :doc:`count/type ` command tallies the +current number of bonds (or angles, etc) for each bond (angle, etc) +type. It also tallies broken bonds with type = 0. + +The compute :doc:`nbond/atom ` command tallies the +current number of bonds each atom is part of, excluding broken bonds +with type = 0. diff --git a/doc/src/Howto_couple.rst b/doc/src/Howto_couple.rst index 4cd764adf1..7c8ee1e793 100644 --- a/doc/src/Howto_couple.rst +++ b/doc/src/Howto_couple.rst @@ -12,16 +12,16 @@ LAMMPS can be coupled to other codes in at least 4 different ways. Each has advantages and disadvantages, which you will have to think about in the context of your application. -1. Define a new :doc:`fix ` command that calls the other code. In - this scenario, LAMMPS is the driver code. During timestepping, the - fix is invoked, and can make library calls to the other code, which - has been linked to LAMMPS as a library. This is the way the - :ref:`LATTE ` package, which performs density-functional - tight-binding calculations using the `LATTE software - `_ to compute forces, is interfaced to - LAMMPS. See the :doc:`fix latte ` command for more +1. Define a new :doc:`fix ` or :doc:`compute ` command + that calls the other code. In this scenario, LAMMPS is the driver + code. During timestepping, the fix or compute is invoked, and can + make library calls to the other code, which has been linked to LAMMPS + as a library. This is the way the :ref:`VORONOI ` + package, which computes Voronoi tesselations using the `Voro++ + library `_, is interfaced to LAMMPS. See + the :doc:`compute voronoi ` command for more details. Also see the :doc:`Modify ` pages for information - on how to add a new fix to LAMMPS. + on how to add a new fix or compute to LAMMPS. .. spacer diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst index 7567462397..51cf99b237 100644 --- a/doc/src/Howto_mdi.rst +++ b/doc/src/Howto_mdi.rst @@ -76,9 +76,16 @@ energy minimizations, or to evaluate the quantum energy and forces for a series of independent systems. The ``examples/mdi`` directory has example input scripts for all of these use cases. +The package also has a :doc:`fix mdi/qmmm ` command in +which LAMMPS operates as an MDI driver in conjunction with a quantum +mechanics code as an MDI engine to perform QM/MM simulations. The +LAMMPS input script partitions the system into QM and MM (molecular +mechanics) atoms. As described below the ``examples/QUANTUM`` directory +has examples for coupling to 3 different quantum codes in this manner. + ---------- -The examples/mdi directory contains Python scripts and LAMMPS input +The ``examples/mdi`` directory contains Python scripts and LAMMPS input script which use LAMMPS as either an MDI driver or engine, or both. Currently, 5 example use cases are provided: @@ -119,45 +126,26 @@ as a plugin library. ------------- -Currently, there are at least two quantum DFT codes which have direct MDI +As of March 2023, these are quantum codes with MDI support provided via +Python wrapper scripts included in the LAMMPS distribution. These can +be used with the fix mdi/qm and fix mdi/qmmm commands to perform QM +calculations of an entire system (e.g. AIMD) or QM/MM simulations. See +the ``examples/QUANTUM`` sub-directories for more details: + +* LATTE - AIMD only +* PySCF - QM/MM only +* NWChem - AIMD or QM/MM + +There are also at least two quantum codes which have direct MDI support, `Quantum ESPRESSO (QE) `_ -and `INQ `_. There are also several -QM codes which have indirect support through QCEngine or i-PI. The -former means they require a wrapper program (QCEngine) with MDI support -which writes/read files to pass data to the quantum code itself. The -list of QCEngine-supported and i-PI-supported quantum codes is on the -`MDI webpage +and `INQ `_. There are also +several QM codes which have indirect support through QCEngine or i-PI. +The former means they require a wrapper program (QCEngine) with MDI +support which writes/read files to pass data to the quantum code +itself. The list of QCEngine-supported and i-PI-supported quantum +codes is on the `MDI webpage `_. -Here is how to build QE as a stand-alone ``pw.x`` file which can be -used in stand-alone mode: - -.. code-block:: bash - - git clone --branch mdi_plugin https://github.com/MolSSI-MDI/q-e.git /q-e - build the executable pw.x, following the `QE build guide `_ - -Here is how to build QE as a shared library which can be used in plugin mode, -which results in a ``libqemdi.so`` file in ``/q-e/MDI/src``: - -.. code-block:: bash - - git clone --branch mdi_plugin https://github.com/MolSSI-MDI/q-e.git /q-e - cd /q-e - ./configure --enable-parallel --enable-openmp --enable-shared FFLAGS="-fPIC" FCFLAGS="-fPIC" CFLAGS="-fPIC" foxflags="-fPIC" try_foxflags="-fPIC" - make -j 4 mdi - -INQ cannot be built as a stand-alone code; it is by design a library. -Here is how to build INQ as a shared library which can be used in -plugin mode, which results in a ``libinqmdi.so`` file in -``/inq/build/examples``: - -.. code-block:: bash - - git clone --branch mdi --recurse-submodules https://gitlab.com/taylor-a-barnes/inq.git /inq - cd /inq - mkdir -p build - cd build - ../configure --prefix=/install - make -j 4 - make install +These direct- and indirect-support codes should be usable for full +system calculations (e.g. AIMD). Whether they support QM/MM models +depends on the individual QM code. diff --git a/doc/src/Howto_tip4p.rst b/doc/src/Howto_tip4p.rst index 0a263499cc..7775d43e76 100644 --- a/doc/src/Howto_tip4p.rst +++ b/doc/src/Howto_tip4p.rst @@ -101,7 +101,7 @@ not as part of the pair coefficients. - 0.52422 * - LJ :math:`\epsilon` of OO (kcal/mole) - 0.1550 - - 0.1577 + - 0.21084 - 0.1852 - 0.16275 * - LJ :math:`\sigma` of OO (:math:`\AA`) diff --git a/doc/src/Install_conda.rst b/doc/src/Install_conda.rst index 5140e4e17d..a1a7213609 100644 --- a/doc/src/Install_conda.rst +++ b/doc/src/Install_conda.rst @@ -1,13 +1,13 @@ -Download an executable for Linux or Mac via Conda -------------------------------------------------- +Download an executable for Linux or macOS via Conda +--------------------------------------------------- Pre-compiled LAMMPS binaries are available for macOS and Linux via the `Conda `_ package management system. -First, one must set up the Conda package manager on your system. Follow the -instructions to install `Miniconda `_, then create a conda -environment (named `my-lammps-env` or whatever you prefer) for your LAMMPS -install: +First, one must set up the Conda package manager on your system. Follow +the instructions to install `Miniconda `_, then +create a conda environment (named `my-lammps-env` or whatever you +prefer) for your LAMMPS install: .. code-block:: bash diff --git a/doc/src/Install_mac.rst b/doc/src/Install_mac.rst index 39146c5afc..880ddca7a2 100644 --- a/doc/src/Install_mac.rst +++ b/doc/src/Install_mac.rst @@ -1,12 +1,12 @@ -Download an executable for Mac ------------------------------- +Download an executable for macOS +-------------------------------- -LAMMPS can be downloaded, built, and configured for OS X on a Mac with -`Homebrew `_. (Alternatively, see the installation -instructions for :doc:`downloading an executable via Conda -`.) The following LAMMPS packages are unavailable at -this time because of additional requirements not yet met: GPU, KOKKOS, -LATTE, MSCG, MPIIO, POEMS, VORONOI. +LAMMPS can be downloaded, built, and configured for macOS with `Homebrew +`_. (Alternatively, see the installation instructions for +:doc:`downloading an executable via Conda `.) The +following LAMMPS packages are unavailable at this time because of +additional requirements not yet met: GPU, KOKKOS, MSCG, MPIIO, POEMS, +VORONOI. After installing Homebrew, you can install LAMMPS on your system with the following commands: @@ -15,8 +15,9 @@ the following commands: brew install lammps -This will install the executables "lammps_serial" and "lammps_mpi", as well as -the LAMMPS "doc", "potentials", "tools", "bench", and "examples" directories. +This will install the executables "lammps_serial" and "lammps_mpi", as +well as the LAMMPS "doc", "potentials", "tools", "bench", and "examples" +directories. Once LAMMPS is installed, you can test the installation with the Lennard-Jones benchmark file: diff --git a/doc/src/Install_tarball.rst b/doc/src/Install_tarball.rst index 64d73ee356..90dd27fa67 100644 --- a/doc/src/Install_tarball.rst +++ b/doc/src/Install_tarball.rst @@ -2,7 +2,7 @@ Download source and documentation as a tarball ---------------------------------------------- You can download a current LAMMPS tarball from the `download page `_ -of the `LAMMPS website `_. +of the `LAMMPS website `_ or from GitHub (see below). .. _download: https://www.lammps.org/download.html .. _bug: https://www.lammps.org/bug.html @@ -17,21 +17,21 @@ tarball occasionally updated. Feature releases occur every 4 to 8 weeks. The new contents in all feature releases are listed on the `bug and feature page `_ of the LAMMPS homepage. -Both tarballs include LAMMPS documentation (HTML and PDF files) -corresponding to that version. - Tarballs of older LAMMPS versions can also be downloaded from `this page `_. -Once you have a tarball, unzip and untar it with the following +Tarballs downloaded from the LAMMPS homepage include the pre-translated +LAMMPS documentation (HTML and PDF files) corresponding to that version. + +Once you have a tarball, uncompress and untar it with the following command: .. code-block:: bash tar -xzvf lammps*.tar.gz -This will create a LAMMPS directory with the version date -in its name, e.g. lammps-23Jun18. +This will create a LAMMPS directory with the version date in its name, +e.g. lammps-28Mar23. ---------- @@ -45,7 +45,8 @@ with the following command, to create a lammps- directory: unzip lammps*.zip This version corresponds to the selected LAMMPS feature or stable -release. +release (as indicated by the matching git tag) and will only contain the +source code and no pre-built documentation. .. _git: https://github.com/lammps/lammps/releases diff --git a/doc/src/Intro_features.rst b/doc/src/Intro_features.rst index d8fb2269e5..f7b4dd319b 100644 --- a/doc/src/Intro_features.rst +++ b/doc/src/Intro_features.rst @@ -88,7 +88,7 @@ commands) * charge equilibration (QEq via dynamic, point, shielded, Slater methods) * coarse-grained potentials: DPD, GayBerne, REsquared, colloidal, DLVO, oxDNA / oxRNA, SPICA * mesoscopic potentials: granular, Peridynamics, SPH, mesoscopic tubular potential (MESONT) -* semi-empirical potentials: multi-ion generalized pseudopotential theory (MGPT), second moment tight binding + QEq (SMTB-Q), density functional tight-binding (LATTE) +* semi-empirical potentials: multi-ion generalized pseudopotential theory (MGPT), second moment tight binding + QEq (SMTB-Q) * electron force field (eFF, AWPMD) * bond potentials: harmonic, FENE, Morse, nonlinear, Class II (COMPASS), quartic (breakable), tabulated, scripted * angle potentials: harmonic, CHARMM, cosine, cosine/squared, cosine/periodic, Class II (COMPASS), tabulated, scripted diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index 0af27e5f71..eb630c4fe2 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -136,10 +136,21 @@ Indices and tables :class: note The HTML version of the manual makes use of advanced features present - in "modern" web browsers. This can lead to incompatibilities with older - web browsers (released more than 4 years ago) and specific vendor browsers - (e.g. Internet Explorer on Windows; Microsoft Edge works well though) + in "modern" web browsers. This leads to incompatibilities with older + web browsers and specific vendor browsers (e.g. Internet Explorer on Windows) where parts of the pages are not rendered as expected (e.g. the layout is broken or mathematical expressions not typeset). In that case we recommend to install/use a different/newer web browser or use the `PDF version of the manual `_. + + The following web browser versions have been verified to work as + expected on Linux, macOS, and Windows where available: + + - Safari version 11.1 and later + - Firefox version 54 and later + - Chrome version 54 and later + - Opera version 41 and later + - Edge version 80 and later + + Also Android version 7.1 and later and iOS version 11 and later have + been verified to render this website as expected. diff --git a/doc/src/Modify.rst b/doc/src/Modify.rst index 8ea7850fc5..0d7d4d6b97 100644 --- a/doc/src/Modify.rst +++ b/doc/src/Modify.rst @@ -1,23 +1,30 @@ Modifying & extending LAMMPS **************************** -LAMMPS is designed in a modular fashion and to be easy to modify or -extend with new functionality. In fact, about 95% of its source code -are optional. The following pages give basic instructions on what -is required when adding new styles of different kinds to LAMMPS. +LAMMPS has a modular design, so that it is easy to modify or extend with +new functionality. In fact, about 95% of its source code is optional. +The following pages give basic instructions on adding new features to +LAMMPS. More in-depth explanations and documentation of individual +functions and classes are given in :doc:`Developer`. If you add a new feature to LAMMPS and think it will be of general interest to other users, we encourage you to submit it for inclusion in -LAMMPS as a pull request on our `GitHub site -`_, after reading about :doc:`how to -prepare your code for submission ` and :doc:`the -style requirements and recommendations `. +LAMMPS. This process is explained in the following three pages: + +* :doc:`how to prepare and submit your code ` +* :doc:`requirements for submissions ` +* :doc:`style guidelines ` + +A summary description of various types of styles in LAMMPS follows. +A discussion of implementing specific styles from scratch is given +in :doc:`writing new styles `. .. toctree:: :maxdepth: 1 Modify_overview Modify_contribute + Modify_requirements Modify_style .. toctree:: diff --git a/doc/src/Modify_contribute.rst b/doc/src/Modify_contribute.rst index d36e68b093..8992e63c00 100644 --- a/doc/src/Modify_contribute.rst +++ b/doc/src/Modify_contribute.rst @@ -2,74 +2,59 @@ Submitting new features for inclusion in LAMMPS =============================================== We encourage LAMMPS users to submit new features they wrote for LAMMPS -to be included into the LAMMPS distribution and thus become easily -accessible to all LAMMPS users. The LAMMPS source code is managed with -git and public development is hosted on `GitHub -`_. You can monitor the repository to -be notified of releases, follow the ongoing development, and comment on -topics of interest to you. +to be included in the LAMMPS distribution and thus become easily +accessible to all LAMMPS users. The LAMMPS source code is managed +with git and public development is hosted on `GitHub +`_. You can monitor the repository +to be notified of releases, follow the ongoing development, and +comment on topics of interest to you. + +This section contains general information regarding the preparation +and submission of new features to LAMMPS. If you are new to +development in LAMMPS, we recommend you read one of the tutorials on +developing a new :doc:`pair style ` or :doc:`fix +style ` which provide a friendly introduction to +what LAMMPS development entails and common vocabulary used on this +section. + Communication with the LAMMPS developers ---------------------------------------- -For any larger modifications or programming project, you are encouraged -to contact the LAMMPS developers ahead of time in order to discuss -implementation strategies and coding guidelines. That will make it -easier to integrate your contribution and results in less work for -everybody involved. You are also encouraged to search through the list -of `open issues on GitHub `_ -and submit a new issue for a planned feature, so you would not duplicate -the work of others (and possibly get scooped by them) or have your work -duplicated by others. +For any larger modifications or programming project, you are +encouraged to contact the LAMMPS developers ahead of time to discuss +implementation strategies. That will make it easier to integrate your +contribution and typically results in less work for everyone involved. +You are also encouraged to search through the list of `open issues on +GitHub `_ and submit a new +issue for a planned feature, to avoid duplicating work (and possibly +being scooped). -For informal communication with the LAMMPS developers you may ask to -join the `LAMMPS developers on Slack `_. This -slack work space is by invitation only. Thus for access, please send an -e-mail to ``slack@lammps.org`` explaining what part of LAMMPS you are -working on. Only discussions related to LAMMPS development are -tolerated in that work space, so this is **NOT** for people that look +For informal communication with the LAMMPS developers, you may ask to +join the `LAMMPS developers on Slack `_. +This slack work space is by invitation only. For access, please send +an e-mail to ``slack@lammps.org`` explaining what part of LAMMPS you +are working on. Only discussions related to LAMMPS development are +tolerated in that work space, so this is **NOT** for people looking for help with compiling, installing, or using LAMMPS. Please post a message to the `LAMMPS forum `_ for those purposes. -Packages versus individual files --------------------------------- - -The remainder of this chapter describes how to add new "style" files of -various kinds to LAMMPS. Packages are simply collections of one or more -such new class files which are invoked as a new style within a LAMMPS -input script. In some cases also collections of supporting functions or -classes are included as separate files in a package, especially when -they can be shared between multiple styles. If designed correctly, these -additions typically do not require any changes to the core code of -LAMMPS; they are simply add-on files that are compiled with the rest of -LAMMPS. To make those styles work, you may need some trivial changes to -the core code; an example of a trivial change is making a parent-class -method "virtual" when you derive a new child class from it. - -If you think your new feature or package requires some non-trivial -changes in core LAMMPS files, you should communicate with the LAMMPS -developers `on Slack `_, `on GitHub -`_, or `via email -`_, since we may have -recommendations about what changes to do where, or may not want to -include certain changes for some reason and thus you would need to look -for alternatives. Time and effort required ------------------------ -How quickly your contribution will be integrated can vary a lot. It -depends largely on how much effort it will cause the LAMMPS developers -to integrate and test it, how many and what kind of changes to the core -code are required, how quickly you can address them and of how much -interest it is to the larger LAMMPS community. Please see the section -on :doc:`LAMMPS programming style and requirements ` for -instructions, recommendations, and formal requirements. A small, -modular, well written contribution may be integrated within hours, but a -complex change that will require a redesign of some core functionality -in LAMMPS for a clean integration can take many months until it is -considered ready for inclusion (though this is rare). +How quickly your contribution will be integrated can vary widely. It +depends largely on how much effort is required by the LAMMPS +developers to integrate and test it, if any and what kind of changes +to the core code are required, how quickly you can address them, and +how much interest the contribution is to the larger LAMMPS +community. This process can be streamlined by following the +:doc:`requirements ` and :doc:`style +guidelines`. A small, modular, well written +contribution may be integrated within hours, but a complex change that +requires a re-design of a core functionality in LAMMPS can take months +before inclusion (though this is rare). Submission procedure @@ -78,36 +63,24 @@ Submission procedure All changes to LAMMPS (including those from LAMMPS developers) are integrated via pull requests on GitHub and cannot be merged without passing the automated testing and an approving review by a LAMMPS core -developer. Thus before submitting your contribution, you should first -make certain, that your added or modified code compiles and works -correctly with the latest development version of LAMMPS and contains all -bug fixes from it. +developer. Before submitting your contribution, you should therefore +first ensure that your added or modified code compiles and works +correctly with the latest development version of LAMMPS and contains +all bug fixes from it. -Once you have prepared everything, see the :doc:`LAMMPS GitHub Tutorial -` page for instructions on how to submit your changes or -new files through a GitHub pull request yourself. If you are unable or -unwilling to submit via GitHub yourself, you may also submit patch files -or full files to the LAMMPS developers and ask them to submit a pull -request on GitHub on your behalf. Then create a gzipped tar file of -all changed or added files or a corresponding patch file using -'diff -u' or 'diff -c' format and compress it with gzip. Please only -use gzip compression, as this works well and is available on all platforms. +Once you have prepared everything, see the :doc:`LAMMPS GitHub +Tutorial ` page for instructions on how to submit your +changes or new files through a GitHub pull request. If you are unable +or unwilling to submit via GitHub yourself, you may also send patch +files or full files to the `LAMMPS developers +`_ and ask them to submit a pull +request on GitHub on your behalf. If this is the case, create a +gzipped tar file of all new or changed files or a corresponding patch +file using 'diff -u' or 'diff -c' format and compress it with gzip. +Please only use gzip compression, as this works well and is available +on all platforms. This mode of submission may delay the integration +as it depends more on the LAMMPS developers. -If the new features/files are broadly useful we may add them as core -files to LAMMPS or as part of a :doc:`package `. All -packages are listed and described on the :doc:`Packages details -` doc page. - -Licensing ---------- - -Note that by providing us files to release, you agree to make them -open-source, i.e. we can release them under the terms of the GPL -(version 2) with the rest of LAMMPS. And similarly as part of a LGPL -(version 2.1) distribution of LAMMPS that we make available to -developers on request only and with files that are not authorized for -that kind of distribution removed (e.g. interface to FFTW). See the -:doc:`LAMMPS license ` page for details. External contributions ---------------------- @@ -115,11 +88,42 @@ External contributions If you prefer to do so, you can also develop and support your add-on feature **without** having it included in the LAMMPS distribution, for example as a download from a website of your own. See the `External -LAMMPS packages and tools `_ page -of the LAMMPS website for examples of groups that do this. We are happy -to advertise your package and website from that page. Simply email the -`developers `_ with info about your -package and we will post it there. We recommend to name external -packages USER-\ so they can be easily distinguished from bundled -packages that do not have the USER- prefix. +LAMMPS packages and tools `_ +page of the LAMMPS website for examples of groups that do this. We +are happy to advertise your package and website from that page. +Simply email the `developers `_ +with info about your package, and we will post it there. We recommend +naming external packages USER-\ so they can be easily +distinguished from packages in the LAMMPS distribution which do not +have the USER- prefix. + +Location of files: individual files and packages +------------------------------------------------ + +We rarely accept new styles in the core src folder. Thus, please +review the list of :doc:`available Packages ` to see +if your contribution should be added to one of them. It should fit +into the general purpose of that package. If it does not fit well, it +may be added to one of the EXTRA- packages or the MISC package. + +However, if your project includes many related features that are not +covered by one of the existing packages or is dependent on a library +(bundled or external), it is best to create a new package with its own +directory (with a name like FOO). In addition to your new files, the +directory should contain a README text file containing your name and +contact information and a brief description of what your new package +does. + + +Changes to core LAMMPS files +-------------------------------- + +If designed correctly, most additions do not require any changes to +the core code of LAMMPS; they are simply add-on files that are +compiled with the rest of LAMMPS. To make those styles work, you may +need some trivial changes to the core code. An example of a trivial +change is making a parent-class method "virtual" when you derive a new +child class from it. If your features involve more substantive +changes to the core LAMMPS files, it is particularly encouraged that +you communicate with the LAMMPS developers early in development. diff --git a/doc/src/Modify_gran_sub_mod.rst b/doc/src/Modify_gran_sub_mod.rst index e1d559e6bf..40692952ed 100644 --- a/doc/src/Modify_gran_sub_mod.rst +++ b/doc/src/Modify_gran_sub_mod.rst @@ -25,7 +25,7 @@ specific implementation. For instance, from the GranSubModNormal class the GranSubModNormalHooke, GranSubModNormalHertz, and GranSubModNormalJKR classes are derived which calculate Hookean, Hertzian, or JKR normal forces, respectively. This modular structure simplifies the addition of new granular -contact models as as one only needs to create a new GranSubMod class without +contact models as one only needs to create a new GranSubMod class without having to modify the more complex PairGranular, FixGranWall, and GranularModel classes. Most GranSubMod methods are also already defined by the parent classes so new contact models typically only require edits to a few relevant methods @@ -80,8 +80,8 @@ There are also several type-specific methods - Optional method to test when particles are in contact. By default, this is when particles overlap. * - ``GranSubModNormal->pulloff_distance()`` - Optional method to return the distance at which particles stop interacting. By default, this is when particles no longer overlap. - * - ``GranSubModNormal->calculate_area()`` - - Optional method to return the surface area of the contact. By default, this returns the geometric cross section. + * - ``GranSubModNormal->calculate_radius()`` + - Optional method to return the radius of the contact. By default, this returns the radius of the geometric cross section. * - ``GranSubModNormal->set_fncrit()`` - Optional method that defines the critical force to break the contact used by some tangential, rolling, and twisting sub-models. By default, this is the current total normal force including damping. * - ``GranSubModNormal->calculate_forces()`` @@ -105,9 +105,7 @@ set of files ``gran_sub_mod_custom.h``: #ifdef GranSubMod_CLASS // clang-format off - GranSubModStyle(hooke/piecewise, - GranSubModNormalHookePiecewise, - NORMAL); + GranSubModStyle(hooke/piecewise,GranSubModNormalHookePiecewise,NORMAL); // clang-format on #else @@ -119,15 +117,14 @@ set of files ``gran_sub_mod_custom.h``: namespace LAMMPS_NS { namespace Granular_NS { - - class GranSubModNormalHookePiecewise : public GranSubModNormal { - public: - GranSubModNormalHookePiecewise(class GranularModel *, class LAMMPS *); - void coeffs_to_local() override; - double calculate_forces(); - protected: - double k1, k2, delta_switch; - }; + class GranSubModNormalHookePiecewise : public GranSubModNormal { + public: + GranSubModNormalHookePiecewise(class GranularModel *, class LAMMPS *); + void coeffs_to_local() override; + double calculate_forces() override; + protected: + double k1, k2, delta_switch; + }; } // namespace Granular_NS } // namespace LAMMPS_NS @@ -147,7 +144,8 @@ and ``gran_sub_mod_custom.cpp`` using namespace LAMMPS_NS; using namespace Granular_NS; - GranSubModNormalHookePiecewise::GranSubModNormalHookePiecewise(GranularModel *gm, LAMMPS *lmp) : GranSubModNormal(gm, lmp) + GranSubModNormalHookePiecewise::GranSubModNormalHookePiecewise(GranularModel *gm, LAMMPS *lmp) : + GranSubModNormal(gm, lmp) { num_coeffs = 4; } diff --git a/doc/src/Modify_overview.rst b/doc/src/Modify_overview.rst index ed7ff1a8ac..ab1fa43ed4 100644 --- a/doc/src/Modify_overview.rst +++ b/doc/src/Modify_overview.rst @@ -1,42 +1,44 @@ Overview ======== -The best way to add a new feature to LAMMPS is to find a similar feature -and look at the corresponding source and header files to figure out what -it does. You will need some knowledge of C++ to be able to understand -the high-level structure of LAMMPS and its class organization, but -functions (class methods) that do actual computations are mostly written -in C-style code and operate on simple C-style data structures (vectors -and arrays). A high-level overview of the programming style choices in -LAMMPS is :doc:`given elsewhere `. +The best way to add a new feature to LAMMPS is to find a similar +feature and look at the corresponding source and header files to +figure out what it does. You will need some knowledge of C++ to +understand the high-level structure of LAMMPS and its class +organization. Functions (class methods) that do actual computations +are mostly written in C-style code and operate on simple C-style data +structures (vectors and arrays). A high-level overview of the +programming style choices in LAMMPS is :doc:`given elsewhere +`. Most of the new features described on the :doc:`Modify ` doc -page require you to write a new C++ derived class (except for exceptions -described below, where you can make small edits to existing files). -Creating a new class requires 2 files, a source code file (\*.cpp) and a -header file (\*.h). The derived class must provide certain methods to -work as a new option. Depending on how different your new feature is -compared to existing features, you can either derive from the base class -itself, or from a derived class that already exists. Enabling LAMMPS to -invoke the new class is as simple as putting the two source files in the -src directory and re-building LAMMPS. +page require you to write a new C++ derived class (except for +exceptions described below, where you can make small edits to existing +files). Creating a new class requires 2 files, a source code file +(\*.cpp) and a header file (\*.h). The derived class must provide +certain methods to work as a new option. Depending on how different +your new feature is compared to existing features, you can either +derive from the base class itself, or from a derived class that +already exists. Enabling LAMMPS to invoke the new class is as simple +as putting the two source files in the src directory and re-building +LAMMPS. The advantage of C++ and its object-orientation is that all the code and variables needed to define the new feature are in the 2 files you -write, and thus should not make the rest of LAMMPS more complex or -cause side-effect bugs. +write. Thus, it should not make the rest of LAMMPS more complex or +cause bugs through unwanted side effects. -Here is a concrete example. Suppose you write 2 files pair_foo.cpp -and pair_foo.h that define a new class PairFoo that computes pairwise -potentials described in the classic 1997 :ref:`paper ` by Foo, et al. -If you wish to invoke those potentials in a LAMMPS input script with a -command like +Here is a concrete example. Suppose you write 2 files +``pair_foo.cpp`` and ``pair_foo.h`` that define a new class +``PairFoo`` which computes pairwise potentials described in the +classic 1997 :ref:`paper ` by Foo, *et al.* If you wish to invoke +those potentials in a LAMMPS input script with a command like: .. code-block:: LAMMPS pair_style foo 0.1 3.5 -then your pair_foo.h file should be structured as follows: +then your ``pair_foo.h`` file should be structured as follows: .. code-block:: c++ @@ -51,28 +53,27 @@ then your pair_foo.h file should be structured as follows: #endif where "foo" is the style keyword in the pair_style command, and -PairFoo is the class name defined in your pair_foo.cpp and pair_foo.h -files. +``PairFoo`` is the class name defined in your ``pair_foo.cpp`` and +``pair_foo.h`` files. When you re-build LAMMPS, your new pairwise potential becomes part of the executable and can be invoked with a pair_style command like the example above. Arguments like 0.1 and 3.5 can be defined and processed by your new class. -As illustrated by this example pair style, many kinds of options are -referred to in the LAMMPS documentation as the "style" of a particular -command. +As illustrated by this example, many features referred to in the +LAMMPS documentation are called a "style" of a particular command. The :doc:`Modify page ` lists all the common styles in LAMMPS, -and discusses the header file for the base class that these styles are -derived from. Public variables in that file are ones used and set by -the derived classes which are also used by the base class. Sometimes -they are also used by the rest of LAMMPS. Pure functions, which means -functions declared as virtual in the base class header file which are -also set to 0, are functions you **must** implement in your new derived -class to give it the functionality LAMMPS expects. Virtual functions -that are not set to 0 are functions you may override or not. Those -are usually defined with an empty function body. +and discusses the header file for the base class that these styles +derive from. Public variables in that file can be used and set by the +derived classes, and may also be used by the base class. Sometimes +they are also accessed by the rest of LAMMPS. Pure functions, which +means functions declared as virtual in the base class header file and +which are also set to 0, are functions you **must** implement in your +new derived class to give it the functionality LAMMPS expects. Virtual +functions that are not set to 0 are functions you may override or not. +Those are usually defined with an empty function body. Additionally, new output options can be added directly to the thermo.cpp, dump_custom.cpp, and variable.cpp files. These are also @@ -85,9 +86,9 @@ functionality: post-processing step. Many computations are more easily and more quickly done that way. * Do not try to do anything within the timestepping of a run that is not - parallel. For example do not accumulate a bunch of data on a single - processor and analyze it. You run the risk of seriously degrading - the parallel efficiency this way. + parallel. For example, do not accumulate a bunch of data on a single + processor and analyze it. That would run the risk of seriously degrading + the parallel efficiency. * If your new feature reads arguments or writes output, make sure you follow the unit conventions discussed by the :doc:`units ` command. diff --git a/doc/src/Modify_pair.rst b/doc/src/Modify_pair.rst index 38f5ade567..7d7d96609a 100644 --- a/doc/src/Modify_pair.rst +++ b/doc/src/Modify_pair.rst @@ -2,11 +2,11 @@ Pair styles =========== Classes that compute pairwise non-bonded interactions are derived from -the Pair class. In LAMMPS, pairwise calculation include many-body -potentials such as EAM, Tersoff, or ReaxFF where particles interact -without an explicit bond topology but include interactions beyond -pairwise non-bonded contributions. New styles can be created to add -support for additional pair potentials to LAMMPS. When the +the ``Pair`` class. In LAMMPS, pairwise force calculations include +many-body potentials such as EAM, Tersoff, or ReaxFF where particles +interact without an explicit bond topology but include interactions +beyond pairwise non-bonded contributions. New styles can be created to +add support for additional pair potentials to LAMMPS. When the modifications are small, sometimes it is more effective to derive from an existing pair style class. This latter approach is also used by :doc:`Accelerator packages ` where the accelerated style @@ -15,10 +15,13 @@ names differ from their base classes by an appended suffix. The file ``src/pair_lj_cut.cpp`` is an example of a Pair class with a very simple potential function. It includes several optional methods to enable its use with :doc:`run_style respa ` and :doc:`compute -group/group `. +group/group `. :doc:`Developer_write_pair` contains +a detailed discussion of writing new pair styles from scratch, and how +simple and more complex pair styles can be implemented with examples +from existing pair styles. Here is a brief list of some the class methods in the Pair class that -*must* be or *may* be overridden in a derived class. +*must* be or *may* be overridden in a derived class for a new pair style. +---------------------------------+---------------------------------------------------------------------+ | Required | "pure" methods that *must* be overridden in a derived class | diff --git a/doc/src/Modify_requirements.rst b/doc/src/Modify_requirements.rst new file mode 100644 index 0000000000..0637c860ab --- /dev/null +++ b/doc/src/Modify_requirements.rst @@ -0,0 +1,384 @@ +Requirements for contributions to LAMMPS +======================================== + +The following is a summary of the current requirements and +recommendations for including contributed source code or documentation +into the LAMMPS software distribution. + +Motivation +---------- + +The LAMMPS developers are committed to provide a software package that +is versatile, reliable, high-quality, efficient, portable, and easy to +maintain and modify. Achieving all of these goals is challenging +since a large part of LAMMPS consists of contributed code from many +different authors who may not be professionally trained programmers or +familiar with the idiosyncrasies of maintaining a large software +package. In addition, changes that interfere with the parallel +efficiency of the core code must be avoided. As LAMMPS continues to +grow and more features and functionality are added, it is necessary to +follow established guidelines when accepting new contributions while +also working at the same time to improve the existing code. + +The following requirements and recommendations are provided as a +guide. They indicate which individual requirements are strict, and +which represent a preference and thus are negotiable or optional. +Please feel free to contact the LAMMPS core developers in case you +need additional explanations or clarifications, or you need assistance +in implementing the (strict) requirements for your contributions. +Requirements include: + +* :ref:`Licensing requirements ` (strict) +* :ref:`Integration testing ` (strict) +* :ref:`Documentation ` (strict) +* :ref:`Programming language standards ` (strict) +* :ref:`Build system ` (strict) +* :ref:`Command or style names ` (strict) +* :ref:`Programming style requirements ` (varied) +* :ref:`Examples ` (preferred) +* :ref:`Error or warning messages and explanations ` (preferred) +* :ref:`Citation reminder ` (optional) +* :ref:`Testing ` (optional) + +.. _ReqLicense: + +Licensing requirements (strict) +------------------------------- + +Contributing authors agree when submitting a pull request that their +contributions can be distributed under the LAMMPS license conditions. +This is the GNU public license in version 2 (not 3 or later) for the +publicly distributed versions, e.g. on the LAMMPS homepage or on +GitHub. We also have a version of LAMMPS under LGPL 2.1 terms which +is available on request; this will usually be the latest available or +a previous stable version with a few LGPL 2.1 incompatible files +removed. More details are found on the :doc:`LAMMPS open-source +license page `. + +Your new source files should have the LAMMPS copyright and GPL notice, +followed by your name and email address at the top, like other +user-contributed LAMMPS source files. + +Contributions may be under a different license as long as that license +does not conflict with the aforementioned terms. Contributions that +use code with a conflicting license can be split into two parts: + +1. the core parts (i.e. parts that must be in the `src` tree) that are + licensed under compatible terms and bundled with the LAMMPS sources +2. an external library that must be downloaded and compiled (either + separately or as part of the LAMMPS compilation) + +Please note, that this split licensing mode may complicate including +the contribution in binary packages. + +.. _ReqIntegrationTesting: + +Integration testing (strict) +---------------------------- + +Where possible we use available continuous integration tools to search +for common programming mistakes, portability limitations, incompatible +formatting, and undesired side effects. Contributed code must pass the +automated tests on GitHub before it can be merged with the LAMMPS +distribution. These tests compile LAMMPS in a variety of environments +and settings and run the bundled unit tests. At the discretion of the +LAMMPS developer managing the pull request, additional tests may be +activated that test for "side effects" on running a collection of +input decks and create consistent results. The translation of the +documentation to HTML and PDF is also tested. + +This means that contributed source code **must** compile with the most +current version of LAMMPS with ``-DLAMMPS_BIGBIG`` in addition to the +default setting of ``-DLAMMPS_SMALLBIG``. The code needs to work +correctly in both cases, and also in serial and parallel using MPI. + +Some "disruptive" changes may break tests and require updates to the +testing tools or scripts or tests themselves. This is rare. If in +doubt, contact the LAMMPS developer that is assigned to the pull +request. + +.. _ReqDocumentation: + +Documentation (strict) +---------------------- + +Contributions that add new styles or commands or augment existing ones +must include the corresponding new or modified documentation in +`ReStructuredText format `_ (.rst files in the ``doc/src/`` +folder). The documentation should be written in American English and the +.rst file must only use ASCII characters, so it can be cleanly +translated to PDF files (via `sphinx `_ and +PDFLaTeX). Special characters may be included via embedded math +expression typeset in a LaTeX subset. + +.. _rst: https://www.sphinx-doc.org/en/master/usage/restructuredtext/index.html + +When adding new commands, they need to be integrated into the sphinx +documentation system, and the corresponding command tables and lists +updated. When translating the documentation into html files there +should be no warnings. When adding a new package, some lists +describing packages must also be updated as well as a package specific +description added. Likewise, if necessary, some package specific +build instructions should be included. + +As appropriate, the text files with the documentation can include +inline mathematical expressions or figures (see ``doc/JPG`` for +examples). Additional PDF files with further details may also be +included; see ``doc/PDF`` for examples. The page should also include +literature citations as appropriate; see the bottom of +``doc/fix_nh.rst`` for examples and the earlier part of the same file +for how to format the cite itself. Citation labels must be unique +across **all** .rst files. The "Restrictions" section of the page +should indicate if your command is only available if LAMMPS is built +with the appropriate package. See other command doc files for +examples of how to do this. + +Please run at least "make html" and "make spelling" from within the +doc/src directory, and carefully inspect and proofread the resulting +HTML format doc page before submitting your code. Upon submission of +a pull request, checks for error free completion of the HTML and PDF +build will be performed and also a spell check, a check for correct +anchors and labels, and a check for completeness of references to all +styles in their corresponding tables and lists is run. In case the +spell check reports false positives, they can be added to the file +``doc/utils/sphinx-config/false_positives.txt`` + +Contributions that add or modify the library interface or "public" +APIs from the C++ code or the Fortran module must include suitable +doxygen comments in the source and corresponding changes to the +documentation sources for the "Programmer Guide" guide section of the +LAMMPS manual. + +If your feature requires some more complex steps and explanations to +be used correctly or some external or bundled tools or scripts, we +recommend that you also contribute a :doc:`Howto document ` +providing some more background information and some tutorial material. +This can also be used to provide more in-depth explanations of models +that require use of multiple commands. + +As a rule-of-thumb, the more clear and self-explanatory you make your +documentation, README files and examples, and the easier you make it +for people to get started, the more likely it is that users will try +out your new feature. + +.. _ReqProgrammingStandards: + +Programming language standards (strict) +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The core of LAMMPS is written in C++11 in a style that can be mostly +described as "C with classes". Advanced C++ features like operator +overloading or excessive use of templates are avoided with the intent to +keep the code readable to programmers that have limited C++ programming +experience. C++ constructs are acceptable when they help improve the +readability and reliability of the code, e.g. when using the +`std::string` class instead of manipulating pointers and calling the +string functions of the C library. In addition, a collection of +convenient :doc:`utility functions and classes ` for +recurring tasks and a collection of :doc:`platform neutral functions +` for improved portability are provided. +Contributions with code requiring more recent C++ standards are only +accepted as packages with the post C++11 standard code confined to the +package so that it is optional. + +Included Fortran code has to be compatible with the Fortran 2003 +standard. Since not all platforms supported by LAMMPS provide good +support for compiling Fortran files, it should be considered to rewrite +these parts as C++ code, if possible and thus allow for a wider adoption +of the contribution. As of January 2023, all previously included +Fortran code for the LAMMPS executable has been replaced by equivalent +C++ code. + +Python code must be compatible with Python 3.5 and later. Large parts +of LAMMPS (including the :ref:`PYTHON package `) are also +compatible with Python 2.7. Compatibility with Python 2.7 is desirable, +but compatibility with Python 3.5 is **required**. + +Compatibility with older programming language standards is very +important to maintain portability and availability of LAMMPS on many +platforms. This applies especially to HPC cluster environments, which +tend to be running older software stacks and where LAMMPS users may be +required to use those older tools for access to advanced hardware +features or not have the option to install newer compilers or libraries. + +.. _ReqBuildSystem: + +Build system (strict) +--------------------- + +LAMMPS currently supports two build systems: one that is based on +:doc:`traditional Makefiles ` and one that is based on +:doc:`CMake `. Therefore, your contribution must be +compatible with and support both build systems. + +For a single pair of header and implementation files that are an +independent feature, it is usually only required to add them to +``src/.gitignore``. + +For traditional make, if your contributed files or package depend on +other LAMMPS style files or packages also being installed +(e.g. because your file is a derived class from the other LAMMPS +class), then an ``Install.sh`` file is also needed to check for those +dependencies and modifications to ``src/Depend.sh`` to trigger the checks. +See other README and Install.sh files in other directories as +examples. + +Similarly, for CMake support, changes may need to be made to +``cmake/CMakeLists.txt``, some of the files in ``cmake/presets``, and +possibly a file with specific instructions needs to be added to +``cmake/Modules/Packages/``. Please check out how this is handled for +existing packages and ask the LAMMPS developers if you need assistance. + +.. _ReqNaming: + +Command or style names, file names, and keywords (strict) +--------------------------------------------------------- + +All user-visible command or style names should be all lower case and +should only use letters, numbers, or forward slashes. They should be +descriptive and initialisms should be avoided unless they are well +established (e.g. lj for Lennard-Jones). For a compute style +"some/name" the source files must be called ``compute_some_name.h`` and +``compute_some_name.cpp``. The "include guard" in the header file would +then be ``LMP_COMPUTE_SOME_NAME_H`` and the class name +``ComputeSomeName``. + +.. _ReqProgrammingStyle: + +Programming style requirements (varied) +--------------------------------------- + +To maintain source code consistency across contributions from many +people, there are various programming style requirements for +contributions to LAMMPS. Some of these requirements are strict and +must be followed, while others are only preferred and thus may be +skipped. An in-depth discussion of the style guidelines is provided +in the :doc:`programming style doc page `. + +.. _ReqExamples: + +Examples (preferred) +-------------------- + +For many new features, it is preferred that example scripts (simple, +small, fast to complete on 1 CPU) are included that demonstrate the +use of new or extended functionality. These are typically include +under the examples or examples/PACKAGES directory and are further +described on the :doc:`examples page `. Guidelines for +input scripts include: + +- commands that generate output should be commented out (except when the + output is the sole purpose or the feature, e.g. for a new compute) + +- commands like :doc:`log `, :doc:`echo `, :doc:`package + `, :doc:`processors `, :doc:`suffix ` may + **not** be used in the input file (exception: "processors * * 1" or + similar is acceptable when used to avoid unwanted domain decomposition + of empty volumes) + +- outside of the log files, no generated output should be included + +- custom thermo_style settings may not include output measuring CPU or other + time as it complicates comparisons between different runs + +- input files should be named ``in.name``, data files should be named + ``data.name`` and log files should be named ``log.version.name..`` + +- the total file size of all the inputs and outputs should be small + +- where possible, potential files from the "potentials" folder or data + file from other folders should be re-used through symbolic links + +.. _ReqErrorMessages: + +Error or warning messages and explanations (preferred) +------------------------------------------------------ + +.. versionchanged:: 4May2022 + +Starting with LAMMPS version 4 May 2022, the LAMMPS developers have +agreed on a new policy for error and warning messages. + +Previously, all error and warning strings were supposed to be listed in +the class header files with an explanation. Those would then be +regularly "harvested" and transferred to alphabetically sorted lists in +the manual. To avoid excessively long lists and to reduce effort, this +came with a requirement to have rather generic error messages (e.g. +"Illegal ... command"). To identify the specific cause, the name of the +source file and the line number of the error location would be printed, +so that one could look up the cause by reading the source code. + +The new policy encourages more specific error messages that ideally +indicate the cause directly, and requiring no further lookup. This is +aided by the `{fmt} library `_ enabling Error class +methods that take a variable number of arguments and an error text that +will be treated like a {fmt} syntax format string. Error messages should +still preferably be kept to a single line or two lines at most. + +For more complex explanations or errors that have multiple possible +reasons, a paragraph should be added to the `Error_details` page with an +error code reference (e.g. ``.. _err0001:``) then the utility function +:cpp:func:`utils::errorurl() ` can be used +to generate a URL that will directly lead to that paragraph. An error +for missing arguments can be easily generated using the +:cpp:func:`utils::missing_cmd_args() +` convenience function. +An example for this approach would be the +``src/read_data.cpp`` and ``src/atom.cpp`` files that implement the +:doc:`read_data ` and :doc:`atom_modify ` +commands and that may create :ref:`"Unknown identifier in data file" ` +errors that may have multiple possible reasons which complicates debugging, +and thus require some additional explanation. + +The transformation of existing LAMMPS code to this new scheme is +ongoing. Given the size of the LAMMPS code base, it will take a +significant amount of time to complete. For new code, however, +following the new approach is strongly preferred. The expectation is +that the new scheme will make understanding errors easier for LAMMPS +users, developers, and maintainers. + +.. _ReqCitation: + +Citation reminder (optional) +----------------------------- + +If there is a paper of yours describing your feature (either the +algorithm/science behind the feature itself, or its initial usage, or +its implementation in LAMMPS), you can add the citation to the \*.cpp +source file. See ``src/DIFFRACTION/compute_saed.cpp`` for an example. +A BibTeX format citation is stored in a string variable at the top of +the file, and a single line of code registering this variable is added +to the constructor of the class. When your feature is used, then +LAMMPS (by default) will print the brief info and the DOI in the first +line to the screen and the full citation to the log file. + +If there is additional functionality (which may have been added later) +described in a different publication, additional citation descriptions +may be added so long as they are only registered when the +corresponding keyword activating this functionality is used. + +With these options, it is possible to have LAMMPS output a specific +citation reminder whenever a user invokes your feature from their +input script. Please note that you should *only* use this for the +*most* relevant paper for a feature and a publication that you or your +group authored. E.g. adding a citation in the source code for a paper +by Nose and Hoover if you write a fix that implements their integrator +is not the intended usage. That kind of citation should just be +included in the documentation page you provide describing your +contribution. If you are not sure what the best option would be, +please contact the LAMMPS developers for advice. + +.. _ReqUnitTesting: + +Testing (optional) +------------------ + +If your contribution contains new utility functions or a supporting +class (i.e. anything that does not depend on a LAMMPS object), new +unit tests should be added to a suitable folder in the ``unittest`` +tree. When adding a new LAMMPS style computing forces or selected +fixes, a ``.yaml`` file with a test configuration and reference data +should be added for the styles where a suitable tester program already +exists (e.g. pair styles, bond styles, etc.). Please see :ref:`this +section in the manual ` for more information on how to +enable, run, and expand testing. diff --git a/doc/src/Modify_style.rst b/doc/src/Modify_style.rst index ad2cb656d0..c5aef71597 100644 --- a/doc/src/Modify_style.rst +++ b/doc/src/Modify_style.rst @@ -1,350 +1,58 @@ -LAMMPS programming style and requirements for contributions -=========================================================== - -The following is a summary of the current requirements and -recommendations for including contributed source code or documentation -into the LAMMPS software distribution. - -Motivation ----------- - -The LAMMPS developers are committed to providing a software package that -is versatile, reliable, high-quality, efficient, portable, and easy to -maintain and modify. Achieving all of these goals is challenging since -a large part of LAMMPS consists of contributed code from many different -authors and not many of them are professionally trained programmers and -familiar with the idiosyncrasies of maintaining a large software -package. In addition, changes that interfere with the parallel -efficiency of the core code must be avoided. As LAMMPS continues to -grow and more features and functionality are added, it becomes a -necessity to be more discriminating with new contributions while also -working at the same time to improve the existing code. - -The following requirements and recommendations are provided to help -maintaining or improving that status. Where possible we utilize -available continuous integration tools to search for common programming -mistakes, portability limitations, incompatible formatting, and -undesired side effects. It is indicated which requirements are strict, -and which represent a preference and thus are negotiable or optional. - -Please feel free to contact the LAMMPS core developers in case you need -additional explanations or clarifications or in case you need assistance -in realizing the (strict) requirements for your contributions. - -Licensing requirements (strict) -------------------------------- - -Contributing authors agree when submitting a pull request that their -contributions can be distributed under the LAMMPS license -conditions. This is the GNU public license in version 2 (not 3 or later) -for the publicly distributed versions, e.g. on the LAMMPS homepage or on -GitHub. On request we also make a version of LAMMPS available under -LGPL 2.1 terms; this will usually be the latest available or a previous -stable version with a few LGPL 2.1 incompatible files removed. - -Your new source files should have the LAMMPS copyright, GPL notice, and -your name and email address at the top, like other user-contributed -LAMMPS source files. - -Contributions may be under a different license for long as that -license does not conflict with the aforementioned terms. Contributions -that use code with a conflicting license can be split into two parts: - -1. the core parts (i.e. parts that must be in the `src` tree) that are - licensed under compatible terms and bundled with the LAMMPS sources -2. an external library that must be downloaded and compiled (either - separately or as part of the LAMMPS compilation) - -Please note, that this split licensed mode may complicate including the -contribution in binary packages. - -Using Pull Requests on GitHub (preferred) ------------------------------------------ - -All contributions to LAMMPS are processed as pull requests on GitHub -(this also applies to the work of the core LAMMPS developers). A -:doc:`tutorial for submitting pull requests on GitHub ` is -provided. If this is still problematic, contributors may contact any of -the core LAMMPS developers for help or to create a pull request on their -behalf. This latter way of submission may delay the integration as it -depends on the amount of time required to prepare the pull request and -free time available by the LAMMPS developer in question to spend on this -task. - -Integration Testing (strict) ----------------------------- - -Contributed code, like all pull requests, must pass the automated -tests on GitHub before it can be merged with the LAMMPS distribution. -These tests compile LAMMPS in a variety of environments and settings and -run the bundled unit tests. At the discretion of the LAMMPS developer -managing the pull request, additional tests may be activated that test -for "side effects" on running a collection of input decks and create -consistent results. Also, the translation of the documentation to HTML -and PDF is tested for. - -More specifically, this means that contributed source code **must** -compile with the most current version of LAMMPS with ``-DLAMMPS_BIGBIG`` -in addition to the default setting of ``-DLAMMPS_SMALLBIG``. The code -needs to work correctly in both cases and also in serial and parallel -using MPI. - -Some "disruptive" changes may break tests and require updates to the -testing tools or scripts or tests themselves. This is rare. If in -doubt, contact the LAMMPS developer that is assigned to the pull request -for further details and explanations and suggestions of what needs to be -done. - -Documentation (strict) ----------------------- - -Contributions that add new styles or commands or augment existing ones -must include the corresponding new or modified documentation in -`ReStructuredText format `_ (.rst files in the ``doc/src/`` -folder). The documentation shall be written in American English and the -.rst file must use only ASCII characters so it can be cleanly translated -to PDF files (via `sphinx `_ and PDFLaTeX). -Special characters may be included via embedded math expression typeset -in a LaTeX subset. - -.. _rst: https://www.sphinx-doc.org/en/master/usage/restructuredtext/index.html - -When adding new commands, they need to be integrated into the sphinx -documentation system, and the corresponding command tables and lists -updated. When translating the documentation into html files there should -be no warnings. When adding a new package also some lists describing -packages must be updated as well as a package specific description added -and, if necessary, some package specific build instructions included. - -As appropriate, the text files with the documentation can include inline -mathematical expression or figures (see ``doc/JPG`` for examples). -Additional PDF files with further details (see ``doc/PDF`` for examples) may -also be included. The page should also include literature citations as -appropriate; see the bottom of ``doc/fix_nh.rst`` for examples and the -earlier part of the same file for how to format the cite itself. -Citation labels must be unique across **all** .rst files. The -"Restrictions" section of the page should indicate if your command is -only available if LAMMPS is built with the appropriate FOO package. See -other package doc files for examples of how to do this. - -Please run at least "make html" and "make spelling" and carefully -inspect and proofread the resulting HTML format doc page before -submitting your code. Upon submission of a pull request, checks for -error free completion of the HTML and PDF build will be performed and -also a spell check, a check for correct anchors and labels, and a check -for completeness of references all styles in their corresponding tables -and lists is run. In case the spell check reports false positives they -can be added to the file ``doc/utils/sphinx-config/false_positives.txt`` - -Contributions that add or modify the library interface or "public" APIs -from the C++ code or the Fortran module must include suitable doxygen -comments in the source and corresponding changes to the documentation -sources for the "Programmer Guide" guide section of the LAMMPS manual. - -Examples (preferred) --------------------- - -In most cases, it is preferred that example scripts (simple, small, fast -to complete on 1 CPU) are included that demonstrate the use of new or -extended functionality. These are typically under the examples or -examples/PACKAGES directory. A few guidelines for such example input -decks. - -- commands that generate output should be commented out (except when the - output is the sole purpose or the feature, e.g. for a new compute). - -- commands like :doc:`log `, :doc:`echo `, :doc:`package - `, :doc:`processors `, :doc:`suffix ` may - **not** be used in the input file (exception: "processors * * 1" or - similar is acceptable when used to avoid unwanted domain decomposition - of empty volumes). - -- outside of the log files no generated output should be included - -- custom thermo_style settings may not include output measuring CPU or other time - as that makes comparing the thermo output between different runs more complicated. - -- input files should be named ``in.name``, data files should be named - ``data.name`` and log files should be named ``log.version.name..`` - -- the total file size of all the inputs and outputs should be small - -- where possible potential files from the "potentials" folder or data - file from other folders should be re-used through symbolic links - -Howto document (optional) -------------------------- - -If your feature requires some more complex steps and explanations to be -used correctly or some external or bundled tools or scripts, we -recommend that you also contribute a :doc:`Howto document ` -providing some more background information and some tutorial material. -This can also be used to provide more in-depth explanations for bundled -examples. - -As a general rule-of-thumb, the more clear and self-explanatory you make -your documentation, README files and examples, and the easier you make -it for people to get started, the more likely it is that users will try -out your new feature. - -Programming Style Requirements (varied) ---------------------------------------- - -The LAMMPS developers aim to employ a consistent programming style and -naming conventions across the entire code base, as this helps with -maintenance, debugging, and understanding the code, both for developers -and users. - -The files `pair_lj_cut.h`, `pair_lj_cut.cpp`, `utils.h`, and `utils.cpp` -may serve as representative examples. - -Command or Style names, file names, and keywords (mostly strict) -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -All user-visible command or style names should be all lower case and -should only use letters, numbers, or forward slashes. They should be -descriptive and initialisms should be avoided unless they are well -established (e.g. lj for Lennard-Jones). For a compute style -"some/name" the source files must be called `compute_some_name.h` and -`compute_some_name.cpp`. The "include guard" would then be -`LMP_COMPUTE_SOME_NAME_H` and the class name `ComputeSomeName`. - -Whitespace and permissions (preferred) -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -Source files should not contain TAB characters unless required by the -syntax (e.g. in makefiles) and no trailing whitespace. Text files -should be added with Unix-style line endings (LF-only). Git will -automatically convert those in both directions when running on Windows; -use dos2unix on Linux machines to convert files. Text files should have -a line ending on the last line. - -All files should have 0644 permissions, i.e writable to the user only -and readable by all and no executable permissions. Executable -permissions (0755) should only be on shell scripts or python or similar -scripts for interpreted script languages. - -You can check for these issues with the python scripts in the -:ref:`"tools/coding_standard" ` folder. When run -normally with a source file or a source folder as argument, they will -list all non-conforming lines. By adding the `-f` flag to the command -line, they will modify the flagged files to try removing the detected -issues. - -Indentation and Placement of Braces (strongly preferred) -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -LAMMPS uses 2 characters per indentation level and lines should be -kept within 100 characters wide. - -For new files added to the "src" tree, a `clang-format -`_ configuration file is -provided under the name `.clang-format`. This file is compatible with -clang-format version 8 and later. With that file present files can be -reformatted according to the configuration with a command like: -`clang-format -i new-file.cpp`. Ideally, this is done while writing the -code or before a pull request is submitted. Blocks of code where the -reformatting from clang-format yields undesirable output may be -protected with placing a pair `// clang-format off` and `// clang-format -on` comments around that block. - -Error or warning messages and explanations (preferred) -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. versionchanged:: 4May2022 - -Starting with LAMMPS version 4 May 2022 the LAMMPS developers have -agreed on a new policy for error and warning messages. - -Previously, all error and warning strings were supposed to be listed in -the class header files with an explanation. Those would then be -regularly "harvested" and transferred to alphabetically sorted lists in -the manual. To avoid excessively long lists and to reduce effort, this -came with a requirement to have rather generic error messages (e.g. -"Illegal ... command"). To identify the specific cause, the name of the -source file and the line number of the error location would be printed, -so that one could look up the cause by reading the source code. - -The new policy encourages more specific error messages that ideally -indicate the cause directly and no further lookup would be needed. -This is aided by using the `{fmt} library `_ to convert -the Error class commands so that they take a variable number of arguments -and error text will be treated like a {fmt} syntax format string. -Error messages should still kept to a single line or two lines at the most. - -For more complex explanations or errors that have multiple possible -reasons, a paragraph should be added to the `Error_details` page with an -error code reference (e.g. ``.. _err0001:``) then the utility function -:cpp:func:`utils::errorurl() ` can be used -to generate an URL that will directly lead to that paragraph. An error -for missing arguments can be easily generated using the -:cpp:func:`utils::missing_cmd_args() -` convenience function. - -The transformation of existing LAMMPS code to this new scheme is ongoing -and - given the size of the LAMMPS source code - will take a significant -amount of time until completion. However, for new code following the -new approach is strongly preferred. The expectation is that the new -scheme will make it easier for LAMMPS users, developers, and -maintainers. - -An example for this approach would be the -``src/read_data.cpp`` and ``src/atom.cpp`` files that implement the -:doc:`read_data ` and :doc:`atom_modify ` -commands and that may create :ref:`"Unknown identifier in data file" ` -errors that seem difficult to debug for users because they may have -one of multiple possible reasons, and thus require some additional explanations. - -Programming language standards (required) -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -The core of LAMMPS is written in C++11 in a style that can be mostly -described as "C with classes". Advanced C++ features like operator -overloading or excessive use of templates are avoided with the intent to -keep the code readable to programmers that have limited C++ programming -experience. C++ constructs are acceptable when they help improving the -readability and reliability of the code, e.g. when using the -`std::string` class instead of manipulating pointers and calling the -string functions of the C library. In addition a collection of -convenient :doc:`utility functions and classes ` for -recurring tasks and a collection of -:doc:`platform neutral functions ` for improved -portability are provided. - -Included Fortran code has to be compatible with the Fortran 2003 -standard. Python code must be compatible with Python 3.5. Large parts -or LAMMPS (including the :ref:`PYTHON package `) are also -compatible with Python 2.7. Compatibility with Python 2.7 is -desirable, but compatibility with Python 3.5 is **required**. - -Compatibility with these older programming language standards is very -important to maintain portability and availability of LAMMPS on many -platforms. This applies especially to HPC cluster environments, which -tend to be running older software stacks and LAMMPS users may be -required to use those older tools for access to advanced hardware -features or not have the option to install newer compilers or libraries. - -Programming conventions (varied) -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -The following is a collection of conventions that should be applied when -writing code for LAMMPS. Following these steps will make it much easier -to integrate your contribution. Please have a look at the existing files -in packages in the src directory for examples. As a demonstration for -how can be adapted to these conventions you may compare the REAXFF -package with the what it looked like when it was called USER-REAXC. If -you are uncertain, please ask. - -- system headers or from installed libraries are include with angular - brackets (example: ``#include ``), while local include file - use double quotes (example: ``#include "atom.h"``). - -- when including system header files from the C library use the - C++-style names (```` or ````) instead of the - C-style names (```` or ````) - -- the order of ``#include`` statements in a file ``some_name.cpp`` that - implements a class ``SomeName`` defined in a header file +LAMMPS programming style +======================== + +The aim of the LAMMPS developers is to use a consistent programming +style and naming conventions across the entire code base, as this +helps with maintenance, debugging, and understanding the code, both +for developers and users. This page provides a list of standard style +choices used in LAMMPS. Some of these standards are required, while +others are just preferred. Following these conventions will make it +much easier to integrate your contribution. If you are uncertain, +please ask. + +The files `pair_lj_cut.h`, `pair_lj_cut.cpp`, `utils.h`, and +`utils.cpp` may serve as representative examples. + +Include files (varied) +^^^^^^^^^^^^^^^^^^^^^^ + +- Header files that define a new LAMMPS style (i.e. that have a + ``SomeStyle(some/name,SomeName);`` macro in them) should only use + the include file for the base class and otherwise use forward + declarations and pointers; when interfacing to a library use the + PIMPL (pointer to implementation) approach where you have a pointer + to a struct that contains all library specific data (and thus + requires the library header) but use a forward declaration and + define the struct only in the implementation file. This is a + **strict** requirement since this is where type clashes between + packages and hard-to-find bugs have regularly manifested in the + past. + +- Header files, especially those defining a "style", should only use + the absolute minimum number of include files and **must not** + contain any ``using`` statements. Typically, that would only be the + header for the base class. Instead, any include statements should + be put in the corresponding implementation files and forward + declarations be used. For implementation files, the "include what + you use" principle should be employed. However, there is the + notable exception that when the ``pointers.h`` header is included + (or one of the base classes derived from it) certain headers will + always be included and thus do not need to be explicitly specified. + These are: `mpi.h`, `cstddef`, `cstdio`, `cstdlib`, `string`, + `utils.h`, `vector`, `fmt/format.h`, `climits`, `cinttypes`. This + also means any such file can assume that `FILE`, `NULL`, and + `INT_MAX` are defined. + +- System headers or headers from installed libraries are included with + angular brackets (example: ``#include ``), while local + include files use double quotes (example: ``#include "atom.h"``) + +- When including system header files from the C library use the + C++-style names (```` or ````) instead of the + C-style names (```` or ````) + +- The order of ``#include`` statements in a file ``some_name.cpp`` + that implements a class ``SomeName`` defined in a header file ``some_name.h`` should be as follows: - ``#include "some_name.h"`` followed by an empty line @@ -352,34 +60,70 @@ you are uncertain, please ask. - LAMMPS include files e.g. ``#include "comm.h"`` or ``#include "modify.h"`` in alphabetical order followed by an empty line - - system header files from the C++ or C standard library followed by + - System header files from the C++ or C standard library followed by an empty line - ``using namespace LAMMPS_NS`` or other namespace imports. +Whitespace (preferred) +^^^^^^^^^^^^^^^^^^^^^^ + +Source files should not contain TAB characters unless required by the +syntax (e.g. in makefiles) and no trailing whitespace. Text files +should have Unix-style line endings (LF-only). Git will automatically +convert those in both directions when running on Windows; use dos2unix +on Linux machines to convert files to Unix-style line endings. The +last line of text files include a line ending. + +You can check for these issues with the python scripts in the +:ref:`"tools/coding_standard" ` folder. When run +normally with a source file or a source folder as argument, they will +list all non-conforming lines. By adding the `-f` flag to the command +line, they will modify the flagged files to try to remove the detected +issues. + +Placement of braces (strongly preferred) +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +For new files added to the "src" tree, a `clang-format +`_ configuration file is +provided under the name `.clang-format`. This file is compatible with +clang-format version 8 and later. With that file present, files can be +reformatted according to the configuration with a command like: +`clang-format -i new-file.cpp`. Ideally, this is done while writing +the code or before a pull request is submitted. Blocks of code where +the reformatting from clang-format yields hard-to-read or otherwise +undesirable output may be protected with placing a pair `// +clang-format off` and `// clang-format on` comments around that block. + +Miscellaneous standards (varied) +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + - I/O is done via the C-style stdio library and **not** iostreams. - Do not use so-called "alternative tokens" like ``and``, ``or``, ``not`` and similar, but rather use the corresponding operators ``&&``, ``||``, and ``!``. The alternative tokens are not available - by default on all compilers, and also we want to maintain a consistent - programming style. + by default on all compilers. -- Output to the screen and the logfile should be using the corresponding - FILE pointers and only be done on MPI rank 0. Use the :cpp:func:`utils::logmesg` - convenience function where possible. +- Output to the screen and the logfile should use the corresponding + FILE pointers and only be done on MPI rank 0. Use the + :cpp:func:`utils::logmesg` convenience function where possible. -- Usage of C++11 `virtual`, `override`, `final` keywords: Please follow the - `C++ Core Guideline C.128 `_. +- Usage of C++11 `virtual`, `override`, `final` keywords: Please + follow the `C++ Core Guideline C.128 + `_. That means, you should only use `virtual` to declare a new virtual - function, `override` to indicate you are overriding an existing virtual - function, and `final` to prevent any further overriding. + function, `override` to indicate you are overriding an existing + virtual function, and `final` to prevent any further overriding. -- Trivial destructors: Prefer not writing destructors when they are empty and `default`. +- Trivial destructors: Do not write destructors when they are empty + and `default`. .. code-block:: c++ // don't write destructors for A or B like this + class A : protected Pointers { public: A(); @@ -393,6 +137,7 @@ you are uncertain, please ask. }; // instead, let the compiler create the implicit default destructor by not writing it + class A : protected Pointers { public: A(); @@ -403,37 +148,11 @@ you are uncertain, please ask. B(); }; -- Header files, especially those defining a "style", should only use - the absolute minimum number of include files and **must not** contain - any ``using`` statements. Typically that would be only the header for - the base class. Instead any include statements should be put into the - corresponding implementation files and forward declarations be used. - For implementation files, the "include what you use" principle should - be employed. However, there is the notable exception that when the - ``pointers.h`` header is included (or one of the base classes derived - from it) certain headers will always be included and thus do not need - to be explicitly specified. - These are: `mpi.h`, `cstddef`, `cstdio`, `cstdlib`, `string`, `utils.h`, - `vector`, `fmt/format.h`, `climits`, `cinttypes`. - This also means any such file can assume that `FILE`, `NULL`, and - `INT_MAX` are defined. - -- Header files that define a new LAMMPS style (i.e. that have a - ``SomeStyle(some/name,SomeName);`` macro in them) should only use the - include file for the base class and otherwise use forward declarations - and pointers; when interfacing to a library use the PIMPL (pointer - to implementation) approach where you have a pointer to a struct - that contains all library specific data (and thus requires the library - header) but use a forward declaration and define the struct only in - the implementation file. This is a **strict** requirement since this - is where type clashes between packages and hard to find bugs have - regularly manifested in the past. - - Please use clang-format only to reformat files that you have contributed. For header files containing a ``SomeStyle(keyword, - ClassName)`` macros it is required to have this macro embedded with a - pair of ``// clang-format off``, ``// clang-format on`` commends and - the line must be terminated with a semi-colon (;). Example: + ClassName)`` macros it is required to have this macro embedded with + a pair of ``// clang-format off``, ``// clang-format on`` comments + and the line must be terminated with a semicolon (;). Example: .. code-block:: c++ @@ -446,92 +165,10 @@ you are uncertain, please ask. #ifndef LMP_RUN_H [...] - You may also use ``// clang-format on/off`` throughout your files - to protect individual sections from being reformatted. + You may also use ``// clang-format on/off`` throughout your files to + protect individual sections from being reformatted. -- We rarely accept new styles in the core src folder. Thus please - review the list of :doc:`available Packages ` to see - if your contribution could be added to be added to one of them. It - should fit into the general purposed of that package. If it does not - fit well, it may be added to one of the EXTRA- packages or the MISC - package. - - -Contributing a package ----------------------- - -If your contribution has several related features that are not covered -by one of the existing packages or is dependent on a library (bundled or -external), it is best to make it a package directory with a name like -FOO. In addition to your new files, the directory should contain a -README text file. The README should contain your name and contact -information and a brief description of what your new package does. - - -Build system (strongly preferred) ---------------------------------- - -LAMMPS currently supports two build systems: one that is based on -:doc:`traditional Makefiles ` and one that is based on -:doc:`CMake `. Thus your contribution must be compatible -with and support both. - -For a single pair of header and implementation files that are an -independent feature, it is usually only required to add them to -`src/.gitignore``. - -For traditional make, if your contributed files or package depend on -other LAMMPS style files or packages also being installed (e.g. because -your file is a derived class from the other LAMMPS class), then an -Install.sh file is also needed to check for those dependencies and -modifications to src/Depend.sh to trigger the checks. See other README -and Install.sh files in other directories as examples. - -Similarly for CMake support, changes may need to be made to -cmake/CMakeLists.txt, some of the files in cmake/presets, and possibly a -file with specific instructions needs to be added to -cmake/Modules/Packages/. Please check out how this is handled for -existing packages and ask the LAMMPS developers if you need assistance. - - -Citation reminder (suggested) ------------------------------ - -If there is a paper of yours describing your feature (either the -algorithm/science behind the feature itself, or its initial usage, or -its implementation in LAMMPS), you can add the citation to the \*.cpp -source file. See ``src/DIFFRACTION/compute_saed.cpp`` for an example. -A BibTeX format citation is stored in a string variable at the top -of the file and a single line of code registering this variable is -added to the constructor of the class. When your feature is used, -by default, LAMMPS will print the brief info and the DOI -in the first line to the screen and the full citation to the log file. - -If there is additional functionality (which may have been added later) -described in a different publication, additional citation descriptions -may be added for as long as they are only registered when the -corresponding keyword activating this functionality is used. With these -options it is possible to have LAMMPS output a specific citation -reminder whenever a user invokes your feature from their input script. -Please note that you should *only* use this for the *most* relevant -paper for a feature and a publication that you or your group authored. -E.g. adding a citation in the code for a paper by Nose and Hoover if you -write a fix that implements their integrator is not the intended usage. -That latter kind of citation should just be included in the -documentation page you provide describing your contribution. If you are -not sure what the best option would be, please contact the LAMMPS -developers for advice. - - -Testing (optional) ------------------- - -If your contribution contains new utility functions or a supporting class -(i.e. anything that does not depend on a LAMMPS object), new unit tests -should be added to a suitable folder in the ``unittest`` tree. -When adding a new LAMMPS style computing forces or selected fixes, -a ``.yaml`` file with a test configuration and reference data should be -added for the styles where a suitable tester program already exists -(e.g. pair styles, bond styles, etc.). Please see -:ref:`this section in the manual ` for more information on -how to enable, run, and expand testing. +- All files should have 0644 permissions, i.e. writable by the user + only and readable by all and no executable permissions. Executable + permissions (0755) should only be for shell scripts or python or + similar scripts for interpreted script languages. diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index c9f19f4988..d397638e59 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -67,7 +67,6 @@ page gives those details. * :ref:`KOKKOS ` * :ref:`KSPACE ` * :ref:`LATBOLTZ ` - * :ref:`LATTE ` * :ref:`LEPTON ` * :ref:`MACHDYN ` * :ref:`MANIFOLD ` @@ -1357,43 +1356,6 @@ The LATBOLTZ package requires that LAMMPS is build in :ref:`MPI parallel mode `_. A brief technical -description is given with the :doc:`fix latte ` command. - -.. _latte-home: https://github.com/lanl/LATTE - -**Authors:** Christian Negre (LANL) and Steve Plimpton (Sandia). LATTE -itself is developed at Los Alamos National Laboratory by Marc -Cawkwell, Anders Niklasson, and Christian Negre. - -**Install:** - -This package has :ref:`specific installation instructions ` on -the :doc:`Build extras ` page. - -**Supporting info:** - -* src/LATTE: filenames -> commands -* src/LATTE/README -* lib/latte/README -* :doc:`fix latte ` -* examples/latte -* `LAMMPS-LATTE tutorial `_ - ----------- - .. _PKG-LEPTON: LEPTON package diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index 8f2aca5d69..77812a236a 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -233,11 +233,6 @@ whether an extra library is needed to build and use the package: - :doc:`fix lb/fluid ` - PACKAGES/latboltz - no - * - :ref:`LATTE ` - - quantum DFTB forces via LATTE - - :doc:`fix latte ` - - latte - - ext * - :ref:`LEPTON ` - evaluate strings as potential function - :doc:`pair_style lepton ` diff --git a/doc/src/Python_install.rst b/doc/src/Python_install.rst index cc1e2cb5c9..c4fbec0be4 100644 --- a/doc/src/Python_install.rst +++ b/doc/src/Python_install.rst @@ -43,19 +43,20 @@ folder that the dynamic loader searches or inside of the installed Compile LAMMPS with either :doc:`CMake ` or the :doc:`traditional make ` procedure in :ref:`shared - mode `. After compilation has finished type (in the + mode `. After compilation has finished, type (in the compilation folder): .. code-block:: bash make install-python - This will try to build a so-called (binary) 'wheel', a compressed - binary python package and then install it with the python package - manager 'pip'. Installation will be attempted into a system-wide - ``site-packages`` folder and if that fails into the corresponding - folder in the user's home directory. For a system-wide installation you - would have to gain superuser privilege, e.g. though ``sudo`` + This will try to build a so-called (binary) wheel file, a + compressed binary python package and then install it with the + python package manager 'pip'. Installation will be attempted into + a system-wide ``site-packages`` folder and if that fails into the + corresponding folder in the user's home directory. For a + system-wide installation you usually would have to gain superuser + privilege first, e.g. though ``sudo`` +------------------------+----------------------------------------------------------+-------------------------------------------------------------+ | File | Location | Notes | @@ -106,10 +107,11 @@ folder that the dynamic loader searches or inside of the installed .. code-block:: bash - python install.py -p -l [-n] + python install.py -p -l -v [-n] * The ``-p`` flag points to the ``lammps`` Python package folder to be installed, * the ``-l`` flag points to the LAMMPS shared library file to be installed, + * the ``-v`` flag points to the LAMMPS version header file to extract the version date, * and the optional ``-n`` instructs the script to only build a wheel file but not attempt to install it. diff --git a/doc/src/Speed_kokkos.rst b/doc/src/Speed_kokkos.rst index 569a24f1c2..8161e69a1c 100644 --- a/doc/src/Speed_kokkos.rst +++ b/doc/src/Speed_kokkos.rst @@ -285,6 +285,16 @@ one or more nodes, each with two GPUs: settings. Experimenting with its options can provide a speed-up for specific calculations. For example: +.. note:: + + The default binsize for :doc:`atom sorting ` on GPUs + is equal to the default CPU neighbor binsize (i.e. 2x smaller than the + default GPU neighbor binsize). When running simple pair-wise + potentials like Lennard Jones on GPUs, using a 2x larger binsize for + atom sorting (equal to the default GPU neighbor binsize) and a more + frequent sorting than default (e.g. sorting every 100 time steps + instead of 1000) may improve performance. + .. code-block:: bash mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -pk kokkos newton on neigh half binsize 2.8 -in in.lj # Newton on, half neighbor list, set binsize = neighbor ghost cutoff diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 2eae1aabc7..bccb9abe73 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -883,9 +883,9 @@ dependencies and redirects the download to the local cache. phonon tool ------------------------ -The phonon subdirectory contains a post-processing tool useful for -analyzing the output of the :doc:`fix phonon ` command in -the PHONON package. +The phonon subdirectory contains a post-processing tool, *phana*, useful +for analyzing the output of the :doc:`fix phonon ` command +in the PHONON package. See the README file for instruction on building the tool and what library it needs. And see the examples/PACKAGES/phonon directory diff --git a/doc/src/angle_dipole.rst b/doc/src/angle_dipole.rst index 8aaed55132..4bc08d9530 100644 --- a/doc/src/angle_dipole.rst +++ b/doc/src/angle_dipole.rst @@ -28,15 +28,15 @@ The *dipole* angle style is used to control the orientation of a dipolar atom within a molecule :ref:`(Orsi) `. Specifically, the *dipole* angle style restrains the orientation of a point dipole :math:`\mu_j` (embedded in atom :math:`j`) with respect to a reference (bond) vector -:math:`\vec{r_{ij}} = \vec{r_i} - \vec{r_j}`, where :math:`i` is another atom of +:math:`\vec{r}_{ij} = \vec{r}_i - \vec{r}_j`, where :math:`i` is another atom of the same molecule (typically, :math:`i` and :math:`j` are also covalently bonded). -It is convenient to define an angle gamma between the 'free' vector :math:`\vec{\mu_j}` -and the reference (bond) vector :math:`\vec{r_{ij}}`: +It is convenient to define an angle gamma between the 'free' vector :math:`\vec{\mu}_j` +and the reference (bond) vector :math:`\vec{r}_{ij}`: .. math:: - \cos\gamma = \frac{\vec{\mu_j}\cdot\vec{r_{ij}}}{\mu_j\,r_{ij}} + \cos\gamma = \frac{\vec{\mu}_j\cdot\vec{r}_{ij}}{\mu_j\,r_{ij}} The *dipole* angle style uses the potential: @@ -53,23 +53,23 @@ potential using the 'chain rule' as in appendix C.3 of .. math:: - \vec{T_j} = \frac{2K(\cos\gamma - \cos\gamma_0)}{\mu_j\,r_{ij}}\, \vec{r_{ij}} \times \vec{\mu_j} + \vec{T}_j = \frac{2K(\cos\gamma - \cos\gamma_0)}{\mu_j\,r_{ij}}\, \vec{r}_{ij} \times \vec{\mu}_j Example: if :math:`\gamma_0` is set to 0 degrees, the torque generated by the potential will tend to align the dipole along the reference -direction defined by the (bond) vector :math:`\vec{r_{ij}}` (in other words, :math:`\vec{\mu_j}` is +direction defined by the (bond) vector :math:`\vec{r}_{ij}` (in other words, :math:`\vec{\mu}_j` is restrained to point towards atom :math:`i`). -The dipolar torque :math:`\vec{T_j}` must be counterbalanced in order to conserve +The dipolar torque :math:`\vec{T}_j` must be counterbalanced in order to conserve the local angular momentum. This is achieved via an additional force -couple generating a torque equivalent to the opposite of :math:`\vec{T_j}`: +couple generating a torque equivalent to the opposite of :math:`\vec{T}_j`: .. math:: - -\vec{T_j} & = \vec{r_{ij}} \times \vec{F_i} \\ - \vec{F_j} & = -\vec{F_i} + -\vec{T}_j & = \vec{r}_{ij} \times \vec{F}_i \\ + \vec{F}_j & = -\vec{F}_i -where :math:`\vec{F_i}` and :math:`\vec{F_j}` are applied on atoms :math:`i` +where :math:`\vec{F}_i` and :math:`\vec{F}_j` are applied on atoms :math:`i` and :math:`j`, respectively. The following coefficients must be defined for each angle type via the diff --git a/doc/src/atom_modify.rst b/doc/src/atom_modify.rst index 9049a24fde..1e5a3d49ff 100644 --- a/doc/src/atom_modify.rst +++ b/doc/src/atom_modify.rst @@ -153,6 +153,13 @@ cache locality will be undermined. order of atoms in a :doc:`dump ` file will also typically change if sorting is enabled. +.. note:: + + When running simple pair-wise potentials like Lennard Jones on GPUs + with the KOKKOS package, using a larger binsize (e.g. 2x larger than + default) and a more frequent reordering than default (e.g. every 100 + time steps) may improve performance. + Restrictions """""""""""" diff --git a/doc/src/bond_bpm_rotational.rst b/doc/src/bond_bpm_rotational.rst index d9d0f160fb..ba93d679ba 100644 --- a/doc/src/bond_bpm_rotational.rst +++ b/doc/src/bond_bpm_rotational.rst @@ -10,7 +10,7 @@ Syntax bond_style bpm/rotational keyword value attribute1 attribute2 ... -* optional keyword = *overlay/pair* or *store/local* or *smooth* +* optional keyword = *overlay/pair* or *store/local* or *smooth* or *break/no* .. parsed-literal:: @@ -30,6 +30,9 @@ Syntax *smooth* value = *yes* or *no* smooths bond forces near the breaking point + *break/no* + indicates that bonds should not break during a run + Examples """""""" @@ -140,6 +143,12 @@ the *overlay/pair* keyword. These settings require specific restrictions. Further details can be found in the `:doc: how to ` page on BPMs. +.. versionadded:: 28Mar2023 + +If the *break/no* keyword is used, then LAMMPS assumes bonds should not break +during a simulation run. This will prevent some unnecessary calculation. +However, if a bond does break, it will trigger an error. + If the *store/local* keyword is used, an internal fix will track bonds that break during the simulation. Whenever a bond breaks, data is processed and transferred to an internal fix labeled *fix_ID*. This allows the diff --git a/doc/src/bond_bpm_spring.rst b/doc/src/bond_bpm_spring.rst index 46c300d364..5762dbe208 100644 --- a/doc/src/bond_bpm_spring.rst +++ b/doc/src/bond_bpm_spring.rst @@ -10,7 +10,7 @@ Syntax bond_style bpm/spring keyword value attribute1 attribute2 ... -* optional keyword = *overlay/pair* or *store/local* or *smooth* +* optional keyword = *overlay/pair* or *store/local* or *smooth* or *break/no* .. parsed-literal:: @@ -30,6 +30,9 @@ Syntax *smooth* value = *yes* or *no* smooths bond forces near the breaking point + *break/no* + indicates that bonds should not break during a run + Examples """""""" @@ -47,7 +50,7 @@ Description .. versionadded:: 4May2022 -The *bpm/spring* bond style computes forces and torques based on +The *bpm/spring* bond style computes forces based on deviations from the initial reference state of the two atoms. The reference state is stored by each bond when it is first computed in the setup of a run. Data is then preserved across run commands and is @@ -56,7 +59,8 @@ the system will not reset the reference state of a bond. This bond style only applies central-body forces which conserve the translational and rotational degrees of freedom of a bonded set of -particles. The force has a magnitude of +particles based on a model described by Clemmer and Robbins +:ref:`(Clemmer) `. The force has a magnitude of .. math:: @@ -105,6 +109,12 @@ the *overlay/pair* keyword. These settings require specific restrictions. Further details can be found in the `:doc: how to ` page on BPMs. +.. versionadded:: 28Mar2023 + +If the *break/no* keyword is used, then LAMMPS assumes bonds should not break +during a simulation run. This will prevent some unnecessary calculation. +However, if a bond does break, it will trigger an error. + If the *store/local* keyword is used, an internal fix will track bonds that break during the simulation. Whenever a bond breaks, data is processed and transferred to an internal fix labeled *fix_ID*. This allows the @@ -200,6 +210,10 @@ The option defaults are *smooth* = *yes* ---------- +.. _fragment-Clemmer: + +**(Clemmer)** Clemmer and Robbins, Phys. Rev. Lett. (2022). + .. _Groot4: **(Groot)** Groot and Warren, J Chem Phys, 107, 4423-35 (1997). diff --git a/doc/src/bond_harmonic_restrain.rst b/doc/src/bond_harmonic_restrain.rst index c9707f5546..8ef92d8b44 100644 --- a/doc/src/bond_harmonic_restrain.rst +++ b/doc/src/bond_harmonic_restrain.rst @@ -21,7 +21,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 28Mar2023 The *harmonic/restrain* bond style uses the potential diff --git a/doc/src/bond_style.rst b/doc/src/bond_style.rst index b33d0a9e9a..95f463e695 100644 --- a/doc/src/bond_style.rst +++ b/doc/src/bond_style.rst @@ -32,13 +32,13 @@ Set the formula(s) LAMMPS uses to compute bond interactions between pairs of atoms. In LAMMPS, a bond differs from a pairwise interaction, which are set via the :doc:`pair_style ` command. Bonds are defined between specified pairs of atoms and -remain in force for the duration of the simulation (unless the bond -breaks which is possible in some bond potentials). The list of bonded -atoms is read in by a :doc:`read_data ` or -:doc:`read_restart ` command from a data or restart file. -By contrast, pair potentials are typically defined between all pairs -of atoms within a cutoff distance and the set of active interactions -changes over time. +remain in force for the duration of the simulation (unless new bonds +are created or existing bonds break, which is possible in some fixes +and bond potentials). The list of bonded atoms is read in by a +:doc:`read_data ` or :doc:`read_restart ` +command from a data or restart file. By contrast, pair potentials are +typically defined between all pairs of atoms within a cutoff distance +and the set of active interactions changes over time. Hybrid models where bonds are computed using different bond potentials can be setup using the *hybrid* bond style. diff --git a/doc/src/comm_modify.rst b/doc/src/comm_modify.rst index 11bfe18ac5..c416ca21ea 100644 --- a/doc/src/comm_modify.rst +++ b/doc/src/comm_modify.rst @@ -69,6 +69,7 @@ For many systems this is an efficient algorithm, but for systems with widely varying cutoffs for different type pairs, the *multi* or *multi/old* mode can be faster. In *multi*, each atom is assigned to a collection which should correspond to a set of atoms with similar interaction cutoffs. +See the :doc:`neighbor ` command for a detailed description of collections. In this case, each atom collection is assigned its own distance cutoff for communication purposes, and fewer atoms will be communicated. in *multi/old*, a similar technique is used but atoms diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 880f60a8a6..950487cb72 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -200,6 +200,7 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`com/chunk ` - center of mass for each chunk * :doc:`contact/atom ` - contact count for each spherical particle * :doc:`coord/atom ` - coordination number for each atom +* :doc:`count/type ` - count of atoms or bonds by type * :doc:`damage/atom ` - Peridynamic damage for each atom * :doc:`dihedral ` - energy of each dihedral sub-style * :doc:`dihedral/local ` - angle of each dihedral diff --git a/doc/src/compute_count_type.rst b/doc/src/compute_count_type.rst new file mode 100644 index 0000000000..81fffb4f28 --- /dev/null +++ b/doc/src/compute_count_type.rst @@ -0,0 +1,130 @@ +.. index:: compute count/type + +compute count/type command +========================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + compute ID group-ID count/type mode + +* ID, group-ID are documented in :doc:`compute ` command +* count/type = style name of this compute command +* mode = {atom} or {bond} or {angle} or {dihedral} or {improper} + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute 1 all count/type atom + compute 1 flowmols count/type bond + +Description +""""""""""" + +.. versionadded:: TBD + +Define a computation that counts the current number of atoms for each +atom type. Or the number of bonds (angles, dihedrals, impropers) for +each bond (angle, dihedral, improper) type. + +The former can be useful if atoms are added to or deleted from the +system in random ways, e.g. via the :doc:`fix deposit `, +:doc:`fix pour `, or :doc:`fix evaporate ` +commands. The latter can be useful in reactive simulations where +molecular bonds are broken or created, as well as angles, dihedrals, +impropers. + +Note that for this command, bonds (angles, etc) are the topological +kind enumerated in a data file, initially read by the :doc:`read_data +` command or defined by the :doc:`molecule ` +command. They do not refer to implicit bonds defined on-the-fly by +bond-order or reactive pair styles based on the current conformation +of small clusters of atoms. + +These commands can turn off topological bonds (angles, etc) by setting +their bond (angle, etc) types to negative values. This command +includes the turned-off bonds (angles, etc) in the count for each +type: + +* :doc:`fix shake ` +* :doc:`delete_bonds ` + +These commands can create and/or break topological bonds (angles, +etc). In the case of breaking, they remove the bond (angle, etc) from +the system, so that they no longer exist (:doc:`bond_style quartic +` and :doc:`BPM bond styles ` are exceptions, +see the discussion below). Thus they are not included in the counts +for each type: + +* :doc:`delete_bonds remove ` +* :doc:`bond_style quartic ` +* :doc:`fix bond/react ` +* :doc:`fix bond/create ` +* :doc:`fix bond/break ` +* :doc:`BPM package ` bond styles + +---------- + +If the {mode} setting is {atom} then the count of atoms for each atom +type is tallied. Only atoms in the specified group are counted. + +If the {mode} setting is {bond} then the count of bonds for each bond +type is tallied. Only bonds with both atoms in the specified group +are counted. + +For {mode} = {bond}, broken bonds with a bond type of zero are also +counted. The :doc:`bond_style quartic ` and :doc:`BPM +bond styles ` break bonds by doing this. See the :doc:` +Howto broken bonds ` doc page for more details. +Note that the group setting is ignored for broken bonds; all broken +bonds in the system are counted. + +If the {mode} setting is {angle} then the count of angles for each +angle type is tallied. Only angles with all 3 atoms in the specified +group are counted. + +If the {mode} setting is {dihedral} then the count of dihedrals for +each dihedral type is tallied. Only dihedrals with all 4 atoms in the +specified group are counted. + +If the {mode} setting is {improper} then the count of impropers for +each improper type is tallied. Only impropers with all 4 atoms in the +specified group are counted. + +---------- + +Output info +""""""""""" + +This compute calculates a global vector of counts. If the mode is +{atom} or {bond} or {angle} or {dihedral} or {improper}, then the +vector length is the number of atom types or bond types or angle types +or dihedral types or improper types, respectively. + +If the mode is {bond} this compute also calculates a global scalar +which is the number of broken bonds with type = 0, as explained above. + +These values can be used by any command that uses global scalar or +vector values from a compute as input. See the :doc:`Howto output +` page for an overview of LAMMPS output options. + +The scalar and vector values calculated by this compute are "extensive". + +Restrictions +"""""""""""" + +none + +Related commands +"""""""""""""""" + +none + +Default +""""""" + +none diff --git a/doc/src/compute_dipole.rst b/doc/src/compute_dipole.rst index fa1ca4ce0b..d8bcb29c71 100644 --- a/doc/src/compute_dipole.rst +++ b/doc/src/compute_dipole.rst @@ -42,7 +42,7 @@ geometric center times the net charge from the computed dipole vector. Both per-atom charges and per-atom dipole moments, if present, contribute to the computed dipole. -.. versionadded:: TBD +.. versionadded:: 28Mar2023 Compute *dipole/tip4p* includes adjustments for the charge carrying point M in molecules with TIP4P water geometry. The corresponding diff --git a/doc/src/compute_dipole_chunk.rst b/doc/src/compute_dipole_chunk.rst index 4e89bb748a..92289e10f9 100644 --- a/doc/src/compute_dipole_chunk.rst +++ b/doc/src/compute_dipole_chunk.rst @@ -51,7 +51,7 @@ center times the net charge from the computed dipole vector. Both per-atom charges and per-atom dipole moments, if present, contribute to the computed dipole. -.. versionadded:: TBD +.. versionadded:: 28Mar2023 Compute *dipole/tip4p/chunk* includes adjustments for the charge carrying point M in molecules with TIP4P water geometry. The diff --git a/doc/src/compute_erotate_sphere.rst b/doc/src/compute_erotate_sphere.rst index aae37277a4..2962ba698c 100644 --- a/doc/src/compute_erotate_sphere.rst +++ b/doc/src/compute_erotate_sphere.rst @@ -1,8 +1,12 @@ .. index:: compute erotate/sphere +.. index:: compute erotate/sphere/kk compute erotate/sphere command ============================== +Accelerator Variants: *erotate/sphere/kk* + + Syntax """""" @@ -36,6 +40,12 @@ is the particle's angular velocity. spheres, not disks, meaning their moment of inertia will be the same as in 3d. +---------- + +.. include:: accel_styles.rst + +---------- + Output info """"""""""" diff --git a/doc/src/compute_pressure_alchemy.rst b/doc/src/compute_pressure_alchemy.rst index bdf9802e20..dcf6754c02 100644 --- a/doc/src/compute_pressure_alchemy.rst +++ b/doc/src/compute_pressure_alchemy.rst @@ -26,7 +26,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 28Mar2023 Define a compute style that makes the "mixed" system pressure available for a system that uses the :doc:`fix alchemy ` command to diff --git a/doc/src/compute_ptm_atom.rst b/doc/src/compute_ptm_atom.rst index 3d024802ab..a47684224a 100644 --- a/doc/src/compute_ptm_atom.rst +++ b/doc/src/compute_ptm_atom.rst @@ -66,8 +66,8 @@ The deviation is calculated as: \text{RMSD}(\mathbf{u}, \mathbf{v}) = \min_{s, \mathbf{Q}} \sqrt{\frac{1}{N} \sum\limits_{i=1}^{N} - {\left\lVert s[\vec{u_i} - \mathbf{\bar{u}}] - - \mathbf{Q} \cdot \vec{v_i} \right\rVert}^2} + {\left\lVert s[\vec{u}_i - \mathbf{\bar{u}}] + - \mathbf{Q} \cdot \vec{v}_i \right\rVert}^2} Here, :math:`\vec u` and :math:`\vec v` contain the coordinates of the local and ideal structures respectively, :math:`s` is a scale factor, and diff --git a/doc/src/compute_reduce.rst b/doc/src/compute_reduce.rst index 89554ebece..204f1c090d 100644 --- a/doc/src/compute_reduce.rst +++ b/doc/src/compute_reduce.rst @@ -23,7 +23,7 @@ Syntax *reduce/region* arg = region-ID region-ID = ID of region to use for choosing atoms -* mode = *sum* or *min* or *max* or *ave* or *sumsq* or *avesq* or *sumabs* or *aveabs* +* mode = *sum* or *min* or *minabs* or *max* or *maxabs* or *ave* or *sumsq* or *avesq* or *sumabs* or *aveabs* * one or more inputs can be listed * input = *x* or *y* or *z* or *vx* or *vy* or *vz* or *fx* or *fy* or *fz* or c_ID or c_ID[N] or f_ID or f_ID[N] or v_name @@ -71,12 +71,13 @@ vectors. The reduction operation is specified by the *mode* setting. The *sum* option adds the values in the vector into a global total. The *min* or *max* options find the minimum or maximum value across all vector -values. The *ave* setting adds the vector values into a global total, -then divides by the number of values in the vector. The *sumsq* -option sums the square of the values in the vector into a global -total. The *avesq* setting does the same as *sumsq*, then divides the -sum of squares by the number of values. The last two options can be -useful for calculating the variance of some quantity (e.g., variance = +values. The *minabs* or *maxabs* options find the minimum or maximum +value across all absolute vector values. The *ave* setting adds the +vector values into a global total, then divides by the number of values +in the vector. The *sumsq* option sums the square of the values in the +vector into a global total. The *avesq* setting does the same as *sumsq*, +then divides the sum of squares by the number of values. The last two options +can be useful for calculating the variance of some quantity (e.g., variance = sumsq :math:`-` ave\ :math:`^2`). The *sumabs* option sums the absolute values in the vector into a global total. The *aveabs* setting does the same as *sumabs*, then divides the sum of absolute values by the number of diff --git a/doc/src/compute_saed.rst b/doc/src/compute_saed.rst index c2e1f3d1e0..deb6a61f7c 100644 --- a/doc/src/compute_saed.rst +++ b/doc/src/compute_saed.rst @@ -246,8 +246,9 @@ All array values calculated by this compute are "intensive". Restrictions """""""""""" -This compute is part of the DIFFRACTION package. It is only -enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +This compute is part of the DIFFRACTION package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. The compute_saed command does not work for triclinic cells. diff --git a/doc/src/compute_stress_profile.rst b/doc/src/compute_stress_profile.rst index cb4628bd5d..7a4b6a38e6 100644 --- a/doc/src/compute_stress_profile.rst +++ b/doc/src/compute_stress_profile.rst @@ -136,12 +136,12 @@ More information on the similarities and differences can be found in Restrictions """""""""""" -These computes calculate the stress tensor contributions for pair -styles only (i.e., no bond, angle, dihedral, etc. contributions, and in -the presence of bonded interactions, the result will be incorrect due to -exclusions for special bonds) and requires pairwise force calculations -not available for most many-body pair styles. -Note that :math:`k`-space calculations are also excluded. +These computes calculate the stress tensor contributions for pair styles +only (i.e., no bond, angle, dihedral, etc. contributions, and in the +presence of bonded interactions, the result may be incorrect due to +exclusions for :doc:`special bonds ` excluding pairs of atoms +completely). It requires pairwise force calculations not available for most +many-body pair styles. Note that :math:`k`-space calculations are also excluded. These computes are part of the EXTRA-COMPUTE package. They are only enabled if LAMMPS was built with that package. See the :doc:`Build diff --git a/doc/src/compute_tally.rst b/doc/src/compute_tally.rst index 6eff1e186e..fe2cbe7cca 100644 --- a/doc/src/compute_tally.rst +++ b/doc/src/compute_tally.rst @@ -187,16 +187,22 @@ Both the scalar and vector values calculated by this compute are Restrictions """""""""""" -This compute is part of the TALLY package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +This compute is part of the TALLY package. It is only enabled if LAMMPS +was built with that package. See the :doc:`Build package +` page for more info. Not all pair styles can be evaluated in a pairwise mode as required by -this compute. For example, 3-body and other many-body potentials, -such as :doc:`Tersoff ` and -:doc:`Stillinger-Weber ` cannot be used. :doc:`EAM ` -potentials only include the pair potential portion of the EAM -interaction when used by this compute, not the embedding term. Also -bonded or Kspace interactions do not contribute to this compute. +this compute. For example, 3-body and other many-body potentials, such +as :doc:`Tersoff ` and :doc:`Stillinger-Weber ` +cannot be used. :doc:`EAM ` potentials only include the pair +potential portion of the EAM interaction when used by this compute, not +the embedding term. Also bonded or Kspace interactions do not +contribute to this compute. + +These computes are not compatible with accelerated pair styles from the +GPU, INTEL, KOKKOS, or OPENMP packages. They will either create an error +or print a warning when required data was not tallied in the required way +and thus the data acquisition functions from these computes not called. When used with dynamic groups, a :doc:`run 0 ` command needs to be inserted in order to initialize the dynamic groups before accessing diff --git a/doc/src/dump_molfile.rst b/doc/src/dump_molfile.rst index f8cc06d039..ffc0b443e0 100644 --- a/doc/src/dump_molfile.rst +++ b/doc/src/dump_molfile.rst @@ -63,7 +63,7 @@ like element names. The *path* keyword determines which in directories. This is a "path" like other search paths, i.e. it can contain multiple directories -separated by a colon (or semi-colon on windows). This keyword is +separated by a colon (or semicolon on Windows). This keyword is optional and default to ".", the current directory. The *unwrap* option of the :doc:`dump_modify ` command allows diff --git a/doc/src/fix.rst b/doc/src/fix.rst index cc17ebec39..cdf6be866b 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -256,13 +256,13 @@ accelerated styles exist. * :doc:`langevin/drude ` - Langevin temperature control of Drude oscillators * :doc:`langevin/eff ` - Langevin temperature control for the electron force field model * :doc:`langevin/spin ` - Langevin temperature control for a spin or spin-lattice system -* :doc:`latte ` - wrapper on LATTE density-functional tight-binding code * :doc:`lb/fluid ` - lattice-Boltzmann fluid on a uniform mesh * :doc:`lb/momentum ` - :doc:`fix momentum ` replacement for use with a lattice-Boltzmann fluid * :doc:`lb/viscous ` - :doc:`fix viscous ` replacement for use with a lattice-Boltzmann fluid * :doc:`lineforce ` - constrain atoms to move in a line * :doc:`manifoldforce ` - restrain atoms to a manifold during minimization -* :doc:`mdi/qm ` - LAMMPS operates as driver for a quantum code via the MolSSI Driver Interface (MDI) +* :doc:`mdi/qm ` - LAMMPS operates as a client for a quantum code via the MolSSI Driver Interface (MDI) +* :doc:`mdi/qmmm ` - LAMMPS operates as client for QM/MM simulation with a quantum code via the MolSSI Driver Interface (MDI) * :doc:`meso/move ` - move mesoscopic SPH/SDPD particles in a prescribed fashion * :doc:`mol/swap ` - Monte Carlo atom type swapping with a molecule * :doc:`momentum ` - zero the linear and/or angular momentum of a group of atoms diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 926b8ed0c6..86eec3eadb 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -133,6 +133,8 @@ formulas for the meaning of these parameters: +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`born/coul/long, born/coul/msm ` | coulombic_cutoff | type global | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`born/gauss ` | biga0,biga1,r0 | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`buck, buck/coul/cut ` | a,c | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`buck/coul/long, buck/coul/msm ` | a,c,coulombic_cutoff | type pairs | @@ -161,6 +163,8 @@ formulas for the meaning of these parameters: +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`harmonic/cut ` | k, cutoff | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`kim ` | scale | type global | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lennard/mdf ` | A,B | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lj/class2 ` | epsilon,sigma | type pairs | diff --git a/doc/src/fix_alchemy.rst b/doc/src/fix_alchemy.rst index 367b6d1cca..4f0ad06fd4 100644 --- a/doc/src/fix_alchemy.rst +++ b/doc/src/fix_alchemy.rst @@ -24,7 +24,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 28Mar2023 This fix command enables an "alchemical transformation" to be performed between two systems, whereby one system slowly transforms into the other diff --git a/doc/src/fix_ave_correlate_long.rst b/doc/src/fix_ave_correlate_long.rst index d5120b1af5..e2b23248f2 100644 --- a/doc/src/fix_ave_correlate_long.rst +++ b/doc/src/fix_ave_correlate_long.rst @@ -15,7 +15,7 @@ Syntax * Nevery = use input values every this many time steps * Nfreq = save state of the time correlation functions every this many time steps * one or more input values can be listed -* value = c_ID, c_ID[N], f_ID, f_ID[N], v_name +* value = c_ID, c_ID[N], f_ID, f_ID[N], v_name, v_name[I] .. parsed-literal:: @@ -24,6 +24,7 @@ Syntax f_ID = global scalar calculated by a fix with ID f_ID[I] = Ith component of global vector calculated by a fix with ID v_name = global value calculated by an equal-style variable with name + v_name[I] = Ith component of global vector calculated by a vector-style variable with name * zero or more keyword/arg pairs may be appended * keyword = *type* or *start* or *file* or *overwrite* or *title1* or *title2* or *ncorr* or *nlen* or *ncount* diff --git a/doc/src/fix_dpd_source.rst b/doc/src/fix_dpd_source.rst index ef1a70c3d4..ade9659d00 100644 --- a/doc/src/fix_dpd_source.rst +++ b/doc/src/fix_dpd_source.rst @@ -18,18 +18,21 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * edpd/source or tdpd/source = style name of this fix command * index (only specified for tdpd/source) = index of chemical species (1 to Nspecies) -* keyword = *sphere* or *cuboid* +* keyword = *sphere* or *cuboid* or *region* .. parsed-literal:: - *sphere* values = cx,cy,cz,radius,source + *sphere* args = cx cy cz radius source cx,cy,cz = x,y,z center of spherical domain (distance units) radius = radius of a spherical domain (distance units) source = heat source or concentration source (flux units, see below) - *cuboid* values = cx,cy,cz,dLx,dLy,dLz,source - cx,cy,cz = x,y,z lower left corner of a cuboid domain (distance units) + *cuboid* values = cx cy cz dLx dLy dLz source + cx,cy,cz = x,y,z center of a cuboid domain (distance units) dLx,dLy,dLz = x,y,z side length of a cuboid domain (distance units) source = heat source or concentration source (flux units, see below) + *region* values = region-ID source + region = ID of region for heat or concentration source + source = heat source or concentration source (flux units, see below) Examples """""""" @@ -40,6 +43,7 @@ Examples fix 1 all edpd/source cuboid 0.0 0.0 0.0 20.0 10.0 10.0 -0.01 fix 1 all tdpd/source 1 sphere 5.0 0.0 0.0 5.0 0.01 fix 1 all tdpd/source 2 cuboid 0.0 0.0 0.0 20.0 10.0 10.0 0.01 + fix 1 all tdpd/source 1 region lower -0.01 Description """"""""""" @@ -57,37 +61,50 @@ heat conduction with a source term (see Fig.12 in :ref:`(Li2014) `) or diffusion with a source term (see Fig.1 in :ref:`(Li2015) `), as an analog of a periodic Poiseuille flow problem. -If the *sphere* keyword is used, the *cx,cy,cz,radius* defines a -spherical domain to apply the source flux to. +.. deprecated:: TBD -If the *cuboid* keyword is used, the *cx,cy,cz,dLx,dLy,dLz* defines a -cuboid domain to apply the source flux to. + The *sphere* and *cuboid* keywords will be removed in a future version + of LAMMPS. The same functionality and more can be achieved with a region. + +If the *sphere* keyword is used, the *cx, cy, cz, radius* values define +a spherical domain to apply the source flux to. + +If the *cuboid* keyword is used, the *cx, cy, cz, dLx, dLy, dLz* define +a cuboid domain to apply the source flux to. + +If the *region* keyword is used, the *region-ID* selects which +:doc:`region ` to apply the source flux to. ---------- Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options -are relevant to this fix. No global or per-atom quantities are stored -by this fix for access by various :doc:`output commands `. -No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +No information of these fixes is written to :doc:`binary restart files +`. None of the :doc:`fix_modify ` options are +relevant to these fixes. No global or per-atom quantities are stored by +these fixes for access by various :doc:`output commands `. +No parameter of these fixes can be used with the *start/stop* keywords +of the :doc:`run ` command. These fixes are not invoked during +:doc:`energy minimization `. Restrictions """""""""""" -This fix is part of the DPD-MESO package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +These fixes are part of the DPD-MESO package. They are only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. -Fix *edpd/source* must be used with the :doc:`pair_style edpd ` command. Fix *tdpd/source* must be used with the +Fix *edpd/source* must be used with the :doc:`pair_style edpd +` command. Fix *tdpd/source* must be used with the :doc:`pair_style tdpd ` command. Related commands """""""""""""""" :doc:`pair_style edpd `, :doc:`pair_style tdpd `, -:doc:`compute edpd/temp/atom `, :doc:`compute tdpd/cc/atom ` +:doc:`compute edpd/temp/atom `, +:doc:`compute tdpd/cc/atom ` Default """"""" diff --git a/doc/src/fix_efield.rst b/doc/src/fix_efield.rst index eebfaba8c6..e72510e4da 100644 --- a/doc/src/fix_efield.rst +++ b/doc/src/fix_efield.rst @@ -45,7 +45,7 @@ external electric field being applied to the system. If the system contains point-dipoles, also add a torque on the dipoles due to the external electric field. -.. versionadded:: TBD +.. versionadded:: 28Mar2023 When the *efield/tip4p* style is used, the E-field will be applied to the position of the virtual charge site M of a TIP4P molecule instead of diff --git a/doc/src/fix_indent.rst b/doc/src/fix_indent.rst index bb4b450c94..c8349e9381 100644 --- a/doc/src/fix_indent.rst +++ b/doc/src/fix_indent.rst @@ -19,7 +19,7 @@ Syntax .. parsed-literal:: *sphere* args = x y z R - x,y,z = initial position of center of indenter (distance units) + x,y,z = position of center of indenter (distance units) R = sphere radius of indenter (distance units) any of x,y,z,R can be a variable (see below) *cylinder* args = dim c1 c2 R diff --git a/doc/src/fix_latte.rst b/doc/src/fix_latte.rst deleted file mode 100644 index de3ac5adde..0000000000 --- a/doc/src/fix_latte.rst +++ /dev/null @@ -1,269 +0,0 @@ -.. index:: fix latte - -fix latte command -================= - -Syntax -"""""" - -.. parsed-literal:: - - fix ID group-ID latte keyword value ... - -* ID, group-ID are documented in :doc:`fix ` command -* latte = style name of this fix command -* zero or more keyword/value pairs may be appended - - .. parsed-literal:: - - keyword = *coulomb* or *exclude* - *coulomb* value = peID - peID = ID of compute used to calculate per-atom energy - *exclude* value = fixID - fixID = ID of fix which potentially excludes atoms before calling LATTE - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix dftb all latte - fix dftb all exclude GCMC - -Description -""""""""""" - -This fix style is a wrapper on the self-consistent charge transfer -density functional based tight binding (DFTB) code LATTE. If you -download and build LATTE, it can be called as a library by LAMMPS via -this fix to run dynamics or perform energy minimization using DFTB -forces and energies computed by LATTE. - -LATTE is principally developed and supported by Marc Cawkwell and -co-workers at Los Alamos National Laboratory (LANL). See the full -list of contributors in the src/LATTE/README file. - -To use this fix, the LATTE program needs to be compiled as a library -and linked with LAMMPS. LATTE can be downloaded (or cloned) from -`https://github.com/lanl/LATTE `_. -Instructions on how to download and build LATTE on your system can be -found in the lib/latte/README. Note that you can also use the "make -lib-latte" command from the LAMMPS src directory to automate this -process. - -Once LAMMPS is built with the LATTE package, you can run the example -input scripts for molecular dynamics or energy minimization that are -found in examples/latte. - -A step-by-step tutorial can be followed at: `LAMMPS-LATTE tutorial `_ - -Currently, LAMMPS must be run in serial or as a single MPI task, to -use this fix. This is because the version of the LATTE library LAMMPS -uses does not support MPI. On the LAMMPS size, this is typically not -a bottleneck, since LATTE will be doing 99% or more of the work to -compute quantum-accurate forces. On the LATTE side, the LATTE library -does support threaded parallelism via OpenMP. You must build the -LATTE library with OpenMP support, then set the OMP_NUM_THREADS -environment variable before performing a LAMMPS + LATTE simulation to -tell LATTE how many threads to invoke. - -.. note:: - - NEB calculations can be done using this fix using multiple - replicas and running LAMMPS in parallel. However, each replica must - be run on a single MPI task. For details, see the :doc:`neb ` - command page and the :doc:`-partition command-line switch ` - ----------- - -The *coulomb* argument is not yet supported by fix latte (as of Sept -2022). Eventually it will be used to enable LAMMPS to calculate a -Coulomb potential as an alternative to LATTE performing the -calculation. - -.. versionadded:: 15Sep2022 - -The *exclude* argument allows this fix to work in tandem with another -fix which may decide to delete one or more atoms of molecules. The -specified fixID is the ID of the other fix. - -The one current example of such a fix is the :doc:`fix gcmc -` command which performs Monte Carlo insertions and -deletions. If a trial deletion is performed, then LAMMPS needs to -only pass LATTE the atoms which remain. Fix gcmc does not actually -remove any atoms until after the new energy is computed (in this case -by LATTE), and a Monte Carlo accept/reject decision is made for the -trial deletion. - ----------- - -LATTE is a code for performing self-consistent charge transfer -tight-binding (SC-TB) calculations of total energies and the forces -acting on atoms in molecules and solids. This tight-binding method is -becoming more and more popular and widely used in chemistry, -biochemistry, material science, etc. - -The SC-TB formalism is derived from an expansion of the Kohn-Sham -density functional to second order in charge fluctuations about a -reference charge of overlapping atom-centered densities and bond -integrals are parameterized using a Slater-Koster tight-binding -approach. This procedure, which usually is referred to as the DFTB -method has been described in detail by (:ref:`Elstner `) and -(:ref:`Finnis `) and coworkers. - -The work of the LATTE developers follows that of Elstner closely with -respect to the physical model. However, the development of LATTE is -geared principally toward large-scale, long duration, microcanonical -quantum-based Born-Oppenheimer molecular dynamics (QMD) simulations. -One of the main bottlenecks of an electronic structure calculation is -the solution of the generalized eigenvalue problem which scales with -the cube of the system size O(N\^3). - -The Theoretical and Computer sciences divisions at Los Alamos National -Laboratory have accumulated large experience addressing this issue by -calculating the density matrix directly instead of using -diagonalization. We typically use a recursive sparse Fermi-operator -expansion using second-order spectral projection functions -(SP2-algorithm), which was introduced by Niklasson in 2002 -(:ref:`Niklasson2002 `), (:ref:`Rubensson `), -(:ref:`Mniszewski `). When the matrices involved in the -recursive expansion are sufficiently sparse, the calculation of the -density matrix scales linearly as a function of the system size O(N). - -Another important feature is the extended Lagrangian framework for -Born-Oppenheimer molecular dynamics (XL-BOMD) -(:ref:`Niklasson2008 `) (:ref:`Niklasson2014 `), -(:ref:`Niklasson2017 `) that allows for a drastic reduction -or even a complete removal of the iterative self-consistent field -optimization. Often only a single density matrix calculation per -molecular dynamics time step is required, yet total energy stability -is well maintained. The SP2 and XL-BOMD techniques enables stable -linear scaling MD simulations with a very small computational -overhead. This opens a number of opportunities in many different -areas of chemistry and materials science, as we now can simulate -larger system sizes and longer time scales -(:ref:`Cawkwell2012 `), (:ref:`Negre2016 `). - ----------- - -Restart, fix_modify, output, run start/stop, minimize info -""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" - -No information about this fix is written to :doc:`binary restart files -`. - -The :doc:`fix_modify ` *energy* option is supported by -this fix to add the potential energy computed by LATTE to the global -potential energy of the system as part of :doc:`thermodynamic output -`. The default setting for this fix is :doc:`fix_modify -energy yes `. - -The :doc:`fix_modify ` *virial* option is supported by -this fix to add the contribution computed by LATTE to the global -pressure of the system as part of :doc:`thermodynamic output -`. The default setting for this fix is :doc:`fix_modify -virial yes `. - -This fix computes a global scalar which can be accessed by various -:doc:`output commands `. The scalar is the potential -energy discussed above. The scalar value calculated by this fix is -"extensive". - -No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. - -The DFTB forces computed by LATTE via this fix are used during an -energy minimization, invoked by the :doc:`minimize ` -command. - -.. note:: - - If you want the potential energy associated with the DFTB - forces to be included in the total potential energy of the system (the - quantity being minimized), you MUST not disable the - :doc:`fix_modify ` *energy* option for this fix. - -Restrictions -"""""""""""" - -This fix is part of the LATTE package. It is only enabled if LAMMPS -was built with that package. See the :doc:`Build package -` page for more info. - -You must use metal units, as set by the :doc:`units ` command to -use this fix. - -LATTE does not currently compute per-atom energy or per-atom virial -contributions. So they will not show up as part of the calculations -performed by the :doc:`compute pe/atom ` or -:doc:`compute stress/atom ` commands. - -Related commands -"""""""""""""""" - -none - - -Default -""""""" - -none - ----------- - -.. _Elstner: - -**(Elstner)** M. Elstner, D. Poresag, G. Jungnickel, J. Elsner, -M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B, 58, -7260 (1998). - -.. _Elstner1: - -**(Elstner)** M. Elstner, D. Poresag, G. Jungnickel, J. Elsner, -M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B, 58, -7260 (1998). - -.. _Finnis2: - -**(Finnis)** M. W. Finnis, A. T. Paxton, M. Methfessel, and M. van -Schilfgarde, Phys. Rev. Lett., 81, 5149 (1998). - -.. _Mniszewski: - -**(Mniszewski)** S. M. Mniszewski, M. J. Cawkwell, M. E. Wall, -J. Mohd-Yusof, N. Bock, T. C. Germann, and A. M. N. Niklasson, -J. Chem. Theory Comput., 11, 4644 (2015). - -.. _Niklasson2002: - -**(Niklasson2002)** A. M. N. Niklasson, Phys. Rev. B, 66, 155115 (2002). - -.. _Rubensson: - -**(Rubensson)** E. H. Rubensson, A. M. N. Niklasson, SIAM -J. Sci. Comput. 36 (2), 147-170, (2014). - -.. _Niklasson2008: - -**(Niklasson2008)** A. M. N. Niklasson, Phys. Rev. Lett., 100, 123004 -(2008). - -.. _Niklasson2014: - -**(Niklasson2014)** A. M. N. Niklasson and M. Cawkwell, J. Chem. Phys., -141, 164123, (2014). - -.. _Niklasson2017: - -**(Niklasson2017)** A. M. N. Niklasson, J. Chem. Phys., 147, 054103 (2017). - -.. _Cawkwell2012: - -**(Cawkwell2012)** A. M. N. Niklasson, M. J. Cawkwell, Phys. Rev. B, 86 -(17), 174308 (2012). - -.. _Negre2016: - -**(Negre2016)** C. F. A. Negre, S. M. Mniszewski, M. J. Cawkwell, -N. Bock, M. E. Wall, and A. M. N. Niklasson, J. Chem. Theory Comp., -12, 3063 (2016). diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst index 411231dc04..3d0b350407 100644 --- a/doc/src/fix_mdi_qm.rst +++ b/doc/src/fix_mdi_qm.rst @@ -8,12 +8,12 @@ Syntax .. parsed-literal:: - fix ID group-ID mdi/qm keyword + fix ID group-ID mdi/qm keyword value(s) keyword value(s) ... * ID, group-ID are documented in :doc:`fix ` command * mdi/qm = style name of this fix command * zero or more keyword/value pairs may be appended -* keyword = *virial* or *add* or *every* or *connect* or *elements* +* keyword = *virial* or *add* or *every* or *connect* or *elements* or *mc* .. parsed-literal:: @@ -29,7 +29,9 @@ Syntax yes = perform a one-time connection to the MDI engine code no = do not perform the connection operation *elements* args = N_1 N_2 ... N_ntypes - N_1,N_2,...N_ntypes = atomic number for each of ntypes LAMMPS atom types + N_1,N_2,...N_ntypes = chemical symbol for each of ntypes LAMMPS atom types + *mc* args = mcfixID + mcfixID = ID of a Monte Carlo fix designed to work with this fix Examples """""""" @@ -38,7 +40,7 @@ Examples fix 1 all mdi/qm fix 1 all mdi/qm virial yes - fix 1 all mdi/qm add no every 100 elements 13 29 + fix 1 all mdi/qm add no every 100 elements C C H O Description """"""""""" @@ -57,12 +59,27 @@ The server code must support use of the `MDI Library `_ as explained below. +Typically, to use this fix, the input script should not define any +other classical force field components, e.g. a pair style, bond style, +etc. + These are example use cases for this fix, discussed further below: * perform an ab initio MD (AIMD) simulation with quantum forces * perform an energy minimization with quantum forces * perform a nudged elastic band (NEB) calculation with quantum forces -* perform a QM calculation for a series of independent systems which LAMMPS reads or generates +* perform a QM calculation for a series of independent systems which + LAMMPS reads or generates once +* run a classical MD simulation and calculate QM energy/forces once + every N steps on the current configuration + +More generally any command which calculates per-atom forces can instead +use quantum forces by defining this fix. Examples are the Monte Carlo +commands :doc:`fix gcmc ` and :doc:`fix atom/swap +`, as well as the :doc:`compute born/matrix +` command. The only requirement is that internally +the command invokes the post_force() method of fixes such as this one, +which will trigger the quantum calculation. The code coupling performed by this command is done via the `MDI Library `_. @@ -72,27 +89,32 @@ for MDI. See the :doc:`Howto mdi ` page for more information about how LAMMPS can operate as either an MDI driver or engine. -The examples/mdi directory contains input scripts using this fix in +The ``examples/mdi`` directory contains input scripts using this fix in the various use cases discussed below. In each case, two instances of -LAMMPS are used, once as an MDI driver, once as an MDI engine -(surrogate for a QM code). The examples/mdi/README file explains how -to launch two codes so that they communicate via the MDI library using -either MPI or sockets. Any QM code that supports MDI could be used in -place of LAMMPS acting as a QM surrogate. See the :doc:`Howto mdi -` page for a current list (March 2022) of such QM codes. +LAMMPS are used, once as an MDI driver, once as an MDI engine (surrogate +for a QM code). The ``examples/mdi/README`` file explains how to launch +two codes so that they communicate via the MDI library using either MPI +or sockets. Any QM code that supports MDI could be used in place of +LAMMPS acting as a QM surrogate. See the :doc:`Howto mdi ` +page for a current list (March 2022) of such QM codes. The +``examples/QUANTUM`` directory has examples for coupling LAMMPS to 3 QM +codes either via this fix or the :doc:`fix mdi/qmmm ` +command. -Note that an engine code can support MDI in either or both of two -modes. It can be used as a stand-alone code, launched at the same -time as LAMMPS. Or it can be used as a plugin library, which LAMMPS -loads. See the :doc:`mdi plugin ` command for how to trigger -LAMMPS to load a plugin library. The examples/mdi/README file -explains how to launch the two codes in either mode. +Note that an engine code can support MDI in either or both of two modes. +It can be used as a stand-alone code, launched at the same time as +LAMMPS. Or it can be used as a plugin library, which LAMMPS loads. See +the :doc:`mdi plugin ` command for how to trigger LAMMPS to load a +plugin library. The ``examples/mdi/README`` file and +``examples/QUANTUM/QM-code/README`` files explain how to launch the two +codes in either mode. ---------- -The *virial* keyword setting of yes or no determines whether -LAMMPS will request the QM code to also compute and return -a 6-element symmetric virial tensor for the system. +The *virial* keyword setting of yes or no determines whether LAMMPS +will request the QM code to also compute and return the QM +contribution to a stress tensor for the system which LAMMPS will +convert to a 6-element symmetric virial tensor. The *add* keyword setting of *yes* or *no* determines whether the energy and forces and virial returned by the QM code will be added to @@ -109,25 +131,27 @@ commands. See details below. The *every* keyword determines how often the QM code will be invoked during a dynamics run with the current LAMMPS simulation box and configuration of atoms. The QM code will be called once every -*Nevery* timesteps. +*Nevery* timesteps. By default *Nevery* = 1. The *connect* keyword determines whether this fix performs a one-time -connection to the QM code. The default is *yes*. The only time a -*no* is needed is if this command is used multiple times in an input -script. E.g. if it used inside a loop which also uses the :doc:`clear -` command to destroy the system (including any defined fixes). -See the examples/mdi/in.series.driver script as an example of this, -where LAMMPS is using the QM code to compute energy and forces for a -series of system configurations. In this use case *connect no* -is used along with the :doc:`mdi connect and exit ` command -to one-time initiate/terminate the connection outside the loop. +connection to the QM code. The default is *yes*. The only time a *no* +is needed is if this command is used multiple times in an input script +and the MDI coupling is between two stand-alone codes (not plugin mode). +E.g. if it used inside a loop which also uses the :doc:`clear ` +command to destroy the system (including this fix). See the +``examples/mdi/in.series.driver`` script as an example of this, where +LAMMPS is using the QM code to compute energy and forces for a series of +system configurations. In this use case *connect no* is used along with +the :doc:`mdi connect and exit ` command to one-time +initiate/terminate the connection outside the loop. The *elements* keyword allows specification of what element each -LAMMPS atom type corresponds to. This is specified by the atomic -number of the element, e.g. 13 for Al. An atomic number must be -specified for each of the ntypes LAMMPS atom types. Ntypes is -typically specified via the create_box command or in the data file -read by the read_data command. +LAMMPS atom type corresponds to. This is specified by the chemical +symbol of the element, e.g. C or Al or Si. A symbol must be specified +for each of the ntypes LAMMPS atom types. Multiple LAMMPS types can +represent the same element. Ntypes is typically specified via the +:doc:`create_box ` command or in the data file read by the +:doc:`read_data ` command. If this keyword is specified, then this fix will send the MDI ">ELEMENTS" command to the engine, to ensure the two codes are @@ -136,10 +160,18 @@ not specified, then this fix will send the MDI >TYPES command to the engine. This is fine if both the LAMMPS driver and the MDI engine are initialized so that the atom type values are consistent in both codes. +The *mc* keyword enables this fix to be used with a Monte Carlo (MC) +fix to calculate before/after quantum energies as part of the MC +accept/reject criterion. The :doc:`fix gcmc ` and :doc:`fix +atom/swap ` commands can be used in this manner. +Specify the ID of the MC fix following the *mc* keyword. This allows +the two fixes to coordinate when MC events are being calculated versus +MD timesteps between the MC events. + ---------- -The following 3 example use cases are illustrated in the examples/mdi -directory. See its README file for more details. +The following 3 example use cases are illustrated in the +``examples/mdi`` directory. See its README file for more details. (1) To run an ab initio MD (AIMD) dynamics simulation, or an energy minimization with QM forces, or a multi-replica NEB calculation, use @@ -248,29 +280,31 @@ invoked by the :doc:`minimize ` command. Restrictions """""""""""" -This command is part of the MDI package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package +This fix is part of the MDI package. It is only enabled if LAMMPS +was built with that package. See the :doc:`Build package ` page for more info. -The QM code does not currently compute and return per-atom energy or -per-atom virial contributions. So they will not show up as part of -the calculations performed by the :doc:`compute pe/atom -` or :doc:`compute stress/atom ` -commands. - To use LAMMPS as an MDI driver in conjunction with other MDI-enabled -codes (MD or QM codes), the :doc:`units ` command should be -used to specify *real* or *metal* units. This will ensure the correct -unit conversions between LAMMPS and MDI units. The other code will -also perform similar unit conversions into its preferred units. +codes (MD or QM codes), the :doc:`units ` command should be used +to specify *real* or *metal* units. This will ensure the correct unit +conversions between LAMMPS and MDI units. The other code will also +perform similar unit conversions into its preferred units. LAMMPS can also be used as an MDI driver in other unit choices it -supports, e.g. *lj*, but then no unit conversion is performed. +supports, e.g. *lj*, but then no unit conversion to MDI units is +performed. + +If this fix is used in conjunction with a QM code that does not support +periodic boundary conditions (more specifically, a QM code that does not +support the ``>CELL`` MDI command), the LAMMPS system must be fully +non-periodic. I.e. no dimension of the system can be periodic. Related commands """""""""""""""" -:doc:`mdi plugin `, :doc:`mdi engine ` +:doc:`mdi plugin `, +:doc:`mdi engine `, +:doc:`fix mdi/qmmm ` Default """"""" diff --git a/doc/src/fix_mdi_qmmm.rst b/doc/src/fix_mdi_qmmm.rst new file mode 100644 index 0000000000..1afce0f7e4 --- /dev/null +++ b/doc/src/fix_mdi_qmmm.rst @@ -0,0 +1,279 @@ +.. index:: fix mdi/qmmm + +fix mdi/qmmm command +==================== + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID mdi/qmmm mode keyword value(s) keyword value(s) ... + +* ID, group-ID are documented in :doc:`fix ` command +* mdi/qmmm = style name of this fix command +* mode = *direct* or *potential* +* zero or more keyword/value pairs may be appended +* keyword = *virial* or *add* or *every* or *connect* or *elements* + + .. parsed-literal:: + + *virial* args = *yes* or *no* + yes = request virial tensor from server code + no = do not request virial tensor from server code + *connect* args = *yes* or *no* + yes = perform a one-time connection to the MDI engine code + no = do not perform the connection operation + *elements* args = N_1 N_2 ... N_ntypes + N_1,N_2,...N_ntypes = chemical symbol for each of ntypes LAMMPS atom types + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 1 all mdi/qmmm direct + fix 1 all mdi/qmmm potential virial yes + fix 1 all mdi/qmmm potential virial yes elements 13 29 + +Description +""""""""""" + +.. versionadded:: 28Mar2023 + +This command enables LAMMPS to act as a client with another server code +to perform a coupled QM/MM (quantum-mechanics/molecular-mechanics) +simulation. LAMMPS will perform classical MD (molecular mechanics +or MM) for the (typically larger) MM portion of the system. A quantum +mechanics code will calculate quantum energy and forces for the QM +portion of the system. The two codes work together to calculate the +energy and forces due to the cross interactions between QM and MM atoms. +The QM server code must support use of the `MDI Library +`_ as +explained below. + +The partitioning of the system between QM and MM atoms is as follows. +Atoms in the specified group are QM atoms; the remaining atoms are MM +atoms. The input script should thus define this partitioning. +See additional information below about other requirements for an input +script to use this fix and perform a QM/MM simulation. + +The code coupling performed by this command is done via the `MDI +Library `_. +LAMMPS runs as an MDI driver (client), and sends MDI commands to an +external MDI engine code (server), in this case a QM code which has +support for MDI. See the :doc:`Howto mdi ` page for more +information about how LAMMPS can operate as either an MDI driver or +engine. + +The ``examples/QUANTUM`` directory has sub-directories with example +input scripts using this fix in tandem with different QM codes. The +README files in the sub-directories explain how to download and build +the various QM codes. They also explain how to launch LAMMPS and the QM +code so that they communicate via the MDI library using either MPI or +sockets. Any QM code that supports MDI could be used in addition to +those discussed in the sub-directories. See the :doc:`Howto mdi +` page for a current list (March 2022) of such QM codes. + +Note that an engine code can support MDI in either or both of two modes. +It can be used as a stand-alone code, launched at the same time as +LAMMPS. Or it can be used as a plugin library, which LAMMPS loads. See +the :doc:`mdi plugin ` command for how to trigger LAMMPS to load a +plugin library. The ``examples/QUANTUM`` sub-directory README files +explains how to launch the two codes in either mode. + +---------- + +The *mode* setting determines which QM/MM coupling algorithm is used. +LAMMPS currently supports *direct* and *potential* algorithms, based +on the *mode* setting. Both algorithms should give reasonably +accurate results, but some QM codes support only one of the two modes. +E.g. in the ``examples/QUANTUM`` directory, PySCF supports only *direct*, +NWChem supports only *potential*, and LATTE currently supports +neither, so it cannot be used for QM/MM simulations using this fix. + +The *direct* option passes the coordinates and charges of each MM atom +to the quantum code, in addition to the coordinates of each QM atom. +The quantum code returns forces on each QM atom as well as forces on +each MM atom. The latter is effectively the force on MM atoms due to +the QM atoms. + +The input script for performing a *direct* mode QM/MM simulation should +do the following: + +* delete all bonds (angles, dihedrals, etc) between QM atoms +* set the charge on each QM atom to zero +* define no bonds (angles, dihedrals, etc) which involve both QM and MM atoms +* define a force field (pair, bonds, angles, optional kspace) for the entire system + +The first two bullet can be performed using the :doc:`delete_bonds +` and :doc:`set ` commands. + +The third bullet is required to have a consistent model, but is not +checked by LAMMPS. + +The fourth bullet implies that non-bonded non-Coulombic interactions +(e.g. van der Waals) between QM/QM and QM/MM pairs of atoms are +computed by LAMMPS. + +See the ``examples/QUANTUM/PySCF/in.*`` files for examples of input +scripts for QM/MM simulations using the *direct* mode. + +The *potential* option passes the coordinates of each QM atom and a +Coulomb potential for each QM atom to the quantum code. The latter is +calculated by performing a Coulombics-only calculation for the entire +system, subtracting all QM/QM pairwise Coulombic terms, and dividing +the Coulomb energy on each QM atom by the charge of the QM atom. The +potential value represents the Coulombic influence of all the MM atoms +on each QM atom. + +The quantum code returns forces and charge on each QM atom. The new +charges on the QM atom are used to re-calculate the MM force field, +resulting in altered forces on the MM atoms. + +The input script for performing a *potential* mode QM/MM simulation +should do the following: + +* delete all bonds (angles, dihedrals, etc) between QM atoms +* define a hybrid pair style which includes a Coulomb-only pair sub-style +* define no bonds (angles, dihedrals, etc) which involve both QM and MM atoms +* define a force field (pair, bonds, angles, optional kspace) for the entire system + +The first operation can be performed using the :doc:`delete_bonds +` command. See the ``examples/QUANTUM/NWChem/in.*`` files +for examples of how to do this. + +The second operation is necessary so that this fix can calculate the +Coulomb potential for the QM atoms. + +The third bullet is required to have a consistent model, but is not +checked by LAMMPS. + +The fourth bullet implies that non-bonded non-Coulombic interactions +(e.g. van der Waals) between QM/QM and QM/MM pairs of atoms are computed +by LAMMPS. However, some QM codes do not want the MM code (LAMMPS) to +compute QM/QM van der Waals interactions. NWChem is an example. In +this case, the coefficients for those interactions need to be turned +off, which typically requires the atom types for the QM atoms be +different than those for the MM atoms. + +See the ``examples/QUANTUM/NWChem/in.*`` files for examples of input +scripts for QM/MM simulations using the *potential* mode. Those scripts +also illustrate how to turn off QM/QM van der Waals interactions. + +---------- + +The *virial* keyword setting of yes or no determines whether LAMMPS +will request the QM code to also compute and return the QM +contribution to a stress tensor for the system which LAMMPS will +convert to a 6-element symmetric virial tensor. + +The *connect* keyword determines whether this fix performs a one-time +connection to the QM code. The default is *yes*. The only time a +*no* is needed is if this command is used multiple times in an input +script. E.g. if it used inside a loop which also uses the :doc:`clear +` command to destroy the system (including this fix). As +example would be a script which loop over a series of independent QM/MM +simulations, e.g. each with their own data file. In this use case +*connect no* could be used along with the :doc:`mdi connect and exit +` command to one-time initiate/terminate the connection outside +the loop. + +The *elements* keyword allows specification of what element each +LAMMPS atom type corresponds to. This is specified by the chemical +symbol of the element, e.g. C or Al or Si. A symbol must be specified +for each of the ntypes LAMMPS atom types. Multiple LAMMPS types can +represent the same element. Ntypes is typically specified via the +:doc:`create_box ` command or in the data file read by the +:doc:`read_data ` command. + +If this keyword is specified, then this fix will send the MDI +">ELEMENTS" command to the engine, to insure the two codes are +consistent in their definition of atomic species. If this keyword is +not specified, then this fix will send the MDI >TYPES command to the +engine. This is fine if both the LAMMPS driver and the MDI engine are +initialized so that the atom type values are consistent in both codes. + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to :doc:`binary restart files +`. + +The :doc:`fix_modify ` *energy* option is supported by +this fix to add the potential energy computed by the QM code to the +global potential energy of the system as part of :doc:`thermodynamic +output `. The default setting for this fix is +:doc:`fix_modify energy yes `. + +The :doc:`fix_modify ` *virial* option is supported by +this fix to add the contribution computed by the QM code to the global +pressure of the system as part of :doc:`thermodynamic output +`. The default setting for this fix is :doc:`fix_modify +virial yes `. + +This fix computes a global scalar which can be accessed by various +:doc:`output commands `. The scalar is the energy +returned by the QM code. The scalar value calculated by this fix is +"extensive". + +This fix also computes a global vector with of length 6 which contains +the symmetric virial tensor values returned by the QM code. It can +likewise be accessed by various :doc:`output commands `. + +The ordering of values in the symmetric virial tensor is as follows: +vxx, vyy, vzz, vxy, vxz, vyz. The values will be in pressure +:doc:`units `. + +This fix also computes a peratom array with 3 columns which contains +the peratom forces returned by the QM code. It can likewise be +accessed by various :doc:`output commands `. Note that +for *direct* mode this will be quantum forces on both QM and MM atoms. +For *potential* mode it will only be quantum forces on QM atoms; the +forces for MM atoms will be zero. + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. + +The forces computed by the QM code are used during an energy +minimization, invoked by the :doc:`minimize ` command. + +.. note:: + + If you want the potential energy associated with the QM forces to + be included in the total potential energy of the system (the + quantity being minimized), you MUST not disable the + :doc:`fix_modify ` *energy* option for this fix. + + +Restrictions +"""""""""""" + +This command is part of the MDI package. It is only enabled if LAMMPS +was built with that package. See the :doc:`Build package +` page for more info. + +To use LAMMPS as an MDI driver in conjunction with other MDI-enabled +codes (MD or QM codes), the :doc:`units ` command should be used +to specify *real* or *metal* units. This will ensure the correct unit +conversions between LAMMPS and MDI units. The other code will also +perform similar unit conversions into its preferred units. + +If this fix is used in conjunction with a QM code that does not support +periodic boundary conditions (more specifically, a QM code that does not +support the ``>CELL`` MDI command), the LAMMPS system must be fully +non-periodic. I.e. no dimension of the system can be periodic. + +Related commands +"""""""""""""""" + +:doc:`mdi plugin `, +:doc:`mdi engine `, +:doc:`fix mdi/qm ` + +Default +""""""" + +The default for the optional keywords are virial = no and connect = yes. diff --git a/doc/src/fix_pimd.rst b/doc/src/fix_pimd.rst index 7116ce526b..22c064b60b 100644 --- a/doc/src/fix_pimd.rst +++ b/doc/src/fix_pimd.rst @@ -65,7 +65,7 @@ Examples Description """"""""""" -.. versionchanged:: TBD +.. versionchanged:: 28Mar2023 Fix pimd was renamed to fix *pimd/nvt* and fix *pimd/langevin* was added. diff --git a/doc/src/fix_precession_spin.rst b/doc/src/fix_precession_spin.rst index 36a10c8ce6..7440989d7a 100644 --- a/doc/src/fix_precession_spin.rst +++ b/doc/src/fix_precession_spin.rst @@ -103,15 +103,15 @@ possible easy axis for the magnetic spins in the defined group: H_{cubic} = -\sum_{{ i}=1}^{N} K_{1} \Big[ - \left(\vec{s}_{i} \cdot \vec{n_1} \right)^2 - \left(\vec{s}_{i} \cdot \vec{n_2} \right)^2 + - \left(\vec{s}_{i} \cdot \vec{n_2} \right)^2 - \left(\vec{s}_{i} \cdot \vec{n_3} \right)^2 + - \left(\vec{s}_{i} \cdot \vec{n_1} \right)^2 - \left(\vec{s}_{i} \cdot \vec{n_3} \right)^2 \Big] - +K_{2}^{(c)} \left(\vec{s}_{i} \cdot \vec{n_1} \right)^2 - \left(\vec{s}_{i} \cdot \vec{n_2} \right)^2 - \left(\vec{s}_{i} \cdot \vec{n_3} \right)^2 + \left(\vec{s}_{i} \cdot \vec{n}_1 \right)^2 + \left(\vec{s}_{i} \cdot \vec{n}_2 \right)^2 + + \left(\vec{s}_{i} \cdot \vec{n}_2 \right)^2 + \left(\vec{s}_{i} \cdot \vec{n}_3 \right)^2 + + \left(\vec{s}_{i} \cdot \vec{n}_1 \right)^2 + \left(\vec{s}_{i} \cdot \vec{n}_3 \right)^2 \Big] + +K_{2}^{(c)} \left(\vec{s}_{i} \cdot \vec{n}_1 \right)^2 + \left(\vec{s}_{i} \cdot \vec{n}_2 \right)^2 + \left(\vec{s}_{i} \cdot \vec{n}_3 \right)^2 with :math:`K_1` and :math:`K_{2c}` (in eV) the intensity coefficients and :math:`\vec{n}_1`, :math:`\vec{n}_2` and :math:`\vec{n}_3` diff --git a/doc/src/fix_press_berendsen.rst b/doc/src/fix_press_berendsen.rst index 6d92a00178..dee93c5b8b 100644 --- a/doc/src/fix_press_berendsen.rst +++ b/doc/src/fix_press_berendsen.rst @@ -61,7 +61,7 @@ unchanged and controlling the pressure of a surrounding fluid. atoms. This fix can be used in conjunction with thermostatting fixes to control the temperature, such as :doc:`fix nvt ` or :doc:`fix langevin ` or :doc:`fix temp/berendsen `. -See the :doc:`Howto baroostat ` page for a +See the :doc:`Howto barostat ` page for a discussion of different ways to perform barostatting. ---------- diff --git a/doc/src/fix_print.rst b/doc/src/fix_print.rst index 545283b4ef..938b40d1f9 100644 --- a/doc/src/fix_print.rst +++ b/doc/src/fix_print.rst @@ -44,6 +44,20 @@ one word. If it contains variables it must be enclosed in double quotes to ensure they are not evaluated when the input script line is read, but will instead be evaluated each time the string is printed. +.. versionadded:: TBD + + support for vector style variables + +See the :doc:`variable ` command for a description of +*equal* and *vector* style variables which are typically the most +useful ones to use with the print command. Equal- and vector-style +variables can calculate formulas involving mathematical operations, +atom properties, group properties, thermodynamic properties, global +values calculated by a :doc:`compute ` or :doc:`fix `, +or references to other :doc:`variables `. Vector-style +variables are printed in a bracketed, comma-separated format, +e.g. [1,2,3,4] or [12.5,2,4.6,10.1]. + .. note:: As discussed on the :doc:`Commands parse ` doc @@ -77,15 +91,6 @@ timesteps 10,20,30,100,200,300,1000,2000,etc: The specified group-ID is ignored by this fix. -See the :doc:`variable ` command for a description of -*equal* style variables which are the most useful ones to use with the -fix print command, since they are evaluated afresh each timestep that -the fix print line is output. Equal-style variables calculate -formulas involving mathematical operations, atom properties, group -properties, thermodynamic properties, global values calculated by a -:doc:`compute ` or :doc:`fix `, or references to other -:doc:`variables `. - If the *file* or *append* keyword is used, a filename is specified to which the output generated by this fix will be written. If *file* is used, then the filename is overwritten if it already exists. If diff --git a/doc/src/fix_reaxff_species.rst b/doc/src/fix_reaxff_species.rst index 383b8212f9..f57132f08b 100644 --- a/doc/src/fix_reaxff_species.rst +++ b/doc/src/fix_reaxff_species.rst @@ -148,7 +148,8 @@ formulae). The *specieslist* and *masslimit* keywords cannot both be used in the same *reaxff/species* fix. The *delete_rate_limit* keyword can enforce an upper limit on the overall rate of molecule deletion. The number of deletion occurrences is limited to Nlimit -within an interval of Nsteps timesteps. When using the +within an interval of Nsteps timesteps. Nlimit can be specified with +an equal-style :doc:`variable `. When using the *delete_rate_limit* keyword, no deletions are permitted to occur within the first Nsteps timesteps of the first run (after reading a either a data or restart file). diff --git a/doc/src/fix_saed_vtk.rst b/doc/src/fix_saed_vtk.rst index dd5db32966..cd3cad7c72 100644 --- a/doc/src/fix_saed_vtk.rst +++ b/doc/src/fix_saed_vtk.rst @@ -163,11 +163,17 @@ intensity outputs. Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options -are relevant to this fix. +This fix is part of the DIFFRACTION package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +No information about this fix is written to :doc:`binary restart files +`. None of the :doc:`fix_modify ` options are +relevant to this fix. No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. Restrictions """""""""""" diff --git a/doc/src/fix_wall.rst b/doc/src/fix_wall.rst index cdf3c16cef..42cd94978d 100644 --- a/doc/src/fix_wall.rst +++ b/doc/src/fix_wall.rst @@ -194,7 +194,7 @@ For style *wall/morse*, the energy E is given by a Morse potential: E = D_0 \left[ e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} \right] \qquad r < r_c -.. versionadded:: TBD +.. versionadded:: 28Mar2023 For style *wall/lepton*, the energy E is provided as an Lepton expression string using "r" as the distance variable. The `Lepton @@ -209,13 +209,13 @@ it as a single keyword. Optionally, the expression may use "rc" to refer to the cutoff distance for the given wall. Further constants in the expression can be defined -in the same string as additional expressions separated by semi-colons. +in the same string as additional expressions separated by semicolons. The expression "k*(r-rc)^2;k=100.0" represents a repulsive-only harmonic spring as in fix *wall/harmonic* with a force constant *K* (same as :math:`\epsilon` above) of 100 energy units. More details on the Lepton expression strings are given below. -.. versionadded:: TBD +.. versionadded:: 28Mar2023 For style *wall/table*, the energy E and forces are determined from interpolation tables listed in one or more files as a function of diff --git a/doc/src/fix_wall_gran.rst b/doc/src/fix_wall_gran.rst index 0006e1750b..27d19d60b5 100644 --- a/doc/src/fix_wall_gran.rst +++ b/doc/src/fix_wall_gran.rst @@ -1,8 +1,11 @@ .. index:: fix wall/gran +.. index:: fix wall/gran/kk fix wall/gran command ===================== +Accelerator Variants: *wall/gran/kk* + Syntax """""" @@ -71,9 +74,9 @@ Examples fix 1 all wall/gran hooke 200000.0 NULL 50.0 NULL 0.5 0 xplane -10.0 10.0 fix 1 all wall/gran hooke/history 200000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 NULL fix 2 all wall/gran hooke 100000.0 20000.0 50.0 30.0 0.5 1 zcylinder 15.0 wiggle z 3.0 2.0 - fix 3 all wall/gran/region granular hooke 1000.0 50.0 tangential linear_nohistory 1.0 0.4 damping velocity region myBox - fix 4 all wall/gran/region granular jkr 1e5 1500.0 0.3 10.0 tangential mindlin NULL 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall region myCone - fix 5 all wall/gran/region granular dmt 1e5 0.2 0.3 10.0 tangential mindlin NULL 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall damping tsuji heat 10 region myCone temperature 1.0 + fix 3 all wall/gran granular hooke 1000.0 50.0 tangential linear_nohistory 1.0 0.4 damping velocity region myBox + fix 4 all wall/gran granular jkr 1e5 1500.0 0.3 10.0 tangential mindlin NULL 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall region myCone + fix 5 all wall/gran granular dmt 1e5 0.2 0.3 10.0 tangential mindlin NULL 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall damping tsuji heat 10 region myCone temperature 1.0 fix 6 all wall/gran hooke 200000.0 NULL 50.0 NULL 0.5 0 xplane -10.0 10.0 contacts Description @@ -120,18 +123,17 @@ material. .. note:: As discussed on the page for :doc:`pair_style gran/\* `, - versions of LAMMPS before 9Jan09 used a - different equation for Hertzian interactions. This means Hertizian - wall/particle interactions have also changed. They now include a - sqrt(radius) term which was not present before. Also the previous - versions used Kn and Kt from the pairwise interaction and hardwired - dampflag to 1, rather than letting them be specified directly. This - means you can set the values of the wall/particle coefficients - appropriately in the current code to reproduce the results of a - previous Hertzian monodisperse calculation. For example, for the - common case of a monodisperse system with particles of diameter 1, Kn, - Kt, gamma_n, and gamma_s should be set sqrt(2.0) larger than they were - previously. + versions of LAMMPS before 9Jan09 used a different equation for + Hertzian interactions. This means Hertizian wall/particle + interactions have also changed. They now include a sqrt(radius) term + which was not present before. Also the previous versions used Kn and + Kt from the pairwise interaction and hardwired dampflag to 1, rather + than letting them be specified directly. This means you can set the + values of the wall/particle coefficients appropriately in the current + code to reproduce the results of a previous Hertzian monodisperse + calculation. For example, for the common case of a monodisperse + system with particles of diameter 1, Kn, Kt, gamma_n, and gamma_s + should be set sqrt(2.0) larger than they were previously. The effective mass *m_eff* in the formulas listed on the :doc:`pair_style granular ` page is the mass of the particle for particle/wall interactions (mass of wall is infinite). If the @@ -190,6 +192,12 @@ conduction model defined in :doc:`pair_style granular `, heat flow, and :doc:`fix heat/flow ` to integrate heat flow. +---------- + +.. include:: accel_styles.rst + +---------- + Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" diff --git a/doc/src/improper_amoeba.rst b/doc/src/improper_amoeba.rst index 9b8260b853..18c7f11080 100644 --- a/doc/src/improper_amoeba.rst +++ b/doc/src/improper_amoeba.rst @@ -1,7 +1,7 @@ .. index:: improper_style amoeba -improper_style harmonic command -=============================== +improper_style amoeba command +============================= Syntax """""" diff --git a/doc/src/kspace_modify.rst b/doc/src/kspace_modify.rst index 2d3921e281..351e387c0f 100644 --- a/doc/src/kspace_modify.rst +++ b/doc/src/kspace_modify.rst @@ -142,7 +142,8 @@ the code will stop with an error message. When this option is set to For a typical application, using the automatic parameter generation will provide simulations that are either inaccurate or slow. Using this option is thus not recommended. For guidelines on how to obtain good -parameters, see the :doc:`How-To ` discussion. +parameters, see the :doc:`long-range dispersion howto ` +discussion. ---------- diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst index 2f7fc65852..cdb5e432cc 100644 --- a/doc/src/mdi.rst +++ b/doc/src/mdi.rst @@ -17,7 +17,7 @@ Syntax *engine* args = zero or more keyword/args pairs keywords = *elements* *elements* args = N_1 N_2 ... N_ntypes - N_1,N_2,...N_ntypes = atomic number for each of ntypes LAMMPS atom types + N_1,N_2,...N_ntypes = chemical symbol for each of ntypes LAMMPS atom types *plugin* args = name keyword value keyword value ... name = name of plugin library (e.g., *lammps* means a liblammps.so library will be loaded) keyword/value pairs in any order, some are required, some are optional @@ -35,7 +35,7 @@ Examples .. code-block:: LAMMPS mdi engine - mdi engine elements 13 29 + mdi engine elements Al Cu mdi plugin lammps mdi "-role ENGINE -name lammps -method LINK" & infile in.aimd.engine extra "-log log.aimd.engine.plugin" & command "run 5" @@ -173,13 +173,16 @@ commands, which are described further below. atom type values are consistent in both codes, then the >TYPES command can be used. If not, the optional *elements* keyword can be used to specify what element each LAMMPS atom type corresponds - to. This is specified by the atomic number of the element (e.g., 13 - for Al). An atomic number must be specified for each of the ntypes - LAMMPS atom types. Ntypes is typically specified via the - create_box command or in the data file read by the read_data - command. In this has been done, the MDI driver can send an - >ELEMENTS command to the LAMMPS driver with the atomic number of - each atom. + to. This is specified by the chemical symbol of the element, + e.g. C or Al or Si. A symbol must be specified for each of the + ntypes LAMMPS atom types. Each LAMMPS type must map to a unique + element; two or more types cannot map to the same element. Ntypes + is typically specified via the :doc:`create_box ` + command or in the data file read by the :doc:`read_data + ` command. Once this has been done, the MDI driver can + send an >ELEMENTS command to the LAMMPS driver with the atomic + number of each atom and the LAMMPS engine will be able to map it to + a LAMMPS atom type. The MD and OPTG commands perform an entire MD simulation or energy minimization (to convergence) with no communication from the driver diff --git a/doc/src/neighbor.rst b/doc/src/neighbor.rst index 663170ef47..9dcdd1daf2 100644 --- a/doc/src/neighbor.rst +++ b/doc/src/neighbor.rst @@ -59,9 +59,21 @@ long cutoff, but other type pairs have a much shorter cutoff. The sized particles, where "size" may mean the physical size of the particle or its cutoff distance for interacting with other particles. Different sets of bins are then used to construct the neighbor lists as as further -described by Shire, Hanley, and Stratford :ref:`(Shire) `. -This imposes some extra setup overhead, but the searches themselves may -be much faster. By default, each atom type defines a separate collection +described by Shire, Hanley, and Stratford :ref:`(Shire) ` +and Monti et al. :ref:`(Monti) `. This imposes some extra +setup overhead, but the searches themselves may be much faster. + +For instance in a dense binary system in d-dimensions with a ratio of the size +of the largest to smallest collection bin :math:`\lambda`, the computational +costs of building a default neighbor list grows as :math:`\lambda^{2d}` while +the costs for *multi* grows as :math:`\lambda^d`, equivalent to the cost +of force evaluations, as argued in Monti et al. :ref:`(Monti) `. +In other words, the neighboring costs of *multi* are expected to scale the +same as force calculations, such that its relative cost is independent of +the particle size ratio. This is not the case for the default style which +becomes substantially more expensive with increasing size ratios. + +By default in *multi*, each atom type defines a separate collection of particles. For systems where two or more atom types have the same size (either physical size or cutoff distance), the definition of collections can be customized, which can result in less overhead and @@ -75,8 +87,11 @@ An alternate style, *multi/old*, sets the bin size to 1/2 of the shortest cutoff distance and multiple sets of bins are defined to search over for different atom types. This algorithm used to be the default *multi* algorithm in LAMMPS but was found to be significantly slower than the new -approach. For now we are keeping the old option in case there are use cases -where multi/old outperforms the new multi style. +approach. For the dense binary system, computational costs still grew as +:math:`\lambda^{2d}` at large enough :math:`\lambda`. This is equivalent +to the default style, albeit with a smaller prefactor. For now we are +keeping the old option in case there are use cases where multi/old +outperforms the new multi style. .. note:: @@ -118,6 +133,10 @@ Default ---------- -.. _bytype-Shire: +.. _multi-Shire: -**(Shire)** Shire, Hanley and Stratford, Comp Part Mech, (2020). +**(Shire)** Shire, Hanley and Stratford, Comp. Part. Mech., (2020). + +.. _multi-Monti: + +**(Monti)** Monti, Clemmer, Srivastava, Silbert, Grest, and Lechman, Phys. Rev. E, (2022). diff --git a/doc/src/package.rst b/doc/src/package.rst index 76bf20a97f..6d425b63dd 100644 --- a/doc/src/package.rst +++ b/doc/src/package.rst @@ -71,7 +71,7 @@ Syntax *no_affinity* values = none *kokkos* args = keyword value ... zero or more keyword/value pairs may be appended - keywords = *neigh* or *neigh/qeq* or *neigh/thread* or *neigh/transpose* or *newton* or *binsize* or *comm* or *comm/exchange* or *comm/forward* or *comm/pair/forward* or *comm/fix/forward* or *comm/reverse* or *comm/pair/reverse* or *gpu/aware* or *pair/only* + keywords = *neigh* or *neigh/qeq* or *neigh/thread* or *neigh/transpose* or *newton* or *binsize* or *comm* or *comm/exchange* or *comm/forward* or *comm/pair/forward* or *comm/fix/forward* or *comm/reverse* or *comm/pair/reverse* or *sort* or *gpu/aware* or *pair/only* *neigh* value = *full* or *half* full = full neighbor list half = half neighbor list built in thread-safe manner @@ -102,6 +102,9 @@ Syntax *comm/pair/reverse* value = *no* or *device* *no* = perform communication pack/unpack in non-KOKKOS mode *device* = perform pack/unpack on device (e.g. on GPU) + *sort* value = *no* or *device* + *no* = perform atom sorting in non-KOKKOS mode + *device* = perform atom sorting on device (e.g. on GPU) *gpu/aware* = *off* or *on* *off* = do not use GPU-aware MPI *on* = use GPU-aware MPI (default) @@ -554,6 +557,17 @@ pack/unpack communicated data. When running small systems on a GPU, performing the exchange pack/unpack on the host CPU can give speedup since it reduces the number of CUDA kernel launches. +The *sort* keyword determines whether the host or device performs atom +sorting, see the :doc:`atom_modify sort ` command. The +value options for the *sort* keyword are *no* or *device* similar to the +*comm* keywords above. If a value of *host* is used it will be +automatically be changed to *no* since the *sort* keyword does not +support *host* mode. The value of *no* will also always be used when +running on the CPU, i.e. setting the value to *device* will have no +effect if the simulation is running on the CPU. Not all fix styles with +extra atom data support *device* mode and in that case a warning will be +given and atom sorting will run in *no* mode instead. + The *gpu/aware* keyword chooses whether GPU-aware MPI will be used. When this keyword is set to *on*, buffers in GPU memory are passed directly through MPI send/receive calls. This reduces overhead of first copying @@ -705,12 +719,12 @@ script or via the "-pk intel" :doc:`command-line switch `. For the KOKKOS package, the option defaults for GPUs are neigh = full, neigh/qeq = full, newton = off, binsize for GPUs = 2x LAMMPS default -value, comm = device, neigh/transpose = off, gpu/aware = on. When -LAMMPS can safely detect that GPU-aware MPI is not available, the -default value of gpu/aware becomes "off". For CPUs or Xeon Phis, the -option defaults are neigh = half, neigh/qeq = half, newton = on, -binsize = 0.0, and comm = no. The option neigh/thread = on when there -are 16K atoms or less on an MPI rank, otherwise it is "off". These +value, comm = device, sort = device, neigh/transpose = off, gpu/aware = +on. When LAMMPS can safely detect that GPU-aware MPI is not available, +the default value of gpu/aware becomes "off". For CPUs or Xeon Phis, the +option defaults are neigh = half, neigh/qeq = half, newton = on, binsize += 0.0, comm = no, and sort = no. The option neigh/thread = on when +there are 16K atoms or less on an MPI rank, otherwise it is "off". These settings are made automatically by the required "-k on" :doc:`command-line switch `. You can change them by using the package kokkos command in your input script or via the :doc:`-pk diff --git a/doc/src/pair_amoeba.rst b/doc/src/pair_amoeba.rst index a7f19ba91e..c369ee5e42 100644 --- a/doc/src/pair_amoeba.rst +++ b/doc/src/pair_amoeba.rst @@ -94,22 +94,22 @@ The formulas for the AMOEBA energy terms are: .. math:: - U_{hal} = \epsilon_{ij} \left( \frac{1.07}{\rho_{ij} + 0.07} \right)^7 \left( \frac{1.12}{\rho_{ij}^7 + 0.12} - 2 \right) - U_{multipole} = \vec{M_i}\bold{T_{ij}}\vec{M_j} - \vec{M} = \left( q, \vec{\mu_{perm}}, \bold{\Theta} \right) - U_{polar} = \frac{1}{2}\vec{\mu_i}^{ind} \vec{E_i}^{perm} + U_{hal} = & \epsilon_{ij} \left( \frac{1.07}{\rho_{ij} + 0.07} \right)^7 \left( \frac{1.12}{\rho_{ij}^7 + 0.12} - 2 \right) \\ + U_{multipole} = & \vec{M}_i\boldsymbol{T_{ij}}\vec{M}_j, \quad \mbox{with} \quad + \vec{M} = \left(q, \vec{\mu}_{perm}, \boldsymbol{\Theta} \right) \\ + U_{polar} = & \frac{1}{2}\vec{\mu}_i^{ind} \vec{E}_i^{perm} The formulas for the HIPPO energy terms are: .. math:: - U_{multipole} = Z_i \frac{1}{r_{ij}} Z_j + Z_i T_{ij}^{damp} \vec{M_j} + Z_j T_{ji}^{damp} \vec{M_i} + \vec{M_i} T_{ij}^{damp} \vec{M_j} - \vec{M} = \left( Q, \vec{\mu_{perm}}, \bold{\Theta} \right) - U_{polar} = \frac{1}{2}\vec{\mu_i}^{ind} \vec{E_i}^{perm} - U_{qxfer} = \epsilon_i e^{-\eta_j r_{ij}} + \epsilon_j e^{-\eta_i r_{ij}} - U_{repulsion} = \frac{K_i K_j}{r_{ij}} S^2 - S^2 = \left( \int{\phi_i \phi_j} dv \right)^2 = \vec{M_i}\bold{T_{ij}^{repulsion}}\vec{M_j} - U_{dispersion} = -\frac{C_6^iC_6^j}{r_{ij}^6} \left( f_{damp}^{dispersion} \right)_{ij}^2 + U_{multipole} = & Z_i \frac{1}{r_{ij}} Z_j + Z_i T_{ij}^{damp} \vec{M}_j + Z_j T_{ji}^{damp} \vec{M}_i + \vec{M}_i T_{ij}^{damp} \vec{M}_j, \quad \mbox{with} \quad + \vec{M} = \left(q, \vec{\mu}_{perm}, \boldsymbol{\Theta} \right) \\ + U_{polar} = & \frac{1}{2}\vec{\mu}_i^{ind} \vec{E}_i^{perm} \\ + U_{qxfer} = & \epsilon_i e^{-\eta_j r_{ij}} + \epsilon_j e^{-\eta_i r_{ij}} \\ + U_{repulsion} = & \frac{K_i K_j}{r_{ij}} S^2 + S^2 = \left( \int{\phi_i \phi_j} dv \right)^2 = \vec{M}_i\boldsymbol{T_{ij}^{repulsion}}\vec{M}_j \\ + U_{dispersion} = & -\frac{C_6^iC_6^j}{r_{ij}^6} \left( f_{damp}^{dispersion} \right)_{ij}^2 .. note:: diff --git a/doc/src/pair_born_gauss.rst b/doc/src/pair_born_gauss.rst new file mode 100644 index 0000000000..97f0042ee7 --- /dev/null +++ b/doc/src/pair_born_gauss.rst @@ -0,0 +1,103 @@ +.. index:: pair_style born/gauss + +pair_style born/gauss command +============================= + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style born/gauss cutoff + +* born/gauss = name of the pair style +* cutoff = global cutoff (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style born/gauss 10.0 + pair_coeff 1 1 1 1 8.2464e13 12.48 0.042644277 0.44 3.56 + +Description +""""""""""" + +.. versionadded:: 28Mar2023 + +Pair style *born/gauss* computes pairwise interactions from a combination of a Born-Mayer +repulsive term and a Gaussian attractive term according to :ref:`(Bomont) `: + +.. math:: + + E = A_0 \exp \left( -\alpha r \right) - A_1 \exp\left[ -\beta \left(r - r_0 \right)^2 \right] + \qquad r < r_c + +:math:`r_c` is the cutoff. + +The following coefficients must be defined for each pair of atoms +types via the :doc:`pair_coeff ` command as in the examples +above, or in the data file or restart files read by the +:doc:`read_data ` or :doc:`read_restart ` +commands: + +* :math:`A_0` (energy units) +* :math:`\alpha` (1/distance units) +* :math:`A_1` (energy units) +* :math:`\beta` (1/(distance units)^2) +* :math:`r_0` (distance units) +* cutoff (distance units) + +The last coefficient is optional. If not specified, the global cutoff is used. + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +This pair style does not support mixing. Thus, coefficients for all I,J +pairs must be specified explicitly. + +This pair style supports the :doc:`pair_modify ` shift +option for the energy of the pair interaction. + +The :doc:`pair_modify ` table options are not relevant for +this pair style. + +This pair style does not support the :doc:`pair_modify ` +tail option for adding long-range tail corrections to energy and +pressure. + +This pair style writes its information to :doc:`binary restart files +`, so pair_style and pair_coeff commands do not need to be +specified in an input script that reads a restart file. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. + +---------- + +Restrictions +"""""""""""" + +This pair style is only enabled if LAMMPS was built with the EXTRA-PAIR +package. See the :doc:`Build package ` page for more +info. + +Related commands +"""""""""""""""" + +:doc:`pair_coeff `, :doc:`pair_style born ` + +Default +""""""" + +none + +-------------- + +.. _Bomont: + +**(Bomont)** Bomont, Bretonnet, J. Chem. Phys. 124, 054504 (2006) diff --git a/doc/src/pair_colloid.rst b/doc/src/pair_colloid.rst index 1e75ae1c78..26e7fa7da4 100644 --- a/doc/src/pair_colloid.rst +++ b/doc/src/pair_colloid.rst @@ -93,7 +93,7 @@ with :math:`A_{ss}` set appropriately, which results from letting both particle sizes go to zero. When used in combination with :doc:`pair_style yukawa/colloid -`, the two terms become the so-called DLVO potential, +`, the two terms become the so-called DLVO potential, which combines electrostatic repulsion and van der Waals attraction. The following coefficients must be defined for each pair of atoms diff --git a/doc/src/pair_dipole.rst b/doc/src/pair_dipole.rst index 10d0061948..bea80bfc45 100644 --- a/doc/src/pair_dipole.rst +++ b/doc/src/pair_dipole.rst @@ -96,29 +96,29 @@ force (F), and torque (T) between particles I and J. \left(\frac{\sigma}{r}\right)^6 \right] \\ E_{qq} = & \frac{q_i q_j}{r} \\ E_{qp} = & \frac{q}{r^3} (p \bullet \vec{r}) \\ - E_{pp} = & \frac{1}{r^3} (\vec{p_i} \bullet \vec{p_j}) - - \frac{3}{r^5} (\vec{p_i} \bullet \vec{r}) (\vec{p_j} \bullet \vec{r}) \\ + E_{pp} = & \frac{1}{r^3} (\vec{p}_i \bullet \vec{p}_j) - + \frac{3}{r^5} (\vec{p}_i \bullet \vec{r}) (\vec{p}_j \bullet \vec{r}) \\ & \\ F_{qq} = & \frac{q_i q_j}{r^3} \vec{r} \\ F_{qp} = & -\frac{q}{r^3} \vec{p} + \frac{3q}{r^5} (\vec{p} \bullet \vec{r}) \vec{r} \\ - F_{pp} = & \frac{3}{r^5} (\vec{p_i} \bullet \vec{p_j}) \vec{r} - - \frac{15}{r^7} (\vec{p_i} \bullet \vec{r}) - (\vec{p_j} \bullet \vec{r}) \vec{r} + - \frac{3}{r^5} \left[ (\vec{p_j} \bullet \vec{r}) \vec{p_i} + - (\vec{p_i} \bullet \vec{r}) \vec{p_j} \right] \\ + F_{pp} = & \frac{3}{r^5} (\vec{p}_i \bullet \vec{p}_j) \vec{r} - + \frac{15}{r^7} (\vec{p}_i \bullet \vec{r}) + (\vec{p}_j \bullet \vec{r}) \vec{r} + + \frac{3}{r^5} \left[ (\vec{p}_j \bullet \vec{r}) \vec{p}_i + + (\vec{p}_i \bullet \vec{r}) \vec{p}_j \right] \\ & \\ - T_{pq} = T_{ij} = & \frac{q_j}{r^3} (\vec{p_i} \times \vec{r}) \\ - T_{qp} = T_{ji} = & - \frac{q_i}{r^3} (\vec{p_j} \times \vec{r}) \\ - T_{pp} = T_{ij} = & -\frac{1}{r^3} (\vec{p_i} \times \vec{p_j}) + - \frac{3}{r^5} (\vec{p_j} \bullet \vec{r}) - (\vec{p_i} \times \vec{r}) \\ - T_{pp} = T_{ji} = & -\frac{1}{r^3} (\vec{p_j} \times \vec{p_i}) + - \frac{3}{r^5} (\vec{p_i} \bullet \vec{r}) - (\vec{p_j} \times \vec{r}) + T_{pq} = T_{ij} = & \frac{q_j}{r^3} (\vec{p}_i \times \vec{r}) \\ + T_{qp} = T_{ji} = & - \frac{q_i}{r^3} (\vec{p}_j \times \vec{r}) \\ + T_{pp} = T_{ij} = & -\frac{1}{r^3} (\vec{p}_i \times \vec{p}_j) + + \frac{3}{r^5} (\vec{p}_j \bullet \vec{r}) + (\vec{p}_i \times \vec{r}) \\ + T_{pp} = T_{ji} = & -\frac{1}{r^3} (\vec{p}_j \times \vec{p}_i) + + \frac{3}{r^5} (\vec{p}_i \bullet \vec{r}) + (\vec{p}_j \times \vec{r}) where :math:`q_i` and :math:`q_j` are the charges on the two -particles, :math:`\vec{p_i}` and :math:`\vec{p_j}` are the dipole +particles, :math:`\vec{p}_i` and :math:`\vec{p}_j` are the dipole moment vectors of the two particles, r is their separation distance, and the vector r = Ri - Rj is the separation vector between the two particles. Note that Eqq and Fqq are simply Coulombic energy and @@ -163,8 +163,8 @@ energy (E), force (F), and torque (T) between particles I and J: 2\left(\frac{r}{r_c}\right)^{\!3}\right] (\vec{p}\bullet\vec{r}) \\ E_{pp} = & \left[1-4\left(\frac{r}{r_c}\right)^{\!3} + 3\left(\frac{r}{r_c}\right)^{\!4}\right]\left[\frac{1}{r^3} - (\vec{p_i} \bullet \vec{p_j}) - \frac{3}{r^5} - (\vec{p_i} \bullet \vec{r}) (\vec{p_j} \bullet \vec{r})\right] \\ + (\vec{p}_i \bullet \vec{p}_j) - \frac{3}{r^5} + (\vec{p}_i \bullet \vec{r}) (\vec{p}_j \bullet \vec{r})\right] \\ & \\ F_{LJ} = & \left\{\left[48\epsilon \left(\frac{\sigma}{r}\right)^{\!12} - @@ -182,37 +182,37 @@ energy (E), force (F), and torque (T) between particles I and J: \frac{q}{r^3}\left[1-3\left(\frac{r}{r_c}\right)^{\!2} + 2\left(\frac{r}{r_c}\right)^{\!3}\right] \vec{p} \\ F_{pp} = &\frac{3}{r^5}\Bigg\{\left[1-\left(\frac{r}{r_c}\right)^{\!4}\right] - \left[(\vec{p_i}\bullet\vec{p_j}) - \frac{3}{r^2} (\vec{p_i}\bullet\vec{r}) - (\vec{p_j} \bullet \vec{r})\right] \vec{r} + \\ + \left[(\vec{p}_i\bullet\vec{p}_j) - \frac{3}{r^2} (\vec{p}_i\bullet\vec{r}) + (\vec{p}_j \bullet \vec{r})\right] \vec{r} + \\ & \left[1 - 4\left(\frac{r}{r_c}\right)^{\!3}+3\left(\frac{r}{r_c}\right)^{\!4}\right] - \left[ (\vec{p_j} \bullet \vec{r}) \vec{p_i} + (\vec{p_i} \bullet \vec{r}) - \vec{p_j} -\frac{2}{r^2} (\vec{p_i} \bullet \vec{r}) - (\vec{p_j} \bullet \vec{r})\vec{r}\right] \Bigg\} + \left[ (\vec{p}_j \bullet \vec{r}) \vec{p}_i + (\vec{p}_i \bullet \vec{r}) + \vec{p}_j -\frac{2}{r^2} (\vec{p}_i \bullet \vec{r}) + (\vec{p}_j \bullet \vec{r})\vec{r}\right] \Bigg\} .. math:: T_{pq} = T_{ij} = & \frac{q_j}{r^3} \left[ 1 - 3\left(\frac{r}{r_c}\right)^{\!2} + - 2\left(\frac{r}{r_c}\right)^{\!3}\right] (\vec{p_i}\times\vec{r}) \\ + 2\left(\frac{r}{r_c}\right)^{\!3}\right] (\vec{p}_i\times\vec{r}) \\ T_{qp} = T_{ji} = & - \frac{q_i}{r^3} \left[ 1 - 3\left(\frac{r}{r_c}\right)^{\!2} + - 2\left(\frac{r}{r_c}\right)^{\!3} \right] (\vec{p_j}\times\vec{r}) \\ + 2\left(\frac{r}{r_c}\right)^{\!3} \right] (\vec{p}_j\times\vec{r}) \\ T_{pp} = T_{ij} = & -\frac{1}{r^3}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} + - e3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p_i} \times \vec{p_j}) + \\ + e3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p}_i \times \vec{p}_j) + \\ & \frac{3}{r^5}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} + - 3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p_j}\bullet\vec{r}) - (\vec{p_i} \times \vec{r}) \\ + 3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p}_j\bullet\vec{r}) + (\vec{p}_i \times \vec{r}) \\ T_{pp} = T_{ji} = & -\frac{1}{r^3}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} + - 3\left(\frac{r}{r_c}\right)^{\!4}\right](\vec{p_j} \times \vec{p_i}) + \\ + 3\left(\frac{r}{r_c}\right)^{\!4}\right](\vec{p}_j \times \vec{p}_i) + \\ & \frac{3}{r^5}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} + - 3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p_i} \bullet \vec{r}) - (\vec{p_j} \times \vec{r}) + 3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p}_i \bullet \vec{r}) + (\vec{p}_j \times \vec{r}) where :math:`\epsilon` and :math:`\sigma` are the standard LJ parameters, :math:`r_c` is the cutoff, :math:`q_i` and :math:`q_j` are -the charges on the two particles, :math:`\vec{p_i}` and -:math:`\vec{p_j}` are the dipole moment vectors of the two particles, +the charges on the two particles, :math:`\vec{p}_i` and +:math:`\vec{p}_j` are the dipole moment vectors of the two particles, r is their separation distance, and the vector r = Ri - Rj is the separation vector between the two particles. Note that Eqq and Fqq are simply Coulombic energy and force, Fij = -Fji as symmetric forces, diff --git a/doc/src/pair_dpd.rst b/doc/src/pair_dpd.rst index aef085ca6e..4c8deab152 100644 --- a/doc/src/pair_dpd.rst +++ b/doc/src/pair_dpd.rst @@ -26,8 +26,8 @@ Syntax pair_style dpd T cutoff seed pair_style dpd/tstat Tstart Tstop cutoff seed -* T = temperature (temperature units) -* Tstart,Tstop = desired temperature at start/end of run (temperature units) +* T = temperature (temperature units) (dpd only) +* Tstart,Tstop = desired temperature at start/end of run (temperature units) (dpd/tstat only) * cutoff = global cutoff for DPD interactions (distance units) * seed = random # seed (positive integer) @@ -40,9 +40,9 @@ Examples pair_coeff * * 3.0 1.0 pair_coeff 1 1 3.0 1.0 1.0 - pair_style dpd/tstat 1.0 1.0 2.5 34387 - pair_coeff * * 1.0 - pair_coeff 1 1 1.0 1.0 + pair_style hybrid/overlay lj/cut 2.5 dpd/tstat 1.0 1.0 2.5 34387 + pair_coeff * * lj/cut 1.0 1.0 + pair_coeff * * dpd/tstat 1.0 Description """"""""""" @@ -53,7 +53,7 @@ Style *dpd* computes a force field for dissipative particle dynamics Style *dpd/tstat* invokes a DPD thermostat on pairwise interactions, which is equivalent to the non-conservative portion of the DPD force field. This pairwise thermostat can be used in conjunction with any -:doc:`pair style `, and in leiu of per-particle thermostats +:doc:`pair style `, and instead of per-particle thermostats like :doc:`fix langevin ` or ensemble thermostats like Nose Hoover as implemented by :doc:`fix nvt `. To use *dpd/tstat* as a thermostat for another pair style, use the @@ -68,13 +68,13 @@ of 3 terms \vec{f} = & (F^C + F^D + F^R) \hat{r_{ij}} \qquad \qquad r < r_c \\ F^C = & A w(r) \\ - F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v_{ij}}) \\ + F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v}_{ij}) \\ F^R = & \sigma w(r) \alpha (\Delta t)^{-1/2} \\ w(r) = & 1 - \frac{r}{r_c} where :math:`F^C` is a conservative force, :math:`F^D` is a dissipative force, and :math:`F^R` is a random force. :math:`\hat{r_{ij}}` is a -unit vector in the direction :math:`r_i - r_j`, :math:`\vec{v_{ij}}` is +unit vector in the direction :math:`r_i - r_j`, :math:`\vec{v}_{ij}` is the vector difference in velocities of the two atoms :math:`\vec{v}_i - \vec{v}_j`, :math:`\alpha` is a Gaussian random number with zero mean and unit variance, *dt* is the timestep size, and :math:`w(r)` is a @@ -105,14 +105,18 @@ commands: * :math:`\gamma` (force/velocity units) * cutoff (distance units) -The last coefficient is optional. If not specified, the global DPD +The cutoff coefficient is optional. If not specified, the global DPD cutoff is used. Note that sigma is set equal to sqrt(2 T gamma), where T is the temperature set by the :doc:`pair_style ` command so it does not need to be specified. For style *dpd/tstat*, the coefficients defined for each pair of -atoms types via the :doc:`pair_coeff ` command is the same, -except that A is not included. +atoms types via the :doc:`pair_coeff ` command are: + +* :math:`\gamma` (force/velocity units) +* cutoff (distance units) + +The cutoff coefficient is optional. The GPU-accelerated versions of these styles are implemented based on the work of :ref:`(Afshar) ` and :ref:`(Phillips) `. @@ -135,6 +139,12 @@ the work of :ref:`(Afshar) ` and :ref:`(Phillips) `. numbers are applied and thus the individual forces and therefore also the virial/pressure. +.. note:: + + For more consistent time integration and force computation you may + consider using :doc:`fix mvv/dpd ` instead of :doc:`fix + nve `. + ---------- .. include:: accel_styles.rst @@ -206,7 +216,9 @@ command for more details. Related commands """""""""""""""" -:doc:`pair_coeff `, :doc:`fix nvt `, :doc:`fix langevin `, :doc:`pair_style srp ` +:doc:`pair_style dpd/ext `, :doc:`pair_coeff `, +:doc:`fix nvt `, :doc:`fix langevin `, +:doc:`pair_style srp `, :doc:`fix mvv/dpd `. Default """"""" diff --git a/doc/src/pair_dpd_ext.rst b/doc/src/pair_dpd_ext.rst index 47c14fa813..1caed4689b 100644 --- a/doc/src/pair_dpd_ext.rst +++ b/doc/src/pair_dpd_ext.rst @@ -18,7 +18,6 @@ Accelerator Variants: dpd/ext/tstat/kk dpd/ext/tstat/omp Syntax """""" - .. code-block:: LAMMPS pair_style dpd/ext T cutoff seed @@ -32,16 +31,15 @@ Syntax Examples """""""" - .. code-block:: LAMMPS pair_style dpd/ext 1.0 2.5 34387 pair_coeff 1 1 25.0 4.5 4.5 0.5 0.5 1.2 pair_coeff 1 2 40.0 4.5 4.5 0.5 0.5 1.2 - pair_style dpd/ext/tstat 1.0 1.0 2.5 34387 - pair_coeff 1 1 4.5 4.5 0.5 0.5 1.2 - pair_coeff 1 2 4.5 4.5 0.5 0.5 1.2 + pair_style hybrid/overlay lj/cut 2.5 dpd/ext/tstat 1.0 1.0 2.5 34387 + pair_coeff * * lj/cut 1.0 1.0 + pair_coeff * * 4.5 4.5 0.5 0.5 1.2 Description """"""""""" @@ -128,20 +126,39 @@ the :doc:`pair_style ` command so it does not need to be specified. For the style *dpd/ext/tstat*, the coefficients defined for each pair of -atoms types via the :doc:`pair_coeff ` command is the same, -except that A is not included. +atoms types via the :doc:`pair_coeff ` command are: + +* :math:`\gamma_{\parallel}` (force/velocity units) +* :math:`\gamma_{\perp}` (force/velocity units) +* :math:`s_{\parallel}` (unitless) +* :math:`s_{\perp}` (unitless) +* :math:`r_c` (distance units) + +The last coefficient is optional. .. note:: If you are modeling DPD polymer chains, you may want to use the :doc:`pair_style srp ` command in conjunction with these pair - styles. It is a soft segmental repulsive potential (SRP) that can + styles. It is a soft segmental repulsive potential (SRP) that can prevent DPD polymer chains from crossing each other. .. note:: - The virial calculation for pressure when using this pair style includes - all the components of force listed above, including the random force. + The virial calculation for pressure when using these pair styles + includes all the components of force listed above, including the + random force. Since the random force depends on random numbers, + everything that changes the order of atoms in the neighbor list + (e.g. different number of MPI ranks or a different neighbor list + skin distance) will also change the sequence in which the random + numbers are applied and thus the individual forces and therefore + also the virial/pressure. + +.. note:: + + For more consistent time integration and force computation you may + consider using :doc:`fix mvv/dpd ` instead of :doc:`fix + nve `. ---------- @@ -207,7 +224,7 @@ Related commands :doc:`pair_style dpd `, :doc:`pair_coeff `, :doc:`fix nvt `, :doc:`fix langevin `, -:doc:`pair_style srp ` +:doc:`pair_style srp `, :doc:`fix mvv/dpd `. **Default:** none diff --git a/doc/src/pair_dpd_fdt.rst b/doc/src/pair_dpd_fdt.rst index 133e7ab52c..efe7b3ed66 100644 --- a/doc/src/pair_dpd_fdt.rst +++ b/doc/src/pair_dpd_fdt.rst @@ -56,13 +56,13 @@ given as a sum of 3 terms \vec{f} = & (F^C + F^D + F^R) \hat{r_{ij}} \qquad \qquad r < r_c \\ F^C = & A w(r) \\ - F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v_{ij}}) \\ + F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v}_{ij}) \\ F^R = & \sigma w(r) \alpha (\Delta t)^{-1/2} \\ w(r) = & 1 - \frac{r}{r_c} where :math:`F^C` is a conservative force, :math:`F^D` is a dissipative force, and :math:`F^R` is a random force. :math:`\hat{r_{ij}}` is a -unit vector in the direction :math:`r_i - r_j`, :math:`\vec{v_{ij}}` is +unit vector in the direction :math:`r_i - r_j`, :math:`\vec{v}_{ij}` is the vector difference in velocities of the two atoms, :math:`\vec{v}_i - \vec{v}_j`, :math:`\alpha` is a Gaussian random number with zero mean and unit variance, *dt* is the timestep size, and :math:`w(r)` is a @@ -99,9 +99,9 @@ energies are computed within style *dpd/fdt/energy* as: .. math:: du_{i}^{cond} = & \kappa_{ij}(\frac{1}{\theta_{i}}-\frac{1}{\theta_{j}})\omega_{ij}^{2} + \alpha_{ij}\omega_{ij}\zeta_{ij}^{q}(\Delta{t})^{-1/2} \\ - du_{i}^{mech} = & -\frac{1}{2}\gamma_{ij}\omega_{ij}^{2}(\frac{\vec{r_{ij}}}{r_{ij}}\bullet\vec{v_{ij}})^{2} - + du_{i}^{mech} = & -\frac{1}{2}\gamma_{ij}\omega_{ij}^{2}(\frac{\vec{r}_{ij}}{r_{ij}}\bullet\vec{v}_{ij})^{2} - \frac{\sigma^{2}_{ij}}{4}(\frac{1}{m_{i}}+\frac{1}{m_{j}})\omega_{ij}^{2} - - \frac{1}{2}\sigma_{ij}\omega_{ij}(\frac{\vec{r_{ij}}}{r_{ij}}\bullet\vec{v_{ij}})\zeta_{ij}(\Delta{t})^{-1/2} + \frac{1}{2}\sigma_{ij}\omega_{ij}(\frac{\vec{r}_{ij}}{r_{ij}}\bullet\vec{v}_{ij})\zeta_{ij}(\Delta{t})^{-1/2} where diff --git a/doc/src/pair_gauss.rst b/doc/src/pair_gauss.rst index 5ac8f2aff4..dbbe39d4cf 100644 --- a/doc/src/pair_gauss.rst +++ b/doc/src/pair_gauss.rst @@ -170,7 +170,7 @@ The *gauss* and *gauss/cut* styles are part of the EXTRA-PAIR package. They are only enabled if LAMMPS is build with that package. See the :doc:`Build package ` page for more info. -.. versionchanged:: TBD +.. versionchanged:: 28Mar2023 Prior to this version, the *gauss* pair style did not apply :doc:`special_bonds ` factors. diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index 0911a3486a..21afc1b4fc 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -650,13 +650,13 @@ For *heat* *area*, the heat .. math:: - Q = k_{s} a \Delta T + Q = k_{s} A \Delta T where :math:`\Delta T` is the difference in the two particles' temperature, :math:`k_{s}` is a non-negative numeric value for the conductivity, and -:math:`a` is the area of the contact and depends on the normal force model. +:math:`A` is the area of the contact and depends on the normal force model. Note that the option *none* must either be used in all or none of of the *pair_coeff* calls. See :doc:`fix heat/flow ` and diff --git a/doc/src/pair_lepton.rst b/doc/src/pair_lepton.rst index dbe3d74588..608265ecbd 100644 --- a/doc/src/pair_lepton.rst +++ b/doc/src/pair_lepton.rst @@ -2,11 +2,13 @@ .. index:: pair_style lepton/omp .. index:: pair_style lepton/coul .. index:: pair_style lepton/coul/omp +.. index:: pair_style lepton/sphere +.. index:: pair_style lepton/sphere/omp pair_style lepton command ========================= -Accelerator Variants: *lepton/omp*, *lepton/coul/comp* +Accelerator Variants: *lepton/omp*, *lepton/coul/comp*, *lepton/sphere/comp* Syntax """""" @@ -15,7 +17,7 @@ Syntax pair_style style args -* style = *lepton* or *lepton/coul* +* style = *lepton* or *lepton/coul* or *lepton/sphere* * args = list of arguments for a particular style .. parsed-literal:: @@ -26,6 +28,8 @@ Syntax cutoff = global cutoff for the interactions (distance units) zero or more keywords may be appended keyword = *ewald* or *pppm* or *msm* or *dispersion* or *tip4p* + *lepton/sphere* args = cutoff + cutoff = global cutoff for the interactions (distance units) Examples """""""" @@ -48,19 +52,32 @@ Examples kspace_style pppm 1.0e-4 pair_coeff 1 1 "qi*qj/r*erfc(alpha*r); alpha=1.067" + pair_style lepton/sphere 2.5 + pair_coeff 1 * "k*((r-r0)^2*step(r0-r)); k=200; r0=radi+radj" + pair_coeff 2 2 "4.0*eps*((sig/r)^12 - (sig/r)^6); eps=1.0; sig=2.0*sqrt(radi*radj)" + Description """"""""""" .. versionadded:: 8Feb2023 -Pair styles *lepton* and *lepton/coul* compute pairwise interactions -between particles which depend solely on the distance and have a cutoff. -The potential function must be provided as an expression string using -"r" as the distance variable. With pair style *lepton/coul* one may -additionally reference the charges of the two atoms of the pair with -"qi" and "qj", respectively. Note that further constants in the -expression can be defined in the same string as additional expressions -separated by semi-colons as shown in the examples above. +.. versionchanged:: TBD + + added pair style lepton/sphere + +Pair styles *lepton*, *lepton/coul*, *lepton/sphere* compute pairwise +interactions between particles which depend on the distance and have a +cutoff. The potential function must be provided as an expression string +using "r" as the distance variable. With pair style *lepton/coul* one +may additionally reference the charges of the two atoms of the pair with +"qi" and "qj", respectively. With pair style *lepton/coul* one may +instead reference the radii of the two atoms of the pair with "radi" and +"radj", respectively; this is half of the diameter that can be set in +:doc:`data files ` or the :doc:`set command `. + +Note that further constants in the expressions can be defined in the +same string as additional expressions separated by semicolons as shown +in the examples above. The expression `"200.0*(r-1.5)^2"` represents a harmonic potential around the pairwise distance :math:`r_0` of 1.5 distance units and a @@ -76,6 +93,14 @@ The expression `"qi*qj/r"` represents a regular Coulombic potential with cutoff: U_{ij} = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c +The expression `"200.0*(r-(radi+radj)^2"` represents a harmonic potential +that has the equilibrium distance chosen so that the radii of the two +atoms touch: + +.. math:: + + U_{ij} = K (r-(r_i+r_j))^2 + The `Lepton library `_, that the *lepton* pair style interfaces with, evaluates this expression string at run time to compute the pairwise energy. It also creates an analytical @@ -97,13 +122,20 @@ More on valid Lepton expressions below. The last coefficient is optional; it allows to set the cutoff for a pair of atom types to a different value than the global cutoff. -For pair style *lepton* only the "lj" value of the :doc:`special_bonds ` -settings apply in case the interacting pair is also connected with a bond. -The potential energy will *only* be added to the "evdwl" property. +For pair style *lepton* only the "lj" values of the :doc:`special_bonds +` settings apply in case the interacting pair is also +connected with a bond. The potential energy will *only* be added to the +"evdwl" property. -For pair style *lepton/coul* only the "coul" value of the :doc:`special_bonds ` -settings apply in case the interacting pair is also connected with a bond. -The potential energy will *only* be added to the "ecoul" property. +For pair style *lepton/coul* only the "coul" values of the +:doc:`special_bonds ` settings apply in case the +interacting pair is also connected with a bond. The potential energy +will *only* be added to the "ecoul" property. + +For pair style *lepton/sphere* only the "lj" values of the +:doc:`special_bonds ` settings apply in case the +interacting pair is also connected with a bond. The potential energy +will *only* be added to the "evdwl" property. In addition to the functions listed below, both pair styles support in addition a custom "zbl(zi,zj,r)" function which computes the @@ -127,12 +159,13 @@ above. Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -Pair styles *lepton* and *lepton/coul* do not support mixing. Thus, -expressions for *all* I,J pairs must be specified explicitly. +Pair styles *lepton*, *lepton/coul*, and *lepton/sphere* do not support +mixing. Thus, expressions for *all* I,J pairs must be specified +explicitly. Only pair style *lepton* supports the :doc:`pair_modify shift ` option for shifting the energy of the pair interaction so that it is -0 at the cutoff, pair style *lepton/coul* does *not*. +0 at the cutoff, pair styles *lepton/coul* and *lepton/sphere* do *not*. The :doc:`pair_modify table ` options are not relevant for the these pair styles. @@ -141,7 +174,7 @@ These pair styles do not support the :doc:`pair_modify tail ` option for adding long-range tail corrections to energy and pressure. -These pair styles write its information to :doc:`binary restart files +These pair styles write their information to :doc:`binary restart files `, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file. @@ -158,6 +191,12 @@ These pair styles are part of the LEPTON package and only enabled if LAMMPS was built with this package. See the :doc:`Build package ` page for more info. +Pair style *lepton/coul* requires that atom atoms have a charge +property, e.g. via :doc:`atom_style charge `. + +Pair style *lepton/sphere* requires that atom atoms have a radius +property, e.g. via :doc:`atom_style sphere `. + Related commands """""""""""""""" diff --git a/doc/src/pair_lj.rst b/doc/src/pair_lj.rst index 939756e550..1a099e009b 100644 --- a/doc/src/pair_lj.rst +++ b/doc/src/pair_lj.rst @@ -43,8 +43,7 @@ given by .. math:: E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^6 \right] - \qquad r < r_c + \left(\frac{\sigma}{r}\right)^6 \right] \qquad r < r_c :math:`r_c` is the cutoff. @@ -64,11 +63,23 @@ file or restart files read by the :doc:`read_data ` or * :math:`\sigma` (distance units) * LJ cutoff (distance units) -Note that :math:`\sigma` is defined in the LJ formula as the zero-crossing -distance for the potential, not as the energy minimum at :math:`2^{\frac{1}{6}} \sigma`. - The last coefficient is optional. If not specified, the global -LJ cutoff specified in the pair_style command are used. +LJ cutoff specified in the pair_style command is used. + +Note that :math:`\sigma` is defined in the LJ formula as the +zero-crossing distance for the potential, *not* as the energy minimum at +:math:`r_0 = 2^{\frac{1}{6}} \sigma`. The _same_ potential function becomes: + +.. math:: + + E = \epsilon \left[ \left(\frac{r_0}{r}\right)^{12} - + 2 \left(\frac{r_0}{r}\right)^6 \right] \qquad r < r_c + +When using the minimum as reference width. In the literature both +formulations are used, but the describe the same potential, only the +:math:`\sigma` value must be computed by :math:`\sigma = r_0 / +2^{\frac{1}{6}}` for use with LAMMPS, if this latter formulation is +used. ---------- @@ -103,11 +114,12 @@ portion of the pair interaction. All of the *lj/cut* pair styles write their information to :doc:`binary restart files `, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file. -The *lj/cut* pair styles support the use of the -*inner*, *middle*, and *outer* keywords of the :doc:`run_style respa ` command, meaning the pairwise forces can be -partitioned by distance at different levels of the rRESPA hierarchy. -The other styles only support the *pair* keyword of run_style respa. -See the :doc:`run_style ` command for details. +The *lj/cut* pair styles support the use of the *inner*, *middle*, and +*outer* keywords of the :doc:`run_style respa ` command, +meaning the pairwise forces can be partitioned by distance at different +levels of the rRESPA hierarchy. The other styles only support the +*pair* keyword of run_style respa. See the :doc:`run_style ` +command for details. ---------- diff --git a/doc/src/pair_lj_cut_sphere.rst b/doc/src/pair_lj_cut_sphere.rst new file mode 100644 index 0000000000..428047d5df --- /dev/null +++ b/doc/src/pair_lj_cut_sphere.rst @@ -0,0 +1,192 @@ +.. index:: pair_style lj/cut/sphere +.. index:: pair_style lj/cut/sphere/omp + +pair_style lj/cut/sphere command +================================ + +Accelerator Variant: *lj/cut/sphere/omp* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style style args + +* style = *lj/cut/sphere* +* args = list of arguments for a particular style + +.. parsed-literal:: + + *lj/cut/sphere* args = cutoff ratio + cutoff = global cutoff ratio for Lennard Jones interactions (unitless) + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style lj/cut/sphere 2.5 + pair_coeff * * 1.0 + pair_coeff 1 1 1.1 2.8 + +Description +""""""""""" + +.. versionadded:: TBD + +The *lj/cut/sphere* style compute the standard 12/6 Lennard-Jones potential, +given by + +.. math:: + + E = 4 \epsilon \left[ \left(\frac{\sigma_{ij}}{r}\right)^{12} - + \left(\frac{\sigma_{ij}}{r}\right)^6 \right] \qquad r < r_c * \sigma_{ij} + +:math:`r_c` is the cutoff ratio. + +This is the same potential function used by the :doc:`lj/cut +` pair style, but the :math:`\sigma_{ij}` parameter is not +set as a per-type parameter via the :doc:`pair_coeff command +`. Instead it is calculated individually for each pair +using the per-atom diameter attribute of :doc:`atom_style sphere +` for the two atoms as :math:`\sigma_{i}` and +:math:`\sigma_{j}`; :math:`\sigma_{ij}` is then computed by the mixing +rule for pair coefficients as set by the :doc:`pair_modify mix +` command (defaults to geometric mixing). The cutoff is +not specified as a distance, but as ratio that is internally +multiplied by :math:`\sigma_{ij}` to obtain the actual cutoff for each +pair of atoms. + +Note that :math:`\sigma_{ij}` is defined in the LJ formula above as the +zero-crossing distance for the potential, *not* as the energy minimum which +is at :math:`2^{\frac{1}{6}} \sigma_{ij}`. + +.. admonition:: Notes on cutoffs, neighbor lists, and efficiency + :class: note + + If your system is mildly polydisperse, meaning the ratio of the + diameter of the largest particle to the smallest is less than 2.0, + then the neighbor lists built by the code should be reasonably + efficient. Which means they will not contain too many particle + pairs that do not interact. However, if your system is highly + polydisperse (ratio > 2.0), the neighbor list build and force + computations may be inefficient. There are two ways to try and + speed up the simulations. + + The first is to assign atoms to different atom types so that atoms of + each type are similar in size. E.g. if particle diameters range from + 1 to 5 use 4 atom types, ensuring atoms of type 1 have diameters from + 1.0-2.0, type 2 from 2.0-3.0, etc. This will reduce the number of + non-interacting pairs in the neighbor lists and thus reduce the time + spent on computing pairwise interactions. + + The second is to use the :doc:`neighbor multi ` command + which enabled a different algorithm for building neighbor lists. This + will also require that you assign multiple atom types according to + diameters, but will in addition use a more efficient size-dependent + strategy to construct the neighbor lists and thus reduce the time + spent on building neighbor lists. + + Here are example input script commands using both ideas for a + highly polydisperse system: + + .. code-block:: c++ + + units lj + atom_style sphere + lattice fcc 0.8442 + region box block 0 10 0 10 0 10 + create_box 2 box + create_atoms 1 box + + # create atoms with random diameters from bimodal distribution + variable switch atom random(0.0,1.0,345634) + variable diam atom (v_switch<0.75)*normal(0.4,0.075,325)+(v_switch>=0.7)*normal(1.2,0.2,453) + set group all diameter v_diam + + # assign type 2 to atoms with diameter > 0.6 + variable large atom (2.0*radius)>0.6 + group large variable large + set group large type 2 + + pair_style lj/cut/sphere 2.5 + pair_coeff * * 1.0 + + neighbor 0.3 multi + + Using multiple atom types speeds up the calculation for this example + by more than a factor of 2, and using the multi-style neighbor list + build causes an additional speedup of about 20 percent. + +Coefficients +"""""""""""" + +The following coefficients must be defined for each pair of atoms types via the +:doc:`pair_coeff ` command as in the examples above, or in the data +file or restart files read by the :doc:`read_data ` or +:doc:`read_restart ` commands, or by mixing as described below: + +* :math:`\epsilon` (energy units) +* LJ cutoff ratio (unitless) (optional) + +The last coefficient is optional. If not specified, the global LJ +cutoff ratio specified in the :doc:`pair_style command ` is +used. + +If a repulsive only LJ interaction is desired, the coefficient for the cutoff +ratio should be set to the minimum of the LJ potential using ``$(2.0^(1.0/6.0))`` + +---------- + +.. include:: accel_styles.rst + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, the epsilon coefficients and cutoff +ratio for the *lj/cut/sphere* pair style can be mixed. The default mixing +style is *geometric*. See the :doc:`pair_modify command ` +for details. + +The *lj/cut/sphere* pair style supports the :doc:`pair_modify shift ` +option for the energy of the Lennard-Jones portion of the pair interaction. + +The *lj/cut/sphere* pair style does *not* support the :doc:`pair_modify +` tail option for adding a long-range tail corrections to +the energy and pressure. + +The *lj/cut/sphere* pair style writes its information to :doc:`binary +restart files `, so pair_style and pair_coeff commands do not +need to be specified in an input script that reads a restart file. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does *not* support the +*inner*, *middle*, *outer* keywords. + +---------- + +Restrictions +"""""""""""" + +The *lj/cut/sphere* pair style is only enabled if LAMMPS was built with the +EXTRA-PAIR package. See the :doc:`Build package ` page +for more info. + +The *lj/cut/sphere* pair style does not support the *sixthpower* mixing rule. + +---------- + +Related commands +"""""""""""""""" + +* :doc:`pair_coeff ` +* :doc:`pair_style lj/cut ` +* :doc:`pair_style lj/expnd/sphere ` + +Default +""""""" + +none diff --git a/doc/src/pair_lj_expand_sphere.rst b/doc/src/pair_lj_expand_sphere.rst new file mode 100644 index 0000000000..c60cf160f0 --- /dev/null +++ b/doc/src/pair_lj_expand_sphere.rst @@ -0,0 +1,187 @@ +.. index:: pair_style lj/expand/sphere +.. index:: pair_style lj/expand/sphere/omp + +pair_style lj/expand/sphere command +=================================== + +Accelerator Variant: *lj/expand/sphere/omp* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style style args + +* style = *lj/expand/sphere* +* args = list of arguments for a particular style + +.. parsed-literal:: + + *lj/expand/sphere* args = cutoff + cutoff = global cutoff for Lennard Jones interactions (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style lj/expand/sphere 2.5 + pair_coeff * * 1.0 1.0 + pair_coeff 1 1 1.1 0.4 2.8 + +Description +""""""""""" + +.. versionadded:: TBD + +The *lj/expand/sphere* style compute a 12/6 Lennard-Jones potential with +a distance shifted by :math:`\Delta = \frac{1}{2} (d_i + d_j)`, the +average diameter of both atoms. This can be used to model particles of +different sizes but same interactions, which is different from using +different sigma values as in :doc:`pair style lj/cut/sphere +`. + +.. math:: + + E = 4 \epsilon \left[ \left(\frac{\sigma}{r - \Delta}\right)^{12} - + \left(\frac{\sigma}{r - \Delta}\right)^6 \right] + \qquad r < r_c + \Delta + +:math:`r_c` is the cutoff which does not include the distance :math:`\Delta`. +I.e. the actual force cutoff is the sum :math:`r_c + \Delta`. + +This is the same potential function used by the :doc:`lj/expand +` pair style, but the :math:`\Delta` parameter is not +set as a per-type parameter via the :doc:`pair_coeff command +`. Instead it is calculated individually for each pair +using the per-atom diameter attribute of :doc:`atom_style sphere +` for the two atoms as the average diameter, :math:`\Delta = \frac{1}{2} (d_i + d_j)` + +Note that :math:`\sigma` is defined in the LJ formula above as the +zero-crossing distance for the potential, *not* as the energy minimum which +is at :math:`2^{\frac{1}{6}} \sigma`. + +.. admonition:: Notes on cutoffs, neighbor lists, and efficiency + :class: note + + If your system is mildly polydisperse, meaning the ratio of the + diameter of the largest particle to the smallest is less than 2.0, + then the neighbor lists built by the code should be reasonably + efficient. Which means they will not contain too many particle + pairs that do not interact. However, if your system is highly + polydisperse (ratio > 2.0), the neighbor list build and force + computations may be inefficient. There are two ways to try and + speed up the simulations. + + The first is to assign atoms to different atom types so that atoms of + each type are similar in size. E.g. if particle diameters range from + 1 to 5 use 4 atom types, ensuring atoms of type 1 have diameters from + 1.0-2.0, type 2 from 2.0-3.0, etc. This will reduce the number of + non-interacting pairs in the neighbor lists and thus reduce the time + spent on computing pairwise interactions. + + The second is to use the :doc:`neighbor multi ` command + which enabled a different algorithm for building neighbor lists. This + will also require that you assign multiple atom types according to + diameters, but will in addition use a more efficient size-dependent + strategy to construct the neighbor lists and thus reduce the time + spent on building neighbor lists. + + Here are example input script commands using the first option for a + highly polydisperse system: + + .. code-block:: c++ + + units lj + atom_style sphere + lattice fcc 0.8442 + region box block 0 10 0 10 0 10 + create_box 2 box + create_atoms 1 box + + # create atoms with random diameters from bimodal distribution + variable switch atom random(0.0,1.0,345634) + variable diam atom (v_switch<0.75)*normal(0.2,0.04,325)+(v_switch>=0.7)*normal(0.6,0.2,453) + set group all diameter v_diam + + # assign type 2 to atoms with diameter > 0.35 + variable large atom (2.0*radius)>0.35 + group large variable large + set group large type 2 + + pair_style lj/expand/sphere 2.0 + pair_coeff * * 1.0 0.5 + + neighbor 0.3 bin + + Using multiple atom types speeds up the calculation for this example + by more than 30 percent, but using the multi-style neighbor list does + not provide a speedup. + +Coefficients +"""""""""""" + +The following coefficients must be defined for each pair of atoms types via the +:doc:`pair_coeff ` command as in the examples above, or in the data +file or restart files read by the :doc:`read_data ` or +:doc:`read_restart ` commands, or by mixing as described below: + +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* LJ cutoff (distance units) (optional) + +The last coefficient is optional. If not specified, the global LJ +cutoff specified in the :doc:`pair_style command ` is used. + +---------- + +.. include:: accel_styles.rst + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, the epsilon, sigma, and cutoff +coefficients for the *lj/expand/sphere* pair style can be mixed. The +default mixing style is *geometric*. See the :doc:`pair_modify command +` for details. + +The *lj/expand/sphere* pair style supports the :doc:`pair_modify shift ` +option for the energy of the Lennard-Jones portion of the pair interaction. + +The *lj/expand/sphere* pair style does *not* support the :doc:`pair_modify +` tail option for adding a long-range tail corrections to +the energy and pressure. + +The *lj/expand/sphere* pair style writes its information to :doc:`binary +restart files `, so pair_style and pair_coeff commands do not +need to be specified in an input script that reads a restart file. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does *not* support the +*inner*, *middle*, *outer* keywords. + +---------- + +Restrictions +"""""""""""" + +The *lj/expand/sphere* pair style is only enabled if LAMMPS was built with the +EXTRA-PAIR package. See the :doc:`Build package ` page +for more info. + +---------- + +Related commands +"""""""""""""""" + +* :doc:`pair_coeff ` +* :doc:`pair_style lj/cut ` +* :doc:`pair_style lj/cut/sphere ` + +Default +""""""" + +none diff --git a/doc/src/pair_pace.rst b/doc/src/pair_pace.rst index 10c91e31e1..d815f663fe 100644 --- a/doc/src/pair_pace.rst +++ b/doc/src/pair_pace.rst @@ -48,9 +48,9 @@ Description Pair style *pace* computes interactions using the Atomic Cluster Expansion (ACE), which is a general expansion of the atomic energy in -multi-body basis functions. :ref:`(Drautz) `. The *pace* +multi-body basis functions. :ref:`(Drautz19) `. The *pace* pair style provides an efficient implementation that is described in -this paper :ref:`(Lysogorskiy) `. +this paper :ref:`(Lysogorskiy21) `. In ACE, the total energy is decomposed into a sum over atomic energies. The energy of atom *i* is expressed as a linear or non-linear @@ -91,7 +91,7 @@ Extrapolation grade Calculation of extrapolation grade in PACE is implemented in `pair_style pace/extrapolation`. It is based on the MaxVol algorithm similar to Moment Tensor Potential (MTP) by Shapeev et al. and is described in -:ref:`(Lysogorskiy2) `. In order to compute +:ref:`(Lysogorskiy23) `. In order to compute extrapolation grade one needs to provide: #. ACE potential in B-basis form (`.yaml` format) and @@ -182,12 +182,12 @@ recursive, chunksize = 4096, .. _Drautz20191: -**(Drautz)** Drautz, Phys Rev B, 99, 014104 (2019). +**(Drautz19)** Drautz, Phys Rev B, 99, 014104 (2019). .. _Lysogorskiy20211: -**(Lysogorskiy)** Lysogorskiy, van der Oord, Bochkarev, Menon, Rinaldi, Hammerschmidt, Mrovec, Thompson, Csanyi, Ortner, Drautz, npj Comp Mat, 7, 97 (2021). +**(Lysogorskiy21)** Lysogorskiy, van der Oord, Bochkarev, Menon, Rinaldi, Hammerschmidt, Mrovec, Thompson, Csanyi, Ortner, Drautz, npj Comp Mat, 7, 97 (2021). -.. _Lysogorskiy2022: +.. _Lysogorskiy2023: -**(Lysogorskiy2022)** Lysogorskiy, Bochkarev, Mrovec, Drautz, arXiv:2212.08716 (2022). +**(Lysogorskiy23)** Lysogorskiy, Bochkarev, Mrovec, Drautz, Phys Rev Mater, 7, 043801 (2023) / arXiv:2212.08716 (2022). diff --git a/doc/src/pair_smtbq.rst b/doc/src/pair_smtbq.rst index ea55b2f2d9..85b7f95fb5 100644 --- a/doc/src/pair_smtbq.rst +++ b/doc/src/pair_smtbq.rst @@ -23,8 +23,9 @@ Description This pair style computes a variable charge SMTB-Q (Second-Moment tight-Binding QEq) potential as described in :ref:`SMTB-Q_1 ` and -:ref:`SMTB-Q_2 `. Briefly, the energy of metallic-oxygen systems -is given by three contributions: +:ref:`SMTB-Q_2 `. +This potential was first proposed in :ref:`SMTB-Q_0 `. +Briefly, the energy of metallic-oxygen systems is given by three contributions: .. math:: @@ -208,7 +209,7 @@ For each cations (metal): 6) Coordination parameter: * First (:math:`r_{1n}`) and second (:math:`r_{2n}`) neighbor distances - in Angstrom + in angstroms * Divider line 7) Charge initialization mode: @@ -306,6 +307,12 @@ and R. Tetot, Comput. Mater. Sci. 111 (2016) 181-189 ---------- +.. _SMTB-Q_0: + +**(SMTB-Q_0)** A. Hallil, E. Amzallag, S. Landron, R. Tetot, +Surface Science 605 738-745 (2011); +R. Tetot, A. Hallil, J. Creuze and I. Braems, EPL, 83 40001 (2008) + .. _SMTB-Q_1: **(SMTB-Q_1)** N. Salles, O. Politano, E. Amzallag, R. Tetot, diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index b3f7276480..441313b0b8 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -132,6 +132,7 @@ accelerated styles exist. * :doc:`born/coul/msm ` - Born with long-range MSM Coulomb * :doc:`born/coul/wolf ` - Born with Wolf potential for Coulomb * :doc:`born/coul/wolf/cs ` - Born with Wolf potential for Coulomb and core/shell model +* :doc:`born/gauss ` - Born-Mayer / Gaussian potential * :doc:`bpm/spring ` - repulsive harmonic force with damping * :doc:`brownian ` - Brownian potential for Fast Lubrication Dynamics * :doc:`brownian/poly ` - Brownian potential for Fast Lubrication Dynamics with polydispersity @@ -214,6 +215,7 @@ accelerated styles exist. * :doc:`lennard/mdf ` - LJ potential in A/B form with a taper function * :doc:`lepton ` - pair potential from evaluating a string * :doc:`lepton/coul ` - pair potential from evaluating a string with support for charges +* :doc:`lepton/sphere ` - pair potential from evaluating a string with support for radii * :doc:`line/lj ` - LJ potential between line segments * :doc:`list ` - potential between pairs of atoms explicitly listed in an input file * :doc:`lj/charmm/coul/charmm ` - CHARMM potential with cutoff Coulomb @@ -248,12 +250,14 @@ accelerated styles exist. * :doc:`lj/cut/dipole/cut ` - point dipoles with cutoff * :doc:`lj/cut/dipole/long ` - point dipoles with long-range Ewald * :doc:`lj/cut/soft ` - LJ with a soft core +* :doc:`lj/cut/sphere ` - LJ where per-atom radius is used as LJ sigma * :doc:`lj/cut/thole/long ` - LJ with Coulomb with thole damping * :doc:`lj/cut/tip4p/cut ` - LJ with cutoff Coulomb for TIP4P water * :doc:`lj/cut/tip4p/long ` - LJ with long-range Coulomb for TIP4P water * :doc:`lj/cut/tip4p/long/soft ` - LJ with cutoff Coulomb for TIP4P water with a soft core * :doc:`lj/expand ` - Lennard-Jones for variable size particles * :doc:`lj/expand/coul/long ` - Lennard-Jones for variable size particles with long-range Coulomb +* :doc:`lj/expand/sphere ` - Variable size LJ where per-atom radius is used as delta (size) * :doc:`lj/gromacs ` - GROMACS-style Lennard-Jones potential * :doc:`lj/gromacs/coul/gromacs ` - GROMACS-style LJ and Coulomb potential * :doc:`lj/long/coul/long ` - long-range LJ and long-range Coulomb diff --git a/doc/src/print.rst b/doc/src/print.rst index 1211fdd569..f5a872e768 100644 --- a/doc/src/print.rst +++ b/doc/src/print.rst @@ -46,6 +46,20 @@ lines of output, the string can be enclosed in triple quotes, as in the last example above. If the text string contains variables, they will be evaluated and their current values printed. +.. versionadded:: TBD + + support for vector style variables + +See the :doc:`variable ` command for a description of +*equal* and *vector* style variables which are typically the most +useful ones to use with the print command. Equal- and vector-style +variables can calculate formulas involving mathematical operations, +atom properties, group properties, thermodynamic properties, global +values calculated by a :doc:`compute ` or :doc:`fix `, +or references to other :doc:`variables `. Vector-style +variables are printed in a bracketed, comma-separated format, +e.g. [1,2,3,4] or [12.5,2,4.6,10.1]. + .. note:: As discussed on the :doc:`Commands parse ` doc @@ -60,6 +74,15 @@ will be evaluated and their current values printed. This is also explained on the :doc:`Commands parse ` doc page. +If you want the print command to be executed multiple times (with +changing variable values), there are 3 options. First, consider using +the :doc:`fix print ` command, which will print a string +periodically during a simulation. Second, the print command can be +used as an argument to the *every* option of the :doc:`run ` +command. Third, the print command could appear in a section of the +input script that is looped over (see the :doc:`jump ` and +:doc:`next ` commands). + If the *file* or *append* keyword is used, a filename is specified to which the output will be written. If *file* is used, then the filename is overwritten if it already exists. If *append* is used, @@ -74,23 +97,6 @@ logfile can be turned on or off as desired. In multi-partition calculations, the *screen* option and the corresponding output only apply to the screen and logfile of the individual partition. -If you want the print command to be executed multiple times (with -changing variable values), there are 3 options. First, consider using -the :doc:`fix print ` command, which will print a string -periodically during a simulation. Second, the print command can be -used as an argument to the *every* option of the :doc:`run ` -command. Third, the print command could appear in a section of the -input script that is looped over (see the :doc:`jump ` and -:doc:`next ` commands). - -See the :doc:`variable ` command for a description of *equal* -style variables which are typically the most useful ones to use with -the print command. Equal-style variables can calculate formulas -involving mathematical operations, atom properties, group properties, -thermodynamic properties, global values calculated by a -:doc:`compute ` or :doc:`fix `, or references to other -:doc:`variables `. - Restrictions """""""""""" none diff --git a/doc/src/read_dump.rst b/doc/src/read_dump.rst index c03b3b50de..59d6cca78d 100644 --- a/doc/src/read_dump.rst +++ b/doc/src/read_dump.rst @@ -132,7 +132,7 @@ files can be written by LAMMPS via the :doc:`dump dcd ` command. The *path* value specifies a list of directories which LAMMPS will search for the molfile plugins appropriate to the specified *style*\ . The syntax of the *path* value is like other search paths: it can -contain multiple directories separated by a colon (or semi-colon on +contain multiple directories separated by a colon (or semicolon on windows). The *path* keyword is optional and defaults to ".", i.e. the current directory. diff --git a/doc/src/region.rst b/doc/src/region.rst index 4ebd731073..4589e6deb1 100644 --- a/doc/src/region.rst +++ b/doc/src/region.rst @@ -18,6 +18,7 @@ Syntax *delete* = no args *block* args = xlo xhi ylo yhi zlo zhi xlo,xhi,ylo,yhi,zlo,zhi = bounds of block in all dimensions (distance units) + xlo,xhi,ylo,yhi,zlo,zhi can be a variable *cone* args = dim c1 c2 radlo radhi lo hi dim = *x* or *y* or *z* = axis of cone c1,c2 = coords of cone axis in other 2 dimensions (distance units) diff --git a/doc/src/set.rst b/doc/src/set.rst index 0073e44bf8..2ba1057ef5 100644 --- a/doc/src/set.rst +++ b/doc/src/set.rst @@ -11,7 +11,16 @@ Syntax set style ID keyword values ... * style = *atom* or *type* or *mol* or *group* or *region* -* ID = atom ID range or type range or mol ID range or group ID or region ID +* ID = depends on style + +.. parsed-literal:: + + for style = *atom*, ID = a range of atom IDs + for style = *type*, ID = a range of numeric types or a single type label + for style = *mol*, ID = a range of molecule IDs + for style = *group*, ID = a group ID + for style = *region*, ID = a region ID + * one or more keyword/value pairs may be appended * keyword = *type* or *type/fraction* or *type/ratio* or *type/subset* or *mol* or *x* or *y* or *z* or *vx* or *vy* or *vz* or *charge* or @@ -28,22 +37,22 @@ Syntax .. parsed-literal:: - *type* value = atom type + *type* value = numeric atom type or type label value can be an atom-style variable (see below) *type/fraction* values = type fraction seed - type = new atom type + type = numeric atom type or type label fraction = approximate fraction of selected atoms to set to new atom type seed = random # seed (positive integer) *type/ratio* values = type fraction seed - type = new atom type + type = numeric atom type or type label fraction = exact fraction of selected atoms to set to new atom type seed = random # seed (positive integer) *type/subset* values = type Nsubset seed - type = new atom type + type = numeric atom type or type label Nsubset = exact number of selected atoms to set to new atom type seed = random # seed (positive integer) *mol* value = molecule ID - value can be an atom-style variable (see below) + value can be an atom-style variable (see below) *x*,\ *y*,\ *z* value = atom coordinate (distance units) value can be an atom-style variable (see below) *vx*,\ *vy*,\ *vz* value = atom velocity (velocity units) @@ -107,10 +116,10 @@ Syntax *image* nx ny nz nx,ny,nz = which periodic image of the simulation box the atom is in any of nx,ny,nz can be an atom-style variable (see below) - *bond* value = bond type for all bonds between selected atoms - *angle* value = angle type for all angles between selected atoms - *dihedral* value = dihedral type for all dihedrals between selected atoms - *improper* value = improper type for all impropers between selected atoms + *bond* value = numeric bond type or bond type label, for all bonds between selected atoms + *angle* value = numeric angle type or angle type label, for all angles between selected atoms + *dihedral* value = numeric dihedral type or dihedral type label, for all dihedrals between selected atoms + *improper* value = numeric improper type or improper type label, for all impropers between selected atoms *sph/e* value = energy of SPH particles (need units) value can be an atom-style variable (see below) *sph/cv* value = heat capacity of SPH particles (need units) @@ -145,15 +154,19 @@ Examples .. code-block:: LAMMPS set group solvent type 2 + set group solvent type C set group solvent type/fraction 2 0.5 12393 + set group solvent type/fraction C 0.5 12393 set group edge bond 4 set region half charge 0.5 set type 3 charge 0.5 + set type H charge 0.5 set type 1*3 charge 0.5 set atom * charge v_atomfile set atom 100*200 x 0.5 y 1.0 set atom 100 vx 0.0 vy 0.0 vz -1.0 set atom 1492 type 3 + set atom 1492 type H set atom * i_myVal 5 set atom * d2_Sxyz[1] 6.4 @@ -183,9 +196,17 @@ properties to reset and what the new values are. Some strings like This section describes how to select which atoms to change the properties of, via the *style* and *ID* arguments. -The style *atom* selects all the atoms in a range of atom IDs. The -style *type* selects all the atoms in a range of types. The style -*mol* selects all the atoms in a range of molecule IDs. +.. versionchanged:: 28Mar2023 + + Support for type labels was added for selecting atoms by type + +The style *atom* selects all the atoms in a range of atom IDs. + +The style *type* selects all the atoms in a range of types or type +labels. The style *type* selects atoms in one of two ways. A range +of numeric atom types can be specified. Or a single atom type label +can be specified, e.g. "C". The style *mol* selects all the atoms in +a range of molecule IDs. In each of the range cases, the range can be specified as a single numeric value, or a wildcard asterisk can be used to specify a range @@ -237,14 +258,23 @@ from a file. such as the molecule ID, then the floating point value is truncated to its integer portion, e.g. a value of 2.6 would become 2. -Keyword *type* sets the atom type for all selected atoms. The -specified value must be from 1 to ntypes, where ntypes was set by the -:doc:`create_box ` command or the *atom types* field in the -header of the data file read by the :doc:`read_data ` -command. +.. versionchanged:: 28Mar2023 -Keyword *type/fraction* sets the atom type for a fraction of the -selected atoms. The actual number of atoms changed is not guaranteed + Support for type labels was added for setting atom, bond, angle, + dihedral, and improper types + +Keyword *type* sets the atom type for all selected atoms. A specified +value can be either a numeric atom type or an atom type label. When +using a numeric type, the specified value must be from 1 to ntypes, +where ntypes was set by the :doc:`create_box ` command or +the *atom types* field in the header of the data file read by the +:doc:`read_data ` command. When using a type label it must +have been defined previously. See the :doc:`Howto type labels +` doc page for the allowed syntax of type labels +and a general discussion of how type labels can be used. + +Keyword *type/fraction* sets the atom type for a fraction of the selected +atoms. The actual number of atoms changed is not guaranteed to be exactly the specified fraction (0 <= *fraction* <= 1), but should be statistically close. Random numbers are used in such a way that a particular atom is changed or not changed, regardless of how @@ -463,14 +493,18 @@ simulation, but may mess up analysis of the trajectories if a LAMMPS diagnostic or your own analysis relies on the image flags to unwrap a molecule which straddles the periodic box. -Keywords *bond*, *angle*, *dihedral*, and *improper*, set the bond type -(angle type, etc) of all bonds (angles, etc) of selected atoms to the -specified value from 1 to nbondtypes (nangletypes, etc). All atoms in a -particular bond (angle, etc) must be selected atoms in order for the -change to be made. The value of nbondtype (nangletypes, etc) was set by -the *bond types* (\ *angle types*, etc) field in the header of the data -file read by the :doc:`read_data ` command. These keywords -do not allow use of an atom-style variable. +Keywords *bond*, *angle*, *dihedral*, and *improper*, set the bond +type (angle type, etc) of all bonds (angles, etc) of selected atoms to +the specified value. The value can be a numeric type from 1 to +nbondtypes (nangletypes, etc). Or it can be a type label (bond type +label, angle type label, etc). See the :doc:`Howto type labels +` doc page for the allowed syntax of type labels +and a general discussion of how type labels can be used. All atoms in +a particular bond (angle, etc) must be selected atoms in order for the +change to be made. The value of nbondtypes (nangletypes, etc) was set +by the *bond types* (\ *angle types*, etc) field in the header of the +data file read by the :doc:`read_data ` command. These +keywords do not allow use of an atom-style variable. Keywords *sph/e*, *sph/cv*, and *sph/rho* set the energy, heat capacity, and density of smoothed particle hydrodynamics (SPH) particles. See diff --git a/doc/src/special_bonds.rst b/doc/src/special_bonds.rst index 61c7976974..b1104d57cf 100644 --- a/doc/src/special_bonds.rst +++ b/doc/src/special_bonds.rst @@ -92,9 +92,24 @@ The Coulomb factors are applied to any Coulomb (charge interaction) term that the potential calculates. The LJ factors are applied to the remaining terms that the potential calculates, whether they represent LJ interactions or not. The weighting factors are a scaling -prefactor on the energy and force between the pair of atoms. A value -of 1.0 means include the full interaction; a value of 0.0 means -exclude it completely. +prefactor on the energy and force between the pair of atoms. + +A value of 1.0 means include the full interaction without flagging the +pair as a "special pair"; a value of 0.0 means exclude the pair +completely from the neighbor list, except for pair styles that require a +:doc:`kspace style ` and pair styles :doc:`amoeba +`, :doc:`hippo `, :doc:`thole `, +:doc:`coul/exclude `, and pair styles that include +"coul/dsf" or "coul/wolf". + +.. note:: + + To include pairs that would otherwise be excluded (so they are + included in the neighbor list for certain analysis compute styles), + you can use a very small but non-zero value like 1.0e-100 instead of + 0.0. Due to using floating-point math, the computed force, energy, + and virial contributions from the pairs will be too small to cause + differences. The first of the 3 coefficients (LJ or Coulombic) is the weighting factor on 1-2 atom pairs, which are pairs of atoms directly bonded to diff --git a/doc/src/variable.rst b/doc/src/variable.rst index 31338279ea..afa491e96e 100644 --- a/doc/src/variable.rst +++ b/doc/src/variable.rst @@ -11,12 +11,19 @@ Syntax variable name style args ... * name = name of variable to define -* style = *delete* or *index* or *loop* or *world* or *universe* or *uloop* or *string* or *format* or *getenv* or *file* or *atomfile* or *python* or *timer* or *internal* or *equal* or *vector* or *atom* +* style = *delete* or *atomfile* or *file* or *format* or *getenv* or *index* or *internal* or *loop* or *python* or *string* or *timer* or *uloop* or *universe* or *world* or *equal* or *vector* or *atom* .. parsed-literal:: *delete* = no args + *atomfile* arg = filename + *file* arg = filename + *format* args = vname fstr + vname = name of equal-style variable to evaluate + fstr = C-style format string + *getenv* arg = one string *index* args = one or more strings + *internal* arg = numeric value *loop* args = N N = integer size of loop, loop from 1 to N inclusive *loop* args = N pad @@ -27,24 +34,18 @@ Syntax *loop* args = N1 N2 pad N1,N2 = loop from N1 to N2 inclusive pad = all values will be same length, e.g. 050, 051, ..., 100 - *world* args = one string for each partition of processors - *universe* args = one or more strings + *python* arg = function + *string* arg = one string + *timer* arg = no arguments *uloop* args = N N = integer size of loop *uloop* args = N pad N = integer size of loop pad = all values will be same length, e.g. 001, 002, ..., 100 - *string* arg = one string - *format* args = vname fstr - vname = name of equal-style variable to evaluate - fstr = C-style format string - *getenv* arg = one string - *file* arg = filename - *atomfile* arg = filename - *python* arg = function - *timer* arg = no arguments - *internal* arg = numeric value - *equal* or *vector* or *atom* args = one formula containing numbers, thermo keywords, math operations, group functions, atom values and vectors, compute/fix/variable references + *universe* args = one or more strings + *world* args = one string for each partition of processors + + *equal* or *vector* or *atom* args = one formula containing numbers, thermo keywords, math operations, built-in functions, atom values and vectors, compute/fix/variable references numbers = 0.0, 100, -5.4, 2.8e-4, etc constants = PI, version, on, off, true, false, yes, no thermo keywords = vol, ke, press, etc from :doc:`thermo_style ` @@ -67,12 +68,13 @@ Syntax angmom(group,dim,region), torque(group,dim,region), inertia(group,dimdim,region), omega(group,dim,region) special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label) - feature functions = is_active(category,feature), is_available(category,feature), is_defined(category,id) + feature functions = is_available(category,feature), is_active(category,feature), is_defined(category,id) atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i] - atom vector = id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q + atom vector = id, mass, type, mol, radius, q, x, y, z, vx, vy, vz, fx, fy, fz compute references = c_ID, c_ID[i], c_ID[i][j], C_ID, C_ID[i] fix references = f_ID, f_ID[i], f_ID[i][j], F_ID, F_ID[i] variable references = v_name, v_name[i] + vector initialization = [1,3,7,10] (for *vector* variables only) Examples """""""" @@ -95,6 +97,7 @@ Examples variable x universe 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 variable x uloop 15 pad variable str format x %.6g + variable myvec vector [1,3,7,10] variable x delete .. code-block:: LAMMPS @@ -252,9 +255,10 @@ commands before the variable would become exhausted. For example, ---------- -This section describes how all the various variable styles are defined -and what they store. Except for the *equal* and *vector* and *atom* -styles, which are explained in the next section. +The next sections describe in how all the various variable styles are +defined and what they store. The styles are listed alphabetically, +except for the *equal* and *vector* and *atom* styles, which are +explained together after all the others. Many of the styles store one or more strings. Note that a single string can contain spaces (multiple words), if it is enclosed in @@ -262,111 +266,7 @@ quotes in the variable command. When the variable is substituted for in another input script command, its returned string will then be interpreted as multiple arguments in the expanded command. -For the *index* style, one or more strings are specified. Initially, -the first string is assigned to the variable. Each time a -:doc:`next ` command is used with the variable name, the next -string is assigned. All processors assign the same string to the -variable. - -Index-style variables with a single string value can also be set by -using the :doc:`command-line switch -var `. - -The *loop* style is identical to the *index* style except that the -strings are the integers from 1 to N inclusive, if only one argument N -is specified. This allows generation of a long list of runs -(e.g. 1000) without having to list N strings in the input script. -Initially, the string "1" is assigned to the variable. Each time a -:doc:`next ` command is used with the variable name, the next -string ("2", "3", etc) is assigned. All processors assign the same -string to the variable. The *loop* style can also be specified with -two arguments N1 and N2. In this case the loop runs from N1 to N2 -inclusive, and the string N1 is initially assigned to the variable. -N1 <= N2 and N2 >= 0 is required. - -For the *world* style, one or more strings are specified. There must -be one string for each processor partition or "world". LAMMPS can be -run with multiple partitions via the :doc:`-partition command-line -switch `. This variable command assigns one string to -each world. All processors in the world are assigned the same string. -The next command cannot be used with equal-style variables, since -there is only one value per world. This style of variable is useful -when you wish to run different simulations on different partitions, or -when performing a parallel tempering simulation (see the :doc:`temper -` command), to assign different temperatures to different -partitions. - -For the *universe* style, one or more strings are specified. There -must be at least as many strings as there are processor partitions or -"worlds". LAMMPS can be run with multiple partitions via the -:doc:`-partition command-line switch `. This variable -command initially assigns one string to each world. When a -:doc:`next ` command is encountered using this variable, the first -processor partition to encounter it, is assigned the next available -string. This continues until all the variable strings are consumed. -Thus, this command can be used to run 50 simulations on 8 processor -partitions. The simulations will be run one after the other on -whatever partition becomes available, until they are all finished. -Universe-style variables are incremented using the files -"tmp.lammps.variable" and "tmp.lammps.variable.lock" which you will -see in your directory during such a LAMMPS run. - -The *uloop* style is identical to the *universe* style except that the -strings are the integers from 1 to N. This allows generation of long -list of runs (e.g. 1000) without having to list N strings in the input -script. - -For the *string* style, a single string is assigned to the variable. -Two differences between this style and using the *index* style exist: -a variable with *string* style can be redefined, e.g. by another command later -in the input script, or if the script is read again in a loop. The other -difference is that *string* performs variable substitution even if the -string parameter is quoted. - -For the *format* style, an equal-style or compatible variable is -specified along with a C-style format string, e.g. "%f" or "%.10g", -which must be appropriate for formatting a double-precision -floating-point value and may not have extra characters. The default -format is "%.15g". This variable style allows an equal-style variable -to be formatted precisely when it is evaluated. - -Note that if you simply wish to print a variable value with desired -precision to the screen or logfile via the :doc:`print ` or -:doc:`fix print ` commands, you can also do this by -specifying an "immediate" variable with a trailing colon and format -string, as part of the string argument of those commands. This is -explained on the :doc:`Commands parse ` doc page. - -For the *getenv* style, a single string is assigned to the variable -which should be the name of an environment variable. When the -variable is evaluated, it returns the value of the environment -variable, or an empty string if it not defined. This style of -variable can be used to adapt the behavior of LAMMPS input scripts via -environment variable settings, or to retrieve information that has -been previously stored with the :doc:`shell putenv ` command. -Note that because environment variable settings are stored by the -operating systems, they persist even if the corresponding *getenv* -style variable is deleted, and also are set for sub-shells executed -by the :doc:`shell ` command. - -For the *file* style, a filename is provided which contains a list of -strings to assign to the variable, one per line. The strings can be -numeric values if desired. See the discussion of the next() function -below for equal-style variables, which will convert the string of a -file-style variable into a numeric value in a formula. - -When a file-style variable is defined, the file is opened and the -string on the first line is read and stored with the variable. This -means the variable can then be evaluated as many times as desired and -will return that string. There are two ways to cause the next string -from the file to be read: use the :doc:`next ` command or the -next() function in an equal- or atom-style variable, as discussed -below. - -The rules for formatting the file are as follows. A comment character -"#" can be used anywhere on a line; text starting with the comment -character is stripped. Blank lines are skipped. The first "word" of -a non-blank line, delimited by white-space, is the "string" assigned -to the variable. +---------- For the *atomfile* style, a filename is provided which contains one or more sets of values, to assign on a per-atom basis to the variable. @@ -406,6 +306,97 @@ will be assigned to that atom. IDs can be listed in any order. atoms is first set to 0.0. Thus values for atoms whose ID does not appear in the set, will remain 0.0. +---------- + +For the *file* style, a filename is provided which contains a list of +strings to assign to the variable, one per line. The strings can be +numeric values if desired. See the discussion of the next() function +below for equal-style variables, which will convert the string of a +file-style variable into a numeric value in a formula. + +When a file-style variable is defined, the file is opened and the +string on the first line is read and stored with the variable. This +means the variable can then be evaluated as many times as desired and +will return that string. There are two ways to cause the next string +from the file to be read: use the :doc:`next ` command or the +next() function in an equal- or atom-style variable, as discussed +below. + +The rules for formatting the file are as follows. A comment character +"#" can be used anywhere on a line; text starting with the comment +character is stripped. Blank lines are skipped. The first "word" of +a non-blank line, delimited by white-space, is the "string" assigned +to the variable. + +---------- + +For the *format* style, an equal-style or compatible variable is +specified along with a C-style format string, e.g. "%f" or "%.10g", +which must be appropriate for formatting a double-precision +floating-point value and may not have extra characters. The default +format is "%.15g". This variable style allows an equal-style variable +to be formatted precisely when it is evaluated. + +Note that if you simply wish to print a variable value with desired +precision to the screen or logfile via the :doc:`print ` or +:doc:`fix print ` commands, you can also do this by +specifying an "immediate" variable with a trailing colon and format +string, as part of the string argument of those commands. This is +explained on the :doc:`Commands parse ` doc page. + +---------- + +For the *getenv* style, a single string is assigned to the variable +which should be the name of an environment variable. When the +variable is evaluated, it returns the value of the environment +variable, or an empty string if it not defined. This style of +variable can be used to adapt the behavior of LAMMPS input scripts via +environment variable settings, or to retrieve information that has +been previously stored with the :doc:`shell putenv ` command. +Note that because environment variable settings are stored by the +operating systems, they persist even if the corresponding *getenv* +style variable is deleted, and also are set for sub-shells executed +by the :doc:`shell ` command. + +---------- + +For the *index* style, one or more strings are specified. Initially, +the first string is assigned to the variable. Each time a +:doc:`next ` command is used with the variable name, the next +string is assigned. All processors assign the same string to the +variable. + +Index-style variables with a single string value can also be set by +using the :doc:`command-line switch -var `. + +---------- + +For the *internal* style a numeric value is provided. This value will +be assigned to the variable until a LAMMPS command sets it to a new +value. There are currently only two LAMMPS commands that require +*internal* variables as inputs, because they reset them: +:doc:`create_atoms ` and :doc:`fix controller +`. As mentioned above, an internal-style variable can +be used in place of an equal-style variable anywhere else in an input +script, e.g. as an argument to another command that allows for +equal-style variables. + +---------- + +The *loop* style is identical to the *index* style except that the +strings are the integers from 1 to N inclusive, if only one argument N +is specified. This allows generation of a long list of runs +(e.g. 1000) without having to list N strings in the input script. +Initially, the string "1" is assigned to the variable. Each time a +:doc:`next ` command is used with the variable name, the next +string ("2", "3", etc) is assigned. All processors assign the same +string to the variable. The *loop* style can also be specified with +two arguments N1 and N2. In this case the loop runs from N1 to N2 +inclusive, and the string N1 is initially assigned to the variable. +N1 <= N2 and N2 >= 0 is required. + +---------- + For the *python* style a Python function name is provided. This needs to match a function name specified in a :doc:`python ` command which returns a value to this variable as defined by its *return* @@ -433,25 +424,52 @@ python-style variable can be used in place of an equal-style variable anywhere in an input script, e.g. as an argument to another command that allows for equal-style variables. -For the *timer* style no additional argument is specified. The value of -the variable is set by querying the current elapsed wall time of the -simulation. This is done at the point in time when the variable is -defined in the input script. If a second timer-style variable is also -defined, then a simple formula can be used to calculate the elapsed time -between the two timers, as in the example at the top of this manual -entry. As mentioned above, timer-style variables can be redefined -elsewhere in the input script, so the same pair of variables can be used -in a loop or to time a series of operations. +---------- -For the *internal* style a numeric value is provided. This value will -be assigned to the variable until a LAMMPS command sets it to a new -value. There are currently only two LAMMPS commands that require -*internal* variables as inputs, because they reset them: -:doc:`create_atoms ` and :doc:`fix controller -`. As mentioned above, an internal-style variable can -be used in place of an equal-style variable anywhere else in an input -script, e.g. as an argument to another command that allows for -equal-style variables. +For the *string* style, a single string is assigned to the variable. +Two differences between this style and using the *index* style exist: +a variable with *string* style can be redefined, e.g. by another command later +in the input script, or if the script is read again in a loop. The other +difference is that *string* performs variable substitution even if the +string parameter is quoted. + +---------- + +The *uloop* style is identical to the *universe* style except that the +strings are the integers from 1 to N. This allows generation of long +list of runs (e.g. 1000) without having to list N strings in the input +script. + +---------- + +For the *universe* style, one or more strings are specified. There +must be at least as many strings as there are processor partitions or +"worlds". LAMMPS can be run with multiple partitions via the +:doc:`-partition command-line switch `. This variable +command initially assigns one string to each world. When a +:doc:`next ` command is encountered using this variable, the first +processor partition to encounter it, is assigned the next available +string. This continues until all the variable strings are consumed. +Thus, this command can be used to run 50 simulations on 8 processor +partitions. The simulations will be run one after the other on +whatever partition becomes available, until they are all finished. +Universe-style variables are incremented using the files +"tmp.lammps.variable" and "tmp.lammps.variable.lock" which you will +see in your directory during such a LAMMPS run. + +---------- + +For the *world* style, one or more strings are specified. There must +be one string for each processor partition or "world". LAMMPS can be +run with multiple partitions via the :doc:`-partition command-line +switch `. This variable command assigns one string to +each world. All processors in the world are assigned the same string. +The next command cannot be used with equal-style variables, since +there is only one value per world. This style of variable is useful +when you wish to run different simulations on different partitions, or +when performing a parallel tempering simulation (see the :doc:`temper +` command), to assign different temperatures to different +partitions. ---------- @@ -495,36 +513,39 @@ is a valid (though strange) variable formula: Specifically, a formula can contain numbers, constants, thermo keywords, math operators, math functions, group functions, region -functions, atom values, atom vectors, compute references, fix -references, and references to other variables. +functions, special functions, feature functions, atom values, atom +vectors, compute references, fix references, and references to other +variables. -+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Number | 0.2, 100, 1.0e20, -15.4, etc | -+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Constant | PI, version, on, off, true, false, yes, no | -+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Thermo keywords | vol, pe, ebond, etc | -+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Math operators | (), -x, x+y, x-y, x\*y, x/y, x\^y, x%y, x == y, x != y, x < y, x <= y, x > y, x >= y, x && y, x \|\| y, x \|\^ y, !x | -+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Math functions | sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), logfreq3(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z) | -+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Group functions | count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), inertia(ID,dimdim), omega(ID,dim) | -+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Region functions | count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), angmom(ID,dim,IDR), torque(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR) | -+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Special functions | sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), label2type(kind,label) | -+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Atom values | id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i] | -+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Atom vectors | id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q | -+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Compute references | c_ID, c_ID[i], c_ID[i][j], C_ID, C_ID[i] | -+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Fix references | f_ID, f_ID[i], f_ID[i][j], F_ID, F_ID[i] | -+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ -| Other variables | v_name, v_name[i] | -+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ ++--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Number | 0.2, 100, 1.0e20, -15.4, etc | ++--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Constant | PI, version, on, off, true, false, yes, no | ++--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Thermo keywords | vol, pe, ebond, etc | ++--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Math operators | (), -x, x+y, x-y, x\*y, x/y, x\^y, x%y, x == y, x != y, x < y, x <= y, x > y, x >= y, x && y, x \|\| y, x \|\^ y, !x | ++--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Math functions | sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), logfreq3(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z) | ++--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Group functions | count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), inertia(ID,dimdim), omega(ID,dim) | ++--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Region functions | count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), angmom(ID,dim,IDR), torque(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR) | ++--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Special functions | sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label) | ++--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Feature functions | is_available(category,feature), is_active(category,feature), is_defined(category,id) | ++--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Atom values | id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i] | ++--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Atom vectors | id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q | ++--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Compute references | c_ID, c_ID[i], c_ID[i][j], C_ID, C_ID[i] | ++--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Fix references | f_ID, f_ID[i], f_ID[i][j], F_ID, F_ID[i] | ++--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +| Other variables | v_name, v_name[i] | ++--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ Most of the formula elements produce a scalar value. Some produce a global or per-atom vector of values. Global vectors can be produced @@ -574,9 +595,9 @@ will not work, since the *version* has been introduced more recently): if $(version<20140513) then "communicate vel yes" else "comm_modify vel yes" The thermo keywords allowed in a formula are those defined by the -:doc:`thermo_style custom ` command. Thermo keywords that -require a :doc:`compute ` to calculate their values such as -"temp" or "press", use computes stored and invoked by the +:doc:`thermo_style custom ` command. Thermo keywords +that require a :doc:`compute ` to calculate their values such +as "temp" or "press", use computes stored and invoked by the :doc:`thermo_style ` command. This means that you can only use those keywords in a variable if the style you are using with the thermo_style command (and the thermo keywords associated with that @@ -714,10 +735,12 @@ new timestep. X,y,z > 0 and y < z are required. The generated timesteps are on a base-z logarithmic scale, starting with x, and the y value is how many of the z-1 possible timesteps within one logarithmic interval are generated. I.e. the timesteps follow the -sequence x,2x,3x,...y\*x,x\*z,2x\*z,3x\*z,...y\*x\*z,x\*z\^2,2x\*z\^2,etc. For +sequence +x,2x,3x,...y\*x,x\*z,2x\*z,3x\*z,...y\*x\*z,x\*z\^2,2x\*z\^2,etc. For any current timestep, the next timestep in the sequence is returned. -Thus if logfreq(100,4,10) is used in a variable by the :doc:`dump_modify every ` command, it will generate this sequence of -output timesteps: +Thus if logfreq(100,4,10) is used in a variable by the +:doc:`dump_modify every ` command, it will generate this +sequence of output timesteps: .. parsed-literal:: @@ -726,9 +749,10 @@ output timesteps: The logfreq2(x,y,z) function is similar to logfreq, except a single logarithmic interval is divided into y equally-spaced timesteps and all of them are output. Y < z is not required. Thus, if -logfreq2(100,18,10) is used in a variable by the :doc:`dump_modify every ` command, then the interval between 100 and -1000 is divided as 900/18 = 50 steps, and it will generate the -sequence of output timesteps: +logfreq2(100,18,10) is used in a variable by the :doc:`dump_modify +every ` command, then the interval between 100 and 1000 +is divided as 900/18 = 50 steps, and it will generate the sequence of +output timesteps: .. parsed-literal:: @@ -970,53 +994,87 @@ types, bond types and so on. For the full list of available keywords *name* and their meaning, see the documentation for extract_setting() via the link in this paragraph. -The label2type() function converts type labels into numeric types, using label -maps created by the :doc:`labelmap ` or :doc:`read_data ` -commands. The first argument is the label map kind (atom, bond, angle, -dihedral, or improper) and the second argument is the label. The function -returns the corresponding numeric type. +The label2type(kind,label) function converts type labels into numeric +types, using label maps created by the :doc:`labelmap ` or +:doc:`read_data ` commands. The first argument is the +label map kind (atom, bond, angle, dihedral, or improper) and the +second argument is the label. The function returns the corresponding +numeric type. ---------- Feature Functions ----------------- -Feature functions allow to probe the running LAMMPS executable for -whether specific features are either active, defined, or available. The -functions take two arguments, a *category* and a corresponding -*argument*\ . The arguments are strings and thus cannot be formulas +Feature functions allow probing of the running LAMMPS executable for +whether specific features are available, active, or defined. All 3 of +the functions take two arguments, a *category* and a category-specific +second argument. Both are strings and thus cannot be formulas themselves; only $-style immediate variable expansion is possible. -Return value is either 1.0 or 0.0 depending on whether the function -evaluates to true or false, respectively. +The return value of the functions is either 1.0 or 0.0 depending on +whether the function evaluates to true or false, respectively. -The *is_active(category,feature)* function allows to query for active -settings which are grouped by categories. Currently supported categories -and arguments are: +The *is_available(category,name)* function queries whether a specific +feature is available in the LAMMPS executable that is being run, i.e +whether it was included or enabled at compile time. -* *package*\ : argument = *gpu* or *intel* or *kokkos* or *omp* -* *newton*\ : argument = *pair* or *bond* or *any* -* *pair*\ : argument = *single* or *respa* or *manybody* or *tail* or *shift* -* *comm_style*\ : argument = *brick* or *tiled* -* *min_style*\ : argument = any of the compiled in minimizer styles -* *run_style*\ : argument = any of the compiled in run styles -* *atom_style*\ : argument = any of the compiled in atom style) -* *pair_style*\ : argument = any of the compiled in pair styles -* *bond_style*\ : argument = any of the compiled in bond styles -* *angle_style*\ : argument = any of the compiled in angle styles -* *dihedral_style*\ : argument = any of the compiled in dihedral styles -* *improper_style*\ : argument = any of the compiled in improper styles -* *kspace_style*\ : argument = any of the compiled in kspace styles +This supports the following categories: *command*, *compute*, *fix*, +*pair_style* and *feature*\ . For all the categories except *feature* +the *name* is a style name, e.g. *nve* for the *fix* category. Note +that many LAMMPS input script commands such as *create_atoms* are +actually instances of a command style which LAMMPS defines, as opposed +to built-in commands. For all of these styles except *command*, +appending of active suffixes is also tried before reporting failure. -Most of the settings are self-explanatory, the *single* argument in the -*pair* category allows to check whether a pair style supports a -Pair::single() function as needed by compute group/group and others -features or LAMMPS, *respa* allows to check whether the inner/middle/outer -mode of r-RESPA is supported. In the various style categories, -the checking is also done using suffix flags, if available and enabled. +The *feature* category checks the availability of the following +compile-time enabled features: GZIP support, PNG support, JPEG +support, FFMPEG support, and C++ exceptions for error +handling. Corresponding names are *gzip*, *png*, *jpeg*, *ffmpeg* and +*exceptions*\ . -Example 1: disable use of suffix for pppm when using GPU package -(i.e. run it on the CPU concurrently to running the pair style on the -GPU), but do use the suffix otherwise (e.g. with OPENMP). +Example: Only dump in a given format if the compiled binary supports it. + +.. code-block:: LAMMPS + + if "$(is_available(feature,png))" then "print 'PNG supported'" else "print 'PNG not supported'" + if "$(is_available(feature,ffmpeg)" then "dump 3 all movie 25 movie.mp4 type type zoom 1.6 adiam 1.0" + +The *is_active(category,feature)* function queries whether a specific +feature is currently active within LAMMPS. The features are grouped +by categories. Supported categories and features are: + +* *package*\ : features = *gpu* or *intel* or *kokkos* or *omp* +* *newton*\ : features = *pair* or *bond* or *any* +* *pair*\ : features = *single* or *respa* or *manybody* or *tail* or *shift* +* *comm_style*\ : features = *brick* or *tiled* +* *min_style*\ : features = a minimizer style name +* *run_style*\ : features = a run style name +* *atom_style*\ : features = an atom style name +* *pair_style*\ : features = a pair style name +* *bond_style*\ : features = a bond style name +* *angle_style*\ : features = an angle style name +* *dihedral_style*\ : features = a dihedral style name +* *improper_style*\ : features = an improper style name +* *kspace_style*\ : features = a kspace style name + +Most of the settings are self-explanatory. For the *package* +category, a package may have been included in the LAMMPS build, but +not have enabled by any input script command, and hence be inactive. +The *single* feature in the *pair* category checks whether the +currently defined pair style supports a Pair::single() function as +needed by compute group/group and others features or LAMMPS. +Similarly, the *respa* feature checks whether the inner/middle/outer +mode of r-RESPA is supported by the current pair style. + +For the categories with *style* in their name, only a single instance +of the style is ever active at any time in a LAMMPS simulation. Thus +the check is whether the currently active style matches the specified +name. This check is also done using suffix flags, if available and +enabled. + +Example 1: Disable use of suffix for PPPM when using GPU package +(i.e. run it on the CPU concurrently while running the pair style on +the GPU), but do use the suffix otherwise (e.g. with OPENMP). .. code-block:: LAMMPS @@ -1024,39 +1082,23 @@ GPU), but do use the suffix otherwise (e.g. with OPENMP). if $(is_active(package,gpu)) then "suffix off" kspace_style pppm -Example 2: use r-RESPA with inner/outer cutoff, if supported by pair -style, otherwise fall back to using pair and reducing the outer time -step +Example 2: Use r-RESPA with inner/outer cutoff, if supported by the +current pair style, otherwise fall back to using r-RESPA with simply +the pair keyword and reducing the outer time step. .. code-block:: LAMMPS timestep $(2.0*(1.0+2.0*is_active(pair,respa))) - if $(is_active(pair,respa)) then "run_style respa 4 3 2 2 improper 1 inner 2 5.5 7.0 outer 3 kspace 4" else "run_style respa 3 3 2 improper 1 pair 2 kspace 3" + if $(is_active(pair,respa)) then "run_style respa 4 3 2 2 improper 1 inner 2 5.5 7.0 outer 3 kspace 4" else "run_style respa 3 3 2 improper 1 pair 2 kspace 3" -The *is_available(category,name)* function allows to query whether -a specific optional feature is available, i.e. compiled in. -This currently works for the following categories: *command*, -*compute*, *fix*, *pair_style* and *feature*\ . For all categories -except *command* and *feature* also appending active suffixes is -tried before reporting failure. - -The *feature* category is used to check the availability of compiled in -features such as GZIP support, PNG support, JPEG support, FFMPEG support, -and C++ exceptions for error handling. Corresponding values for name are -*gzip*, *png*, *jpeg*, *ffmpeg* and *exceptions*\ . - -This enables writing input scripts which only dump using a given format if -the compiled binary supports it. - -.. code-block:: LAMMPS - - if "$(is_available(feature,png))" then "print 'PNG supported'" else "print 'PNG not supported'" - - if "$(is_available(feature,ffmpeg)" then "dump 3 all movie 25 movie.mp4 type type zoom 1.6 adiam 1.0" - -The *is_defined(categoy,id)* function allows to query categories like -*compute*, *dump*, *fix*, *group*, *region*, and *variable* whether an -entry with the provided name or id is defined. +The *is_defined(category,id)* function checks whether an instance of a +style or variable with a specific ID or name is currently defined +within LAMMPS. The supported categories are *compute*, *dump*, +*fix*, *group*, *region*, and *variable*. Each of these styles (as +well as the variable command) can be specified multiple times within +LAMMPS, each with a unique *id*. This function checks whether the +specified *id* exists. For category *variable", the *id* is the +variable name. ---------- @@ -1268,6 +1310,35 @@ Vectors" discussion above. ---------- +Vector Initialization +--------------------- + +.. versionadded:: TBD + +*Vector*-style variables only can be initialized with a special +syntax, instead of using a formula. The syntax is a bracketed, +comma-separated syntax like the following: + +.. code-block:: LAMMPS + + variable myvec vector [1,3.5,7,10.2] + +The 3rd argument formula is replaced by the vector values in brackets, +separated by commas. This example creates a 4-length vector with +specific numeric values, each of which can be specified as an integer +or floating point value. Note that while whitespace can be added +before or after individual values, no other mathematical operations +can be specified. E.g. "3*10" or "3*v_abc" are not valid vector +elements, nor is "10*[1,2,3,4]" valid for the entire vector. + +Unlike vector variables specified with formulas, this vector variable +is static; its length and values never changes. Its values can be +used in other commands (including vector-style variables specified +with formulas) via the usual syntax for accessing individual vector +elements or the entire vector. + +---------- + Immediate Evaluation of Variables """"""""""""""""""""""""""""""""" @@ -1285,18 +1356,19 @@ with a leading $ sign (e.g. $x or ${abc}) versus with a leading "v\_" (e.g. v_x or v_abc). The former can be used in any input script command, including a variable command. The input script parser evaluates the reference variable immediately and substitutes its value -into the command. As explained on the :doc:`Commands parse ` doc page, you can also use un-named -"immediate" variables for this purpose. For example, a string like -this $((xlo+xhi)/2+sqrt(v_area)) in an input script command evaluates -the string between the parenthesis as an equal-style variable formula. +into the command. As explained on the :doc:`Commands parse +` doc page, you can also use un-named "immediate" +variables for this purpose. For example, a string like this +$((xlo+xhi)/2+sqrt(v_area)) in an input script command evaluates the +string between the parenthesis as an equal-style variable formula. Referencing a variable with a leading "v\_" is an optional or required -kind of argument for some commands (e.g. the :doc:`fix ave/chunk ` or :doc:`dump custom ` or -:doc:`thermo_style ` commands) if you wish it to evaluate -a variable periodically during a run. It can also be used in a -variable formula if you wish to reference a second variable. The -second variable will be evaluated whenever the first variable is -evaluated. +kind of argument for some commands (e.g. the :doc:`fix ave/chunk +` or :doc:`dump custom ` or :doc:`thermo_style +` commands) if you wish it to evaluate a variable +periodically during a run. It can also be used in a variable formula +if you wish to reference a second variable. The second variable will +be evaluated whenever the first variable is evaluated. As an example, suppose you use this command in your input script to define the variable "v" as @@ -1309,8 +1381,9 @@ before a run where the simulation box size changes. You might think this will assign the initial volume to the variable "v". That is not the case. Rather it assigns a formula which evaluates the volume (using the thermo_style keyword "vol") to the variable "v". If you -use the variable "v" in some other command like :doc:`fix ave/time ` then the current volume of the box will be -evaluated continuously during the run. +use the variable "v" in some other command like :doc:`fix ave/time +` then the current volume of the box will be evaluated +continuously during the run. If you want to store the initial volume of the system, you can do it this way: @@ -1347,132 +1420,75 @@ will occur when the formula for "vratio" is evaluated later. Variable Accuracy """"""""""""""""" -Obviously, LAMMPS attempts to evaluate variables containing formulas -(\ *equal* and *atom* style variables) accurately whenever the -evaluation is performed. Depending on what is included in the -formula, this may require invoking a :doc:`compute `, either -directly or indirectly via a thermo keyword, or accessing a value -previously calculated by a compute, or accessing a value calculated -and stored by a :doc:`fix `. If the compute is one that calculates -the pressure or energy of the system, then these quantities need to be -tallied during the evaluation of the interatomic potentials (pair, -bond, etc) on timesteps that the variable will need the values. +Obviously, LAMMPS attempts to evaluate variables which contain +formulas (\ *equal* and *vector* and *atom* style variables) +accurately whenever the evaluation is performed. Depending on what is +included in the formula, this may require invoking a :doc:`compute +`, either directly or indirectly via a thermo keyword, or +accessing a value previously calculated by a compute, or accessing a +value calculated and stored by a :doc:`fix `. If the compute is +one that calculates the energy or pressure of the system, then the +corresponding energy or virial quantities need to be tallied during +the evaluation of the interatomic potentials (pair, bond, etc) on any +timestep that the variable needs the tallies. An input script can +also request variables be evaluated before or after or in between +runs, e.g. by including them in a :doc:`print ` command. -LAMMPS keeps track of all of this during a :doc:`run ` or :doc:`energy minimization `. An error will be generated if you -attempt to evaluate a variable on timesteps when it cannot produce -accurate values. For example, if a :doc:`thermo_style custom ` command prints a variable which accesses -values stored by a :doc:`fix ave/time ` command and the -timesteps on which thermo output is generated are not multiples of the -averaging frequency used in the fix command, then an error will occur. +LAMMPS keeps track of all of this as it performs a doc:`run ` or +:doc:`minimize ` simulation, as well as in between +simulations. An error will be generated if you attempt to evaluate a +variable when LAMMPS knows it cannot produce accurate values. For +example, if a :doc:`thermo_style custom ` command prints +a variable which accesses values stored by a :doc:`fix ave/time +` command and the timesteps on which thermo output is +generated are not multiples of the averaging frequency used in the fix +command, then an error will occur. -An input script can also request variables be evaluated before or -after or in between runs, e.g. by including them in a -:doc:`print ` command. In this case, if a compute is needed to -evaluate a variable (either directly or indirectly), LAMMPS will not -invoke the compute, but it will use a value previously calculated by -the compute, and can do this only if it was invoked on the current -timestep. Fixes will always provide a quantity needed by a variable, -but the quantity may or may not be current. This leads to one of -three kinds of behavior: +However, there are two special cases to be aware when a variable +requires invocation of a compute (directly or indirectly). The first +is if the variable is evaluated before the first doc:`run ` or +:doc:`minimize ` command in the input script. In this case, +LAMMPS will generate an error. This is because many computes require +initializations which have not yet taken place. One example is the +calculation of degrees of freedom for temperature computes. Another +example are the computes mentioned above which require tallying of +energy or virial quantities; these values are not tallied until the +first simulation begins. -(1) The variable may be evaluated accurately. If it contains -references to a compute or fix, and these values were calculated on -the last timestep of a preceding run, then they will be accessed and -used by the variable and the result will be accurate. +The second special case is when a variable that depends on a compute +is evaluated in between doc:`run ` or :doc:`minimize ` +commands. It is possible for other input script commands issued +following the previous run, but before the variable is evaluated, to +change the system. For example, the doc:`delete_atoms ` +command could be used to remove atoms. Since the compute will not +re-initialize itself until the next simulation or it may depend on +energy/virial computations performed before the system was changed, it +will potentially generate an incorrect answer when evaluated. Note +that LAMMPS will not generate an error in this case; the evaluated +variable may simply be incorrect. -(2) LAMMPS may not be able to evaluate the variable and will generate -an error message stating so. For example, if the variable requires a -quantity from a :doc:`compute ` that has not been invoked on -the current timestep, LAMMPS will generate an error. This means, for -example, that such a variable cannot be evaluated before the first run -has occurred. Likewise, in between runs, a variable containing a -compute cannot be evaluated unless the compute was invoked on the last -timestep of the preceding run, e.g. by thermodynamic output. - -One way to get around this problem is to perform a 0-timestep run -before using the variable. For example, these commands +The way to get around both of these special cases is to perform a +0-timestep run before evaluating the variable. For example, these +commands .. code-block:: LAMMPS - variable t equal temp - print "Initial temperature = $t" + # delete_atoms random fraction 0.5 yes all NULL 49839 + # run 0 + variable t equal temp # this thermo keyword invokes a temperature compute + print "Temperature of system = $t" run 1000 -will generate an error if the run is the first run specified in the -input script, because generating a value for the "t" variable requires -a compute for calculating the temperature to be invoked. +will generate an error if the "run 1000" command is the first +simulation in the input script. If there were a previous run, these +commands will print the correct temperature of the system. But if the +:doc:`delete_atoms ` command is uncommented, the printed +temperature will be incorrect, because information stored by +temperature compute is no longer valid. -However, this sequence of commands would be fine: - -.. code-block:: LAMMPS - - run 0 - variable t equal temp - print "Initial temperature = $t" - run 1000 - -The 0-timestep run initializes and invokes various computes, including -the one for temperature, so that the value it stores is current and -can be accessed by the variable "t" after the run has completed. Note -that a 0-timestep run does not alter the state of the system, so it -does not change the input state for the 1000-timestep run that -follows. Also note that the 0-timestep run must actually use and -invoke the compute in question (e.g. via :doc:`thermo ` or -:doc:`dump ` output) in order for it to enable the compute to be -used in a variable after the run. Thus if you are trying to print a -variable that uses a compute you have defined, you can ensure it is -invoked on the last timestep of the preceding run by including it in -thermodynamic output. - -Unlike computes, :doc:`fixes ` will never generate an error if -their values are accessed by a variable in between runs. They always -return some value to the variable. However, the value may not be what -you expect if the fix has not yet calculated the quantity of interest -or it is not current. For example, the :doc:`fix indent ` -command stores the force on the indenter. But this is not computed -until a run is performed. Thus if a variable attempts to print this -value before the first run, zeroes will be output. Again, performing -a 0-timestep run before printing the variable has the desired effect. - -(3) The variable may be evaluated incorrectly and LAMMPS may have no -way to detect this has occurred. Consider the following sequence of -commands: - -.. code-block:: LAMMPS - - pair_coeff 1 1 1.0 1.0 - run 1000 - pair_coeff 1 1 1.5 1.0 - variable e equal pe - print "Final potential energy = $e" - -The first run is performed using one setting for the pairwise -potential defined by the :doc:`pair_style ` and -:doc:`pair_coeff ` commands. The potential energy is -evaluated on the final timestep and stored by the :doc:`compute pe -` compute (this is done by the :doc:`thermo_style -` command). Then a pair coefficient is changed, -altering the potential energy of the system. When the potential -energy is printed via the "e" variable, LAMMPS will use the potential -energy value stored by the :doc:`compute pe ` compute, -thinking it is current. There are many other commands which could -alter the state of the system between runs, causing a variable to -evaluate incorrectly. - -The solution to this issue is the same as for case (2) above, namely -perform a 0-timestep run before the variable is evaluated to ensure -the system is up-to-date. For example, this sequence of commands -would print a potential energy that reflected the changed pairwise -coefficient: - -.. code-block:: LAMMPS - - pair_coeff 1 1 1.0 1.0 - run 1000 - pair_coeff 1 1 1.5 1.0 - run 0 - variable e equal pe - print "Final potential energy = $e" +Both these issues are resolved, if the "run 0" command is uncommented. +This is because the "run 0" simulation will initialize (or +re-initialize) the temperature compute correctly. ---------- @@ -1482,11 +1498,12 @@ Restrictions Indexing any formula element by global atom ID, such as an atom value, requires the :doc:`atom style ` to use a global mapping in order to look up the vector indices. By default, only atom styles -with molecular information create global maps. The :doc:`atom_modify map ` command can override the default, e.g. for +with molecular information create global maps. The :doc:`atom_modify +map ` command can override the default, e.g. for atomic-style atom styles. -All *universe*\ - and *uloop*\ -style variables defined in an input script -must have the same number of values. +All *universe*\ - and *uloop*\ -style variables defined in an input +script must have the same number of values. Related commands """""""""""""""" diff --git a/doc/utils/check-styles.py b/doc/utils/check-styles.py index 3015ece7a9..d9f7381473 100644 --- a/doc/utils/check-styles.py +++ b/doc/utils/check-styles.py @@ -227,6 +227,8 @@ for header in headers: register_style(reader,style,info) elif m[0] == 'Region': register_style(region,style,info) + elif m[0] == 'GranSubMod': + pass # ignore GranSubMod styles for now else: print("Skipping over: ",m) diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt index a7a03e6e41..3f7bc065d0 100644 --- a/doc/utils/requirements.txt +++ b/doc/utils/requirements.txt @@ -1,8 +1,8 @@ -Sphinx < 7.0.0 +Sphinx >= 5.3.0, <7.1.0 sphinxcontrib-spelling -sphinxcontrib-jquery >=3.0.0 +sphinxcontrib-jquery git+https://github.com/akohlmey/sphinx-fortran@parallel-read -sphinx_tabs +git+https://github.com/executablebooks/sphinx-tabs@v3.4.1 breathe Pygments six diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/__init__.py b/doc/utils/sphinx-config/_themes/lammps_theme/__init__.py index 16935585b0..458d105363 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/__init__.py +++ b/doc/utils/sphinx-config/_themes/lammps_theme/__init__.py @@ -12,7 +12,7 @@ from sphinx.locale import _ from sphinx.util.logging import getLogger -__version__ = '1.1.1' +__version__ = '1.2.0' __version_full__ = __version__ logger = getLogger(__name__) @@ -40,15 +40,24 @@ def extend_html_context(app, pagename, templatename, context, doctree): # See http://www.sphinx-doc.org/en/stable/theming.html#distribute-your-theme-as-a-python-package def setup(app): if python_version[0] < 3: - logger.warning("Python 2 is deprecated with sphinx_rtd_theme, update to Python 3") + logger.warning("Python 2 is deprecated with lammps_theme, update to Python 3") app.require_sphinx('1.6') if sphinx_version <= (2, 0, 0): - logger.warning("Sphinx 1.x is deprecated with sphinx_rtd_theme, update to Sphinx 2.x or greater") + logger.warning("Sphinx 1.x is deprecated with lammps_theme, update to Sphinx 2.x or greater") if not app.config.html_experimental_html5_writer: - logger.warning("'html4_writer' is deprecated with sphinx_rtd_theme") + logger.warning("'html4_writer' is deprecated with lammps_theme") else: if app.config.html4_writer: - logger.warning("'html4_writer' is deprecated with sphinx_rtd_theme") + logger.warning("'html4_writer' is deprecated with lammps_theme") + + # Since Sphinx 6, jquery isn't bundled anymore and we need to ensure that + # the sphinxcontrib-jquery extension is enabled. + # See: https://dev.readthedocs.io/en/latest/design/sphinx-jquery.html + if sphinx_version >= (6, 0, 0): + # Documentation of Sphinx guarantees that an extension is added and + # enabled at most once. + # See: https://www.sphinx-doc.org/en/master/extdev/appapi.html#sphinx.application.Sphinx.setup_extension + app.setup_extension("sphinxcontrib.jquery") # Register the theme that can be referenced without adding a theme path app.add_html_theme('lammps_theme', path.abspath(path.dirname(__file__))) diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html b/doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html index f672cf097a..96ee0286bd 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html +++ b/doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html @@ -22,7 +22,7 @@
    {%- block breadcrumbs %} -
    • +
    • {%- for doc in parents %}
  • {{ doc.title }}
    • {%- endfor %} diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/footer.html b/doc/utils/sphinx-config/_themes/lammps_theme/footer.html index 77e826a505..7b831c1f99 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/footer.html +++ b/doc/utils/sphinx-config/_themes/lammps_theme/footer.html @@ -60,4 +60,3 @@ {%- block extrafooter %} {% endblock %} - diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/layout.html b/doc/utils/sphinx-config/_themes/lammps_theme/layout.html index 260279a2e5..83fdb7054b 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/layout.html +++ b/doc/utils/sphinx-config/_themes/lammps_theme/layout.html @@ -40,14 +40,14 @@ {%- endfor -%} - {#- FAVICON #} - {%- if favicon %} - {%- if sphinx_version_info < (4, 0) -%} - - {%- else %} - - {%- endif %} - {%- endif -%} + {#- FAVICON + favicon_url is the only context var necessary since Sphinx 4. + In Sphinx<4, we use favicon but need to prepend path info. + #} + {%- set _favicon_url = favicon_url | default(pathto('_static/' + (favicon or ""), 1)) %} + {%- if favicon_url or favicon %} + + {%- endif %} {#- CANONICAL URL (deprecated) #} {%- if theme_canonical_url and not pageurl %} @@ -133,27 +133,20 @@
    {%- block sidebartitle %} - {%- if logo and theme_logo_only %} - - {%- else %} - {{ project }} - {%- endif %} - - {%- if logo %} - {#- Not strictly valid HTML, but it's the only way to display/scale - it properly, without weird scripting or heaps of work - #} - {%- if sphinx_version_info < (4, 0) -%} - - {%- else %} - + {# the logo helper function was removed in Sphinx 6 and deprecated since Sphinx 4 #} + {# the master_doc variable was renamed to root_doc in Sphinx 4 (master_doc still exists in later Sphinx versions) #} + {%- set _logo_url = logo_url|default(pathto('_static/' + (logo or ""), 1)) %} + {%- set _root_doc = root_doc|default(master_doc) %} + + {% if not theme_logo_only %}{{ project }}{% endif %} + {%- if logo or logo_url %} + {%- endif %} - {%- endif %} {%- if theme_display_version %} -
    Version: {{ current_version }}
    -
    git info: {{ release }}
    +
    Version: {{ current_version }}
    +
    git info: {{ release }}
    {%- endif %} {%- include "searchbox.html" %} diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.mo deleted file mode 100644 index 8df1502583..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.po deleted file mode 100644 index 6e19494d24..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,136 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# Tom Kunze , 2019 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Tom Kunze , 2019\n" -"Language-Team: German (https://www.transifex.com/readthedocs/teams/101354/de/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: de\n" -"Plural-Forms: nplurals=2; plural=(n != 1);\n" - -#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 -msgid "Edit on GitHub" -msgstr "Auf GitHub bearbeiten" - -#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46 -msgid "Edit on Bitbucket" -msgstr "Auf Bitbucket bearbeiten" - -#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53 -msgid "Edit on GitLab" -msgstr "Auf GitLab bearbeiten" - -#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58 -msgid "View page source" -msgstr "Quelltext anzeigen" - -#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6 -msgid "Previous" -msgstr "Zurück" - -#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9 -msgid "Next" -msgstr "Weiter" - -#. Build is a noun, not a verb -#: sphinx_rtd_theme/footer.html:30 -msgid "Build" -msgstr "Build" - -#: sphinx_rtd_theme/footer.html:41 -#, python-format -msgid "Last updated on %(last_updated)s." -msgstr "Zuletzt aktualisiert am %(last_updated)s." - -#. the variable "sphinx_web" is a link to the Sphinx project documentation -#. with -#. the text "Sphinx" -#: sphinx_rtd_theme/footer.html:53 -#, python-format -msgid "Built with %(sphinx_web)s using a" -msgstr "Erstellt mit %(sphinx_web)s mit einem" - -#. this is always used as "provided by Read the Docs", and should not imply -#. Read the Docs is an author of the generated documentation. -#: sphinx_rtd_theme/footer.html:57 -#, python-format -msgid "provided by %(readthedocs_web)s" -msgstr "bereitgestellt von %(readthedocs_web)s" - -#: sphinx_rtd_theme/layout.html:97 -#, python-format -msgid "Search within %(docstitle)s" -msgstr "%(docstitle)s durchsuchen" - -#: sphinx_rtd_theme/layout.html:105 -msgid "About these documents" -msgstr "Über diese Dokumentation" - -#: sphinx_rtd_theme/layout.html:108 -msgid "Index" -msgstr "Index" - -#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11 -msgid "Search" -msgstr "Suche" - -#: sphinx_rtd_theme/layout.html:114 -msgid "Copyright" -msgstr "Copyright" - -#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149 -msgid "Logo" -msgstr "Logo" - -#: sphinx_rtd_theme/search.html:31 -msgid "Please activate JavaScript to enable the search functionality." -msgstr "Bitte aktiviere JavaScript, um die Suchfunktion zu nutzen." - -#. Search is a noun, not a verb -#: sphinx_rtd_theme/search.html:39 -msgid "Search Results" -msgstr "Suchergebnisse" - -#: sphinx_rtd_theme/search.html:41 -msgid "" -"Your search did not match any documents. Please make sure that all words are" -" spelled correctly and that you've selected enough categories." -msgstr "" -"Es wurden keine mit deiner Suchanfrage übereinstimmenden Dokumente gefunden." -" Achte darauf, dass alle Wörter richtig geschrieben sind und dass genug " -"Kategorien ausgewählt sind." - -#: sphinx_rtd_theme/searchbox.html:4 -msgid "Search docs" -msgstr "Dokumentation durchsuchen" - -#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11 -msgid "Versions" -msgstr "Versionen" - -#. The phrase "Read the Docs" is not translated -#: sphinx_rtd_theme/versions.html:24 -msgid "On Read the Docs" -msgstr "Auf Read the Docs" - -#: sphinx_rtd_theme/versions.html:26 -msgid "Project Home" -msgstr "Projektübersicht" - -#: sphinx_rtd_theme/versions.html:29 -msgid "Builds" -msgstr "Builds" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.mo index e5f037df53..32f52d7af6 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.po index a07afad690..2ac34f5001 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.po @@ -8,7 +8,7 @@ msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" +"POT-Creation-Date: 2023-02-06 15:36+0100\n" "PO-Revision-Date: 2019-07-16 15:43-0600\n" "Last-Translator: FULL NAME \n" "Language: en\n" @@ -17,7 +17,7 @@ msgstr "" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=utf-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" +"Generated-By: Babel 2.11.0\n" #. This is an ARIA section label for page links, including previous/next page #. link and links to GitHub/GitLab/etc. @@ -126,18 +126,18 @@ msgstr "" msgid "Copyright" msgstr "" -#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149 +#: sphinx_rtd_theme/layout.html:143 msgid "Logo" msgstr "" #. This is an ARIA section label for the main navigation menu -#: sphinx_rtd_theme/layout.html:173 +#: sphinx_rtd_theme/layout.html:166 msgid "Navigation menu" msgstr "" #. This is an ARIA section label for the navigation menu that is visible when #. viewing the page on mobile devices -#: sphinx_rtd_theme/layout.html:195 +#: sphinx_rtd_theme/layout.html:188 msgid "Mobile navigation menu" msgstr "" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.mo deleted file mode 100644 index 7c6be348b8..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.po deleted file mode 100644 index 6042ab67ca..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,169 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# Anthony , 2019 -# Radina Matic , 2021 -# Leonardo J. Caballero G. , 2022 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Leonardo J. Caballero G. , 2022\n" -"Language-Team: Spanish (https://www.transifex.com/readthedocs/teams/101354/es/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: es\n" -"Plural-Forms: nplurals=3; plural=n == 1 ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n" - -#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 -msgid "Edit on GitHub" -msgstr "Editar en GitHub" - -#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46 -msgid "Edit on Bitbucket" -msgstr "Editar en Bitbucket" - -#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53 -msgid "Edit on GitLab" -msgstr "Editar en GitLab" - -#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58 -msgid "View page source" -msgstr "Ver código fuente de la página" - -#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6 -msgid "Previous" -msgstr "Anterior" - -#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9 -msgid "Next" -msgstr "Siguiente" - -#. This is an ARIA section label for the footer section of the page. -#: sphinx_rtd_theme/footer.html:4 -msgid "Footer" -msgstr "Pie de página" - -#: sphinx_rtd_theme/footer.html:21 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Derechos de autor %(copyright)s." - -#: sphinx_rtd_theme/footer.html:23 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Derechos de autor %(copyright)s." - -#. Build is a noun, not a verb -#: sphinx_rtd_theme/footer.html:30 -msgid "Build" -msgstr "Compilación" - -#. the phrase "revision" comes from Git, referring to a commit -#: sphinx_rtd_theme/footer.html:36 -msgid "Revision" -msgstr "Revisión" - -#: sphinx_rtd_theme/footer.html:41 -#, python-format -msgid "Last updated on %(last_updated)s." -msgstr "Actualizado por última vez el %(last_updated)s." - -#. the variable "sphinx_web" is a link to the Sphinx project documentation -#. with -#. the text "Sphinx" -#: sphinx_rtd_theme/footer.html:53 -#, python-format -msgid "Built with %(sphinx_web)s using a" -msgstr "Compilado con %(sphinx_web)s usando un" - -#. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documentation -#: sphinx_rtd_theme/footer.html:55 -msgid "theme" -msgstr "tema" - -#. this is always used as "provided by Read the Docs", and should not imply -#. Read the Docs is an author of the generated documentation. -#: sphinx_rtd_theme/footer.html:57 -#, python-format -msgid "provided by %(readthedocs_web)s" -msgstr "proporcionado por %(readthedocs_web)s" - -#: sphinx_rtd_theme/layout.html:97 -#, python-format -msgid "Search within %(docstitle)s" -msgstr "Buscar en %(docstitle)s" - -#: sphinx_rtd_theme/layout.html:105 -msgid "About these documents" -msgstr "Sobre esta documentación" - -#: sphinx_rtd_theme/layout.html:108 -msgid "Index" -msgstr "Índice" - -#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11 -msgid "Search" -msgstr "Búsqueda" - -#: sphinx_rtd_theme/layout.html:114 -msgid "Copyright" -msgstr "Derechos de autor" - -#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149 -msgid "Logo" -msgstr "Logotipo" - -#: sphinx_rtd_theme/search.html:31 -msgid "Please activate JavaScript to enable the search functionality." -msgstr "" -"Por favor, active JavaScript para habilitar la funcionalidad de búsqueda." - -#. Search is a noun, not a verb -#: sphinx_rtd_theme/search.html:39 -msgid "Search Results" -msgstr "Resultados de la búsqueda" - -#: sphinx_rtd_theme/search.html:41 -msgid "" -"Your search did not match any documents. Please make sure that all words are" -" spelled correctly and that you've selected enough categories." -msgstr "" -"Su búsqueda no coincide con ningún documento. Por favor, asegúrese de que " -"todas las palabras estén correctamente escritas y que usted haya " -"seleccionado las suficientes categorías." - -#: sphinx_rtd_theme/searchbox.html:4 -msgid "Search docs" -msgstr "Buscar documentos" - -#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11 -msgid "Versions" -msgstr "Versiones" - -#: sphinx_rtd_theme/versions.html:17 -msgid "Downloads" -msgstr "Descargas" - -#. The phrase "Read the Docs" is not translated -#: sphinx_rtd_theme/versions.html:24 -msgid "On Read the Docs" -msgstr "En Read the Docs" - -#: sphinx_rtd_theme/versions.html:26 -msgid "Project Home" -msgstr "Página de Proyecto" - -#: sphinx_rtd_theme/versions.html:29 -msgid "Builds" -msgstr "Compilaciones" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.mo deleted file mode 100644 index d1ff7983d3..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.po deleted file mode 100644 index 61b931d3b7..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,166 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# Anthony , 2020 -# Ivar Smolin , 2021 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Ivar Smolin , 2021\n" -"Language-Team: Estonian (https://www.transifex.com/readthedocs/teams/101354/et/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: et\n" -"Plural-Forms: nplurals=2; plural=(n != 1);\n" - -#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 -msgid "Edit on GitHub" -msgstr "Muuda GitHubis" - -#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46 -msgid "Edit on Bitbucket" -msgstr "Muuda Bitbucketis" - -#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53 -msgid "Edit on GitLab" -msgstr "Muuda GitLabis" - -#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58 -msgid "View page source" -msgstr "Vaata lehe lähtekoodi" - -#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6 -msgid "Previous" -msgstr "Eelmine" - -#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9 -msgid "Next" -msgstr "Järgmine" - -#. This is an ARIA section label for the footer section of the page. -#: sphinx_rtd_theme/footer.html:4 -msgid "Footer" -msgstr "Jalus" - -#: sphinx_rtd_theme/footer.html:21 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Autoriõigus %(copyright)s." - -#: sphinx_rtd_theme/footer.html:23 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Autoriõigus %(copyright)s." - -#. Build is a noun, not a verb -#: sphinx_rtd_theme/footer.html:30 -msgid "Build" -msgstr "Ehitus" - -#. the phrase "revision" comes from Git, referring to a commit -#: sphinx_rtd_theme/footer.html:36 -msgid "Revision" -msgstr "Redaktsioon" - -#: sphinx_rtd_theme/footer.html:41 -#, python-format -msgid "Last updated on %(last_updated)s." -msgstr "Viimati uuendatud %(last_updated)s." - -#. the variable "sphinx_web" is a link to the Sphinx project documentation -#. with -#. the text "Sphinx" -#: sphinx_rtd_theme/footer.html:53 -#, python-format -msgid "Built with %(sphinx_web)s using a" -msgstr "Ehitatud %(sphinx_web)s'iga," - -#. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documentation -#: sphinx_rtd_theme/footer.html:55 -msgid "theme" -msgstr "kujundusteema" - -#. this is always used as "provided by Read the Docs", and should not imply -#. Read the Docs is an author of the generated documentation. -#: sphinx_rtd_theme/footer.html:57 -#, python-format -msgid "provided by %(readthedocs_web)s" -msgstr "on loonud %(readthedocs_web)s" - -#: sphinx_rtd_theme/layout.html:97 -#, python-format -msgid "Search within %(docstitle)s" -msgstr "Otsi dokumendist %(docstitle)s" - -#: sphinx_rtd_theme/layout.html:105 -msgid "About these documents" -msgstr "Nende dokumentide kirjeldused" - -#: sphinx_rtd_theme/layout.html:108 -msgid "Index" -msgstr "Indeks" - -#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11 -msgid "Search" -msgstr "Otsing" - -#: sphinx_rtd_theme/layout.html:114 -msgid "Copyright" -msgstr "Autoriõigus" - -#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149 -msgid "Logo" -msgstr "Logo" - -#: sphinx_rtd_theme/search.html:31 -msgid "Please activate JavaScript to enable the search functionality." -msgstr "Otsimisfunktsiooni lubamiseks aktiveeri palun JavaScript" - -#. Search is a noun, not a verb -#: sphinx_rtd_theme/search.html:39 -msgid "Search Results" -msgstr "Otsingu tulemused" - -#: sphinx_rtd_theme/search.html:41 -msgid "" -"Your search did not match any documents. Please make sure that all words are" -" spelled correctly and that you've selected enough categories." -msgstr "" -"Sinu otsingule ei vastanud ükski dokument. Palun veendu, et kõik sisestatud " -"sõnad on õigesti kirjutatud ja sa oled valikud piisaval hulgal kategooriaid." - -#: sphinx_rtd_theme/searchbox.html:4 -msgid "Search docs" -msgstr "Otsi dokumente" - -#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11 -msgid "Versions" -msgstr "Versioonid" - -#: sphinx_rtd_theme/versions.html:17 -msgid "Downloads" -msgstr "Allalaadimised" - -#. The phrase "Read the Docs" is not translated -#: sphinx_rtd_theme/versions.html:24 -msgid "On Read the Docs" -msgstr "Saidil Read the Docs" - -#: sphinx_rtd_theme/versions.html:26 -msgid "Project Home" -msgstr "Projekti kodu" - -#: sphinx_rtd_theme/versions.html:29 -msgid "Builds" -msgstr "Ehitused" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.mo deleted file mode 100644 index 7edee35641..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.po deleted file mode 100644 index c00a16449d..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,161 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# Anthony , 2021 -# Peyman M., 2022 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Peyman M., 2022\n" -"Language-Team: Persian (Iran) (https://www.transifex.com/readthedocs/teams/101354/fa_IR/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: fa_IR\n" -"Plural-Forms: nplurals=2; plural=(n > 1);\n" - -#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 -msgid "Edit on GitHub" -msgstr "ویرایش در GitHub" - -#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46 -msgid "Edit on Bitbucket" -msgstr "ویرایش در Bitbucket" - -#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53 -msgid "Edit on GitLab" -msgstr "ویرایش در GitLab" - -#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58 -msgid "View page source" -msgstr "نمایش متن منبع صفحه" - -#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6 -msgid "Previous" -msgstr "پیشین" - -#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9 -msgid "Next" -msgstr "بعدی" - -#: sphinx_rtd_theme/footer.html:21 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© حق انتشار %(copyright)s." - -#: sphinx_rtd_theme/footer.html:23 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© حق انتشار%(copyright)s." - -#. Build is a noun, not a verb -#: sphinx_rtd_theme/footer.html:30 -msgid "Build" -msgstr "ساخت" - -#. the phrase "revision" comes from Git, referring to a commit -#: sphinx_rtd_theme/footer.html:36 -msgid "Revision" -msgstr "بازبینی" - -#: sphinx_rtd_theme/footer.html:41 -#, python-format -msgid "Last updated on %(last_updated)s." -msgstr "آخرین بروز رسانی در %(last_updated)s ." - -#. the variable "sphinx_web" is a link to the Sphinx project documentation -#. with -#. the text "Sphinx" -#: sphinx_rtd_theme/footer.html:53 -#, python-format -msgid "Built with %(sphinx_web)s using a" -msgstr "ساخته شده با %(sphinx_web)s" - -#. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documentation -#: sphinx_rtd_theme/footer.html:55 -msgid "theme" -msgstr "پوسته" - -#. this is always used as "provided by Read the Docs", and should not imply -#. Read the Docs is an author of the generated documentation. -#: sphinx_rtd_theme/footer.html:57 -#, python-format -msgid "provided by %(readthedocs_web)s" -msgstr "تهیّه شده با %(readthedocs_web)s" - -#: sphinx_rtd_theme/layout.html:97 -#, python-format -msgid "Search within %(docstitle)s" -msgstr "جستجو در %(docstitle)s" - -#: sphinx_rtd_theme/layout.html:105 -msgid "About these documents" -msgstr "درباره این مستندات" - -#: sphinx_rtd_theme/layout.html:108 -msgid "Index" -msgstr "فهرست" - -#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11 -msgid "Search" -msgstr "جستجوی" - -#: sphinx_rtd_theme/layout.html:114 -msgid "Copyright" -msgstr "کپی رایت" - -#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149 -msgid "Logo" -msgstr "آرم" - -#: sphinx_rtd_theme/search.html:31 -msgid "Please activate JavaScript to enable the search functionality." -msgstr "لطفاً جاوا اسکریپت را فعّال کنید تا قابلیّت جستجو فعّال شود." - -#. Search is a noun, not a verb -#: sphinx_rtd_theme/search.html:39 -msgid "Search Results" -msgstr "نتایج جستجو" - -#: sphinx_rtd_theme/search.html:41 -msgid "" -"Your search did not match any documents. Please make sure that all words are" -" spelled correctly and that you've selected enough categories." -msgstr "" -"جستجوی شما با هیچ سندی مطابقت نداشت. لطفاً از درستی املای واژگان مطمئن شوید." -" هم‌چنین بررسی کنید آیا به اندازه کافی دسته بندی انتخاب کرده‌اید." - -#: sphinx_rtd_theme/searchbox.html:4 -msgid "Search docs" -msgstr "جستجوی مستندات" - -#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11 -msgid "Versions" -msgstr "نگارش‌ها" - -#: sphinx_rtd_theme/versions.html:17 -msgid "Downloads" -msgstr "بارگیری‌ها" - -#. The phrase "Read the Docs" is not translated -#: sphinx_rtd_theme/versions.html:24 -msgid "On Read the Docs" -msgstr "درباره‌ی خواندن مستندات" - -#: sphinx_rtd_theme/versions.html:26 -msgid "Project Home" -msgstr "صفحه خانگی پروژه" - -#: sphinx_rtd_theme/versions.html:29 -msgid "Builds" -msgstr "ساخت‌ها" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.mo deleted file mode 100644 index b127126bb1..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.po deleted file mode 100644 index 6d4f1cc85e..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,167 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# Anthony , 2020 -# Radina Matic , 2021 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Radina Matic , 2021\n" -"Language-Team: French (https://www.transifex.com/readthedocs/teams/101354/fr/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: fr\n" -"Plural-Forms: nplurals=3; plural=(n == 0 || n == 1) ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n" - -#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 -msgid "Edit on GitHub" -msgstr "Éditer sur GitHub" - -#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46 -msgid "Edit on Bitbucket" -msgstr "Éditer sur Bitbucket" - -#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53 -msgid "Edit on GitLab" -msgstr "Éditer sur GitLab" - -#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58 -msgid "View page source" -msgstr "Afficher la source de la page" - -#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6 -msgid "Previous" -msgstr "Précédent" - -#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9 -msgid "Next" -msgstr "Suivant" - -#. This is an ARIA section label for the footer section of the page. -#: sphinx_rtd_theme/footer.html:4 -msgid "Footer" -msgstr "Pied de page" - -#: sphinx_rtd_theme/footer.html:21 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Droits d'auteur %(copyright)s." - -#: sphinx_rtd_theme/footer.html:23 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Droits d'auteur %(copyright)s." - -#. Build is a noun, not a verb -#: sphinx_rtd_theme/footer.html:30 -msgid "Build" -msgstr "Compilation" - -#. the phrase "revision" comes from Git, referring to a commit -#: sphinx_rtd_theme/footer.html:36 -msgid "Revision" -msgstr "Révision" - -#: sphinx_rtd_theme/footer.html:41 -#, python-format -msgid "Last updated on %(last_updated)s." -msgstr "Dernière mise à jour le %(last_updated)s." - -#. the variable "sphinx_web" is a link to the Sphinx project documentation -#. with -#. the text "Sphinx" -#: sphinx_rtd_theme/footer.html:53 -#, python-format -msgid "Built with %(sphinx_web)s using a" -msgstr "Compilé avec %(sphinx_web)s en utilisant un" - -#. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documentation -#: sphinx_rtd_theme/footer.html:55 -msgid "theme" -msgstr "thème" - -#. this is always used as "provided by Read the Docs", and should not imply -#. Read the Docs is an author of the generated documentation. -#: sphinx_rtd_theme/footer.html:57 -#, python-format -msgid "provided by %(readthedocs_web)s" -msgstr "fourni par %(readthedocs_web)s" - -#: sphinx_rtd_theme/layout.html:97 -#, python-format -msgid "Search within %(docstitle)s" -msgstr "Rechercher dans %(docstitle)s" - -#: sphinx_rtd_theme/layout.html:105 -msgid "About these documents" -msgstr "À propos de cette documentation" - -#: sphinx_rtd_theme/layout.html:108 -msgid "Index" -msgstr "Index" - -#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11 -msgid "Search" -msgstr "Rechercher" - -#: sphinx_rtd_theme/layout.html:114 -msgid "Copyright" -msgstr "Droits d'auteur" - -#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149 -msgid "Logo" -msgstr "Logo" - -#: sphinx_rtd_theme/search.html:31 -msgid "Please activate JavaScript to enable the search functionality." -msgstr "Activez JavaScript pour accéder à la fonction de recherche." - -#. Search is a noun, not a verb -#: sphinx_rtd_theme/search.html:39 -msgid "Search Results" -msgstr "Résultats de la recherche" - -#: sphinx_rtd_theme/search.html:41 -msgid "" -"Your search did not match any documents. Please make sure that all words are" -" spelled correctly and that you've selected enough categories." -msgstr "" -"Votre recherche ne correspond à aucun document. Assurez-vous que tous les " -"mots sont correctement orthographiés et que vous avez sélectionné " -"suffisamment de catégories." - -#: sphinx_rtd_theme/searchbox.html:4 -msgid "Search docs" -msgstr "Rechercher docs" - -#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11 -msgid "Versions" -msgstr "Versions" - -#: sphinx_rtd_theme/versions.html:17 -msgid "Downloads" -msgstr "Téléchargements" - -#. The phrase "Read the Docs" is not translated -#: sphinx_rtd_theme/versions.html:24 -msgid "On Read the Docs" -msgstr "À propos de Read the Docs" - -#: sphinx_rtd_theme/versions.html:26 -msgid "Project Home" -msgstr "Accueil du projet" - -#: sphinx_rtd_theme/versions.html:29 -msgid "Builds" -msgstr "Compilations" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.mo deleted file mode 100644 index f87073181b..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.po deleted file mode 100644 index a84221b952..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,23 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# Ivan Bratović, 2022 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Ivan Bratović, 2022\n" -"Language-Team: Croatian (https://www.transifex.com/readthedocs/teams/101354/hr/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: hr\n" -"Plural-Forms: nplurals=3; plural=n%10==1 && n%100!=11 ? 0 : n%10>=2 && n%10<=4 && (n%100<10 || n%100>=20) ? 1 : 2;\n" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.mo deleted file mode 100644 index 701b175496..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.po deleted file mode 100644 index f6545b75c6..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,23 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# Balázs Úr, 2022 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Balázs Úr, 2022\n" -"Language-Team: Hungarian (https://www.transifex.com/readthedocs/teams/101354/hu/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: hu\n" -"Plural-Forms: nplurals=2; plural=(n != 1);\n" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.mo deleted file mode 100644 index 13703b4a91..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.po deleted file mode 100644 index f367b2b104..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,192 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# Anthony , 2021 -# Maurizio Paglia , 2021 -# albanobattistella , 2022 -# Benjamin Bach , 2022 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Benjamin Bach , 2022\n" -"Language-Team: Italian (https://www.transifex.com/readthedocs/teams/101354/it/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: it\n" -"Plural-Forms: nplurals=3; plural=n == 1 ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n" - -#. This is an ARIA section label for page links, including previous/next page -#. link and links to GitHub/GitLab/etc. -#: sphinx_rtd_theme/breadcrumbs.html:22 -msgid "Page navigation" -msgstr "Naviga tra le pagine" - -#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 -msgid "Edit on GitHub" -msgstr "Modifica su GitHub" - -#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46 -msgid "Edit on Bitbucket" -msgstr "Modifica su Bitbucket" - -#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53 -msgid "Edit on GitLab" -msgstr "Modifica su GitLab" - -#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58 -msgid "View page source" -msgstr "Visualizza sorgente pagina" - -#. This is an ARIA section label for sequential page links, such as previous -#. and next page links. -#: sphinx_rtd_theme/breadcrumbs.html:67 -msgid "Sequential page navigation" -msgstr "Naviga sequenzialmente tra le pagine" - -#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6 -msgid "Previous" -msgstr "Precedente" - -#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9 -msgid "Next" -msgstr "Prossimo" - -#. This is an ARIA section label for the footer section of the page. -#: sphinx_rtd_theme/footer.html:4 -msgid "Footer" -msgstr "Piè di pagina" - -#: sphinx_rtd_theme/footer.html:21 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Copyright %(copyright)s." - -#: sphinx_rtd_theme/footer.html:23 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Copyright %(copyright)s." - -#. Build is a noun, not a verb -#: sphinx_rtd_theme/footer.html:30 -msgid "Build" -msgstr "Rev." - -#. the phrase "revision" comes from Git, referring to a commit -#: sphinx_rtd_theme/footer.html:36 -msgid "Revision" -msgstr "Revisione" - -#: sphinx_rtd_theme/footer.html:41 -#, python-format -msgid "Last updated on %(last_updated)s." -msgstr "Ultimo aggiornamento il %(last_updated)s." - -#. the variable "sphinx_web" is a link to the Sphinx project documentation -#. with -#. the text "Sphinx" -#: sphinx_rtd_theme/footer.html:53 -#, python-format -msgid "Built with %(sphinx_web)s using a" -msgstr "Realizzato con %(sphinx_web)s usando un" - -#. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documentation -#: sphinx_rtd_theme/footer.html:55 -msgid "theme" -msgstr "tema" - -#. this is always used as "provided by Read the Docs", and should not imply -#. Read the Docs is an author of the generated documentation. -#: sphinx_rtd_theme/footer.html:57 -#, python-format -msgid "provided by %(readthedocs_web)s" -msgstr "fornito da %(readthedocs_web)s" - -#: sphinx_rtd_theme/layout.html:97 -#, python-format -msgid "Search within %(docstitle)s" -msgstr "Cerca in %(docstitle)s" - -#: sphinx_rtd_theme/layout.html:105 -msgid "About these documents" -msgstr "Nota sulla documentazione" - -#: sphinx_rtd_theme/layout.html:108 -msgid "Index" -msgstr "Indice" - -#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11 -msgid "Search" -msgstr "Ricerca" - -#: sphinx_rtd_theme/layout.html:114 -msgid "Copyright" -msgstr "Copyright" - -#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149 -msgid "Logo" -msgstr "Logo" - -#. This is an ARIA section label for the main navigation menu -#: sphinx_rtd_theme/layout.html:173 -msgid "Navigation menu" -msgstr "Menu di navigazione" - -#. This is an ARIA section label for the navigation menu that is visible when -#. viewing the page on mobile devices -#: sphinx_rtd_theme/layout.html:195 -msgid "Mobile navigation menu" -msgstr "Menu navigazione dispositivi mobili" - -#: sphinx_rtd_theme/search.html:31 -msgid "Please activate JavaScript to enable the search functionality." -msgstr "Devi attivare JavaScript per attivare la funzione di ricerca." - -#. Search is a noun, not a verb -#: sphinx_rtd_theme/search.html:39 -msgid "Search Results" -msgstr "Risultati della ricerca" - -#: sphinx_rtd_theme/search.html:41 -msgid "" -"Your search did not match any documents. Please make sure that all words are" -" spelled correctly and that you've selected enough categories." -msgstr "" -"La tua ricerca non ha prodotto nessun risultato. Assicurati di aver scritto " -"correttamente tutti i termini cercati e di aver selezionato sufficienti " -"categorie." - -#: sphinx_rtd_theme/searchbox.html:4 -msgid "Search docs" -msgstr "Cerca documenti" - -#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11 -msgid "Versions" -msgstr "Versioni" - -#: sphinx_rtd_theme/versions.html:17 -msgid "Downloads" -msgstr "Downloads" - -#. The phrase "Read the Docs" is not translated -#: sphinx_rtd_theme/versions.html:24 -msgid "On Read the Docs" -msgstr "Riguardo Read the Docs" - -#: sphinx_rtd_theme/versions.html:26 -msgid "Project Home" -msgstr "Home progetto" - -#: sphinx_rtd_theme/versions.html:29 -msgid "Builds" -msgstr "Rev." diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.mo deleted file mode 100644 index 71417415a5..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.po deleted file mode 100644 index 0b9752bc55..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,188 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# Tomas Straupis, 2021 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Tomas Straupis, 2021\n" -"Language-Team: Lithuanian (https://www.transifex.com/readthedocs/teams/101354/lt/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: lt\n" -"Plural-Forms: nplurals=4; plural=(n % 10 == 1 && (n % 100 > 19 || n % 100 < 11) ? 0 : (n % 10 >= 2 && n % 10 <=9) && (n % 100 > 19 || n % 100 < 11) ? 1 : n % 1 != 0 ? 2: 3);\n" - -#. This is an ARIA section label for page links, including previous/next page -#. link and links to GitHub/GitLab/etc. -#: sphinx_rtd_theme/breadcrumbs.html:22 -msgid "Page navigation" -msgstr "Puslapių navigacija" - -#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 -msgid "Edit on GitHub" -msgstr "Keisti GitHub'e" - -#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46 -msgid "Edit on Bitbucket" -msgstr "Keisti Bitbucket'e" - -#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53 -msgid "Edit on GitLab" -msgstr "Keisti GitLab'e" - -#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58 -msgid "View page source" -msgstr "Žiūrėti puslapio šaltinį" - -#. This is an ARIA section label for sequential page links, such as previous -#. and next page links. -#: sphinx_rtd_theme/breadcrumbs.html:67 -msgid "Sequential page navigation" -msgstr "Puslapių navigacija iš eilės" - -#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6 -msgid "Previous" -msgstr "Ankstesnis" - -#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9 -msgid "Next" -msgstr "Kitas" - -#. This is an ARIA section label for the footer section of the page. -#: sphinx_rtd_theme/footer.html:4 -msgid "Footer" -msgstr "Poraštė" - -#: sphinx_rtd_theme/footer.html:21 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Copyright %(copyright)s." - -#: sphinx_rtd_theme/footer.html:23 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Copyright %(copyright)s." - -#. Build is a noun, not a verb -#: sphinx_rtd_theme/footer.html:30 -msgid "Build" -msgstr "Surinkimas" - -#. the phrase "revision" comes from Git, referring to a commit -#: sphinx_rtd_theme/footer.html:36 -msgid "Revision" -msgstr "Versija" - -#: sphinx_rtd_theme/footer.html:41 -#, python-format -msgid "Last updated on %(last_updated)s." -msgstr "Atnaujinta %(last_updated)s." - -#. the variable "sphinx_web" is a link to the Sphinx project documentation -#. with -#. the text "Sphinx" -#: sphinx_rtd_theme/footer.html:53 -#, python-format -msgid "Built with %(sphinx_web)s using a" -msgstr "Surinkta su %(sphinx_web)s naudojant" - -#. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documentation -#: sphinx_rtd_theme/footer.html:55 -msgid "theme" -msgstr "temą" - -#. this is always used as "provided by Read the Docs", and should not imply -#. Read the Docs is an author of the generated documentation. -#: sphinx_rtd_theme/footer.html:57 -#, python-format -msgid "provided by %(readthedocs_web)s" -msgstr "pateiktą %(readthedocs_web)s" - -#: sphinx_rtd_theme/layout.html:97 -#, python-format -msgid "Search within %(docstitle)s" -msgstr "Ieškoti %(docstitle)s" - -#: sphinx_rtd_theme/layout.html:105 -msgid "About these documents" -msgstr "Apie šiuos dokumentus" - -#: sphinx_rtd_theme/layout.html:108 -msgid "Index" -msgstr "Indeksas" - -#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11 -msgid "Search" -msgstr "Paieška" - -#: sphinx_rtd_theme/layout.html:114 -msgid "Copyright" -msgstr "Autorių teisės" - -#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149 -msgid "Logo" -msgstr "Logo" - -#. This is an ARIA section label for the main navigation menu -#: sphinx_rtd_theme/layout.html:173 -msgid "Navigation menu" -msgstr "Navigacijos meniu" - -#. This is an ARIA section label for the navigation menu that is visible when -#. viewing the page on mobile devices -#: sphinx_rtd_theme/layout.html:195 -msgid "Mobile navigation menu" -msgstr "Mobilios navigacijos meniu" - -#: sphinx_rtd_theme/search.html:31 -msgid "Please activate JavaScript to enable the search functionality." -msgstr "Prašome įjungti JavaScript, kad veiktų paieškos funkcionalumas." - -#. Search is a noun, not a verb -#: sphinx_rtd_theme/search.html:39 -msgid "Search Results" -msgstr "Paieškos rezultatai" - -#: sphinx_rtd_theme/search.html:41 -msgid "" -"Your search did not match any documents. Please make sure that all words are" -" spelled correctly and that you've selected enough categories." -msgstr "" -"Jūsų paieškai neatitiko nei vienas dokumentas. Prašome įsitikinti, kad visi " -"žodžiai parašyti teisingai ir kad parinkote pakankamai kategorijų." - -#: sphinx_rtd_theme/searchbox.html:4 -msgid "Search docs" -msgstr "Ieškoti dokumentuose" - -#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11 -msgid "Versions" -msgstr "Versijos" - -#: sphinx_rtd_theme/versions.html:17 -msgid "Downloads" -msgstr "Atsisiuntimai" - -#. The phrase "Read the Docs" is not translated -#: sphinx_rtd_theme/versions.html:24 -msgid "On Read the Docs" -msgstr "Apie Read the Docs" - -#: sphinx_rtd_theme/versions.html:26 -msgid "Project Home" -msgstr "Projekto namai" - -#: sphinx_rtd_theme/versions.html:29 -msgid "Builds" -msgstr "Surinkimai" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.mo deleted file mode 100644 index 1fb5be97d1..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.po deleted file mode 100644 index 05f65b695a..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,188 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# Jesse Tan, 2021 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Jesse Tan, 2021\n" -"Language-Team: Dutch (https://www.transifex.com/readthedocs/teams/101354/nl/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: nl\n" -"Plural-Forms: nplurals=2; plural=(n != 1);\n" - -#. This is an ARIA section label for page links, including previous/next page -#. link and links to GitHub/GitLab/etc. -#: sphinx_rtd_theme/breadcrumbs.html:22 -msgid "Page navigation" -msgstr "Paginanavigatie" - -#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 -msgid "Edit on GitHub" -msgstr "Bewerk op GitHub" - -#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46 -msgid "Edit on Bitbucket" -msgstr "Bewerk op BitBucket" - -#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53 -msgid "Edit on GitLab" -msgstr "Bewerk op GitLab" - -#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58 -msgid "View page source" -msgstr "Bekijk paginabron" - -#. This is an ARIA section label for sequential page links, such as previous -#. and next page links. -#: sphinx_rtd_theme/breadcrumbs.html:67 -msgid "Sequential page navigation" -msgstr "Navigatie voor gerelateerde pagina's" - -#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6 -msgid "Previous" -msgstr "Vorige" - -#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9 -msgid "Next" -msgstr "Volgende" - -#. This is an ARIA section label for the footer section of the page. -#: sphinx_rtd_theme/footer.html:4 -msgid "Footer" -msgstr "Voettekst" - -#: sphinx_rtd_theme/footer.html:21 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Copyright %(copyright)s." - -#: sphinx_rtd_theme/footer.html:23 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Copyright %(copyright)s." - -#. Build is a noun, not a verb -#: sphinx_rtd_theme/footer.html:30 -msgid "Build" -msgstr "Bouwresultaat" - -#. the phrase "revision" comes from Git, referring to a commit -#: sphinx_rtd_theme/footer.html:36 -msgid "Revision" -msgstr "Revisie" - -#: sphinx_rtd_theme/footer.html:41 -#, python-format -msgid "Last updated on %(last_updated)s." -msgstr "Laatste update op %(last_updated)s." - -#. the variable "sphinx_web" is a link to the Sphinx project documentation -#. with -#. the text "Sphinx" -#: sphinx_rtd_theme/footer.html:53 -#, python-format -msgid "Built with %(sphinx_web)s using a" -msgstr "Gebouwd met %(sphinx_web)s met een" - -#. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documentation -#: sphinx_rtd_theme/footer.html:55 -msgid "theme" -msgstr "thema" - -#. this is always used as "provided by Read the Docs", and should not imply -#. Read the Docs is an author of the generated documentation. -#: sphinx_rtd_theme/footer.html:57 -#, python-format -msgid "provided by %(readthedocs_web)s" -msgstr "geleverd door %(readthedocs_web)s" - -#: sphinx_rtd_theme/layout.html:97 -#, python-format -msgid "Search within %(docstitle)s" -msgstr "Zoek binnen %(docstitle)s" - -#: sphinx_rtd_theme/layout.html:105 -msgid "About these documents" -msgstr "Over deze documenten" - -#: sphinx_rtd_theme/layout.html:108 -msgid "Index" -msgstr "Index" - -#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11 -msgid "Search" -msgstr "Zoek" - -#: sphinx_rtd_theme/layout.html:114 -msgid "Copyright" -msgstr "Copyright" - -#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149 -msgid "Logo" -msgstr "Logo" - -#. This is an ARIA section label for the main navigation menu -#: sphinx_rtd_theme/layout.html:173 -msgid "Navigation menu" -msgstr "Navigatiemenu" - -#. This is an ARIA section label for the navigation menu that is visible when -#. viewing the page on mobile devices -#: sphinx_rtd_theme/layout.html:195 -msgid "Mobile navigation menu" -msgstr "Navigatiemenu voor mobiel" - -#: sphinx_rtd_theme/search.html:31 -msgid "Please activate JavaScript to enable the search functionality." -msgstr "Zet JavaScript aan om de zoekfunctie mogelijk te maken." - -#. Search is a noun, not a verb -#: sphinx_rtd_theme/search.html:39 -msgid "Search Results" -msgstr "Zoekresultaten" - -#: sphinx_rtd_theme/search.html:41 -msgid "" -"Your search did not match any documents. Please make sure that all words are" -" spelled correctly and that you've selected enough categories." -msgstr "" -"Zoekpoging vond geen documenten. Zorg ervoor dat alle woorden correct zijn " -"gespeld en dat voldoende categorieën zijn geselecteerd." - -#: sphinx_rtd_theme/searchbox.html:4 -msgid "Search docs" -msgstr "Zoek in documentatie" - -#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11 -msgid "Versions" -msgstr "Versies" - -#: sphinx_rtd_theme/versions.html:17 -msgid "Downloads" -msgstr "Downloads" - -#. The phrase "Read the Docs" is not translated -#: sphinx_rtd_theme/versions.html:24 -msgid "On Read the Docs" -msgstr "Op Read the Docs" - -#: sphinx_rtd_theme/versions.html:26 -msgid "Project Home" -msgstr "Project Home" - -#: sphinx_rtd_theme/versions.html:29 -msgid "Builds" -msgstr "Bouwresultaten" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.mo deleted file mode 100644 index be3ecfe64b..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.po deleted file mode 100644 index cc80bba3b9..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,137 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# Michal Sniatala, 2021 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Michal Sniatala, 2021\n" -"Language-Team: Polish (https://www.transifex.com/readthedocs/teams/101354/pl/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: pl\n" -"Plural-Forms: nplurals=4; plural=(n==1 ? 0 : (n%10>=2 && n%10<=4) && (n%100<12 || n%100>14) ? 1 : n!=1 && (n%10>=0 && n%10<=1) || (n%10>=5 && n%10<=9) || (n%100>=12 && n%100<=14) ? 2 : 3);\n" - -#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 -msgid "Edit on GitHub" -msgstr "Edytuj na GitHub" - -#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46 -msgid "Edit on Bitbucket" -msgstr "Edytuj na Bitbucket" - -#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53 -msgid "Edit on GitLab" -msgstr "Edytuj na GitLab" - -#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58 -msgid "View page source" -msgstr "Zobacz źródło strony" - -#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6 -msgid "Previous" -msgstr "Poprzedni" - -#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9 -msgid "Next" -msgstr "Następny" - -#: sphinx_rtd_theme/footer.html:21 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Prawa zastrzeżone %(copyright)s." - -#: sphinx_rtd_theme/footer.html:23 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Prawa zastrzeżone %(copyright)s." - -#: sphinx_rtd_theme/footer.html:41 -#, python-format -msgid "Last updated on %(last_updated)s." -msgstr "Ostatnia aktualizacja %(last_updated)s." - -#. the variable "sphinx_web" is a link to the Sphinx project documentation -#. with -#. the text "Sphinx" -#: sphinx_rtd_theme/footer.html:53 -#, python-format -msgid "Built with %(sphinx_web)s using a" -msgstr "Zbudowano w %(sphinx_web)s używając" - -#. this is always used as "provided by Read the Docs", and should not imply -#. Read the Docs is an author of the generated documentation. -#: sphinx_rtd_theme/footer.html:57 -#, python-format -msgid "provided by %(readthedocs_web)s" -msgstr "dostarczone przez %(readthedocs_web)s" - -#: sphinx_rtd_theme/layout.html:97 -#, python-format -msgid "Search within %(docstitle)s" -msgstr "Szukaj w %(docstitle)s" - -#: sphinx_rtd_theme/layout.html:105 -msgid "About these documents" -msgstr "O tych dokumentach" - -#: sphinx_rtd_theme/layout.html:108 -msgid "Index" -msgstr "Indeks" - -#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11 -msgid "Search" -msgstr "Szukaj" - -#: sphinx_rtd_theme/layout.html:114 -msgid "Copyright" -msgstr "Prawa zastrzeżone" - -#: sphinx_rtd_theme/search.html:31 -msgid "Please activate JavaScript to enable the search functionality." -msgstr "" -"Proszę aktywować obsługę JavaScript, aby włączyć funkcję wyszukiwania." - -#. Search is a noun, not a verb -#: sphinx_rtd_theme/search.html:39 -msgid "Search Results" -msgstr "Wyniki wyszukiwania" - -#: sphinx_rtd_theme/search.html:41 -msgid "" -"Your search did not match any documents. Please make sure that all words are" -" spelled correctly and that you've selected enough categories." -msgstr "" -"Nie znaleziono szukanej frazy. Upewnij się, że wszystkie słowa są napisane " -"poprawnie i że wybrałeś wystarczającą liczbę kategorii." - -#: sphinx_rtd_theme/searchbox.html:4 -msgid "Search docs" -msgstr "Szukaj" - -#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11 -msgid "Versions" -msgstr "Wersje" - -#: sphinx_rtd_theme/versions.html:17 -msgid "Downloads" -msgstr "Pobrania" - -#. The phrase "Read the Docs" is not translated -#: sphinx_rtd_theme/versions.html:24 -msgid "On Read the Docs" -msgstr "Na Read the Docs" - -#: sphinx_rtd_theme/versions.html:26 -msgid "Project Home" -msgstr "Strona projektu" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.mo deleted file mode 100644 index ad78cec970..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.po deleted file mode 100644 index 5d540fe0f6..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,161 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# Ana Costa , 2021 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Ana Costa , 2021\n" -"Language-Team: Portuguese (https://www.transifex.com/readthedocs/teams/101354/pt/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: pt\n" -"Plural-Forms: nplurals=3; plural=(n == 0 || n == 1) ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n" - -#. This is an ARIA section label for page links, including previous/next page -#. link and links to GitHub/GitLab/etc. -#: sphinx_rtd_theme/breadcrumbs.html:22 -msgid "Page navigation" -msgstr "Navegação da página" - -#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 -msgid "Edit on GitHub" -msgstr "Editar no GitHub" - -#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46 -msgid "Edit on Bitbucket" -msgstr "Editar no Bitbucket" - -#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53 -msgid "Edit on GitLab" -msgstr "Editar no GitLab" - -#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58 -msgid "View page source" -msgstr "Ver código-fonte da página" - -#. This is an ARIA section label for sequential page links, such as previous -#. and next page links. -#: sphinx_rtd_theme/breadcrumbs.html:67 -msgid "Sequential page navigation" -msgstr "Navegação sequencial da página" - -#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6 -msgid "Previous" -msgstr "Anterior" - -#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9 -msgid "Next" -msgstr "Seguinte" - -#. This is an ARIA section label for the footer section of the page. -#: sphinx_rtd_theme/footer.html:4 -msgid "Footer" -msgstr "Rodapé" - -#. the phrase "revision" comes from Git, referring to a commit -#: sphinx_rtd_theme/footer.html:36 -msgid "Revision" -msgstr "Revisão" - -#: sphinx_rtd_theme/footer.html:41 -#, python-format -msgid "Last updated on %(last_updated)s." -msgstr "Última actualização em %(last_updated)s." - -#. the variable "sphinx_web" is a link to the Sphinx project documentation -#. with -#. the text "Sphinx" -#: sphinx_rtd_theme/footer.html:53 -#, python-format -msgid "Built with %(sphinx_web)s using a" -msgstr "Compilado com %(sphinx_web)s usando um" - -#. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documentation -#: sphinx_rtd_theme/footer.html:55 -msgid "theme" -msgstr "tema" - -#. this is always used as "provided by Read the Docs", and should not imply -#. Read the Docs is an author of the generated documentation. -#: sphinx_rtd_theme/footer.html:57 -#, python-format -msgid "provided by %(readthedocs_web)s" -msgstr "fornecido por %(readthedocs_web)s" - -#: sphinx_rtd_theme/layout.html:97 -#, python-format -msgid "Search within %(docstitle)s" -msgstr "Procurar em %(docstitle)s" - -#: sphinx_rtd_theme/layout.html:105 -msgid "About these documents" -msgstr "Sobre estes documentos" - -#: sphinx_rtd_theme/layout.html:108 -msgid "Index" -msgstr "Índice" - -#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11 -msgid "Search" -msgstr "Pesquisar" - -#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149 -msgid "Logo" -msgstr "Logo" - -#. This is an ARIA section label for the main navigation menu -#: sphinx_rtd_theme/layout.html:173 -msgid "Navigation menu" -msgstr "Menu de navegação" - -#. This is an ARIA section label for the navigation menu that is visible when -#. viewing the page on mobile devices -#: sphinx_rtd_theme/layout.html:195 -msgid "Mobile navigation menu" -msgstr "Menu de navegação móvel" - -#: sphinx_rtd_theme/search.html:31 -msgid "Please activate JavaScript to enable the search functionality." -msgstr "Por favor, active o JavaScript para permitir a função de pesquisa." - -#. Search is a noun, not a verb -#: sphinx_rtd_theme/search.html:39 -msgid "Search Results" -msgstr "Resultados de Pesquisa" - -#: sphinx_rtd_theme/search.html:41 -msgid "" -"Your search did not match any documents. Please make sure that all words are" -" spelled correctly and that you've selected enough categories." -msgstr "" -"A sua pesquisa não encontrou nenhum documento. Por favor confirme que todas " -"as palavras estão bem escritas e que selecionou categorias suficientes." - -#: sphinx_rtd_theme/searchbox.html:4 -msgid "Search docs" -msgstr "Pesquisar docs" - -#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11 -msgid "Versions" -msgstr "Versões" - -#: sphinx_rtd_theme/versions.html:17 -msgid "Downloads" -msgstr "Transferências" - -#. The phrase "Read the Docs" is not translated -#: sphinx_rtd_theme/versions.html:24 -msgid "On Read the Docs" -msgstr "No Read the Docs" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.mo deleted file mode 100644 index fd7ff3a477..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.po deleted file mode 100644 index b2e1bd27b8..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,191 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# Rafael Fontenelle , 2021 -# Wellington Uemura , 2022 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Wellington Uemura , 2022\n" -"Language-Team: Portuguese (Brazil) (https://www.transifex.com/readthedocs/teams/101354/pt_BR/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: pt_BR\n" -"Plural-Forms: nplurals=3; plural=(n == 0 || n == 1) ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n" - -#. This is an ARIA section label for page links, including previous/next page -#. link and links to GitHub/GitLab/etc. -#: sphinx_rtd_theme/breadcrumbs.html:22 -msgid "Page navigation" -msgstr "Navegação da página" - -#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 -msgid "Edit on GitHub" -msgstr "Editar no GitHub" - -#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46 -msgid "Edit on Bitbucket" -msgstr "Editar no Bitbucket" - -#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53 -msgid "Edit on GitLab" -msgstr "Editar no GitLab" - -#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58 -msgid "View page source" -msgstr "Ver código-fonte da página" - -#. This is an ARIA section label for sequential page links, such as previous -#. and next page links. -#: sphinx_rtd_theme/breadcrumbs.html:67 -msgid "Sequential page navigation" -msgstr "Navegação sequencial da página" - -#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6 -msgid "Previous" -msgstr "Anterior" - -#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9 -msgid "Next" -msgstr "Próximo" - -#. This is an ARIA section label for the footer section of the page. -#: sphinx_rtd_theme/footer.html:4 -msgid "Footer" -msgstr "Rodapé" - -#: sphinx_rtd_theme/footer.html:21 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Direitos autorais %(copyright)s." - -#: sphinx_rtd_theme/footer.html:23 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Direitos autorais %(copyright)s." - -#. Build is a noun, not a verb -#: sphinx_rtd_theme/footer.html:30 -msgid "Build" -msgstr "Compilação" - -#. the phrase "revision" comes from Git, referring to a commit -#: sphinx_rtd_theme/footer.html:36 -msgid "Revision" -msgstr "Revisão" - -#: sphinx_rtd_theme/footer.html:41 -#, python-format -msgid "Last updated on %(last_updated)s." -msgstr "Última atualização em %(last_updated)s." - -#. the variable "sphinx_web" is a link to the Sphinx project documentation -#. with -#. the text "Sphinx" -#: sphinx_rtd_theme/footer.html:53 -#, python-format -msgid "Built with %(sphinx_web)s using a" -msgstr "Compilado com %(sphinx_web)s usando um" - -#. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documentation -#: sphinx_rtd_theme/footer.html:55 -msgid "theme" -msgstr "tema" - -#. this is always used as "provided by Read the Docs", and should not imply -#. Read the Docs is an author of the generated documentation. -#: sphinx_rtd_theme/footer.html:57 -#, python-format -msgid "provided by %(readthedocs_web)s" -msgstr "fornecido por %(readthedocs_web)s" - -#: sphinx_rtd_theme/layout.html:97 -#, python-format -msgid "Search within %(docstitle)s" -msgstr "Pesquisar em %(docstitle)s" - -#: sphinx_rtd_theme/layout.html:105 -msgid "About these documents" -msgstr "Sobre esses documentos" - -#: sphinx_rtd_theme/layout.html:108 -msgid "Index" -msgstr "Índice" - -#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11 -msgid "Search" -msgstr "Pesquisar" - -#: sphinx_rtd_theme/layout.html:114 -msgid "Copyright" -msgstr "Copyright" - -#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149 -msgid "Logo" -msgstr "Logo" - -#. This is an ARIA section label for the main navigation menu -#: sphinx_rtd_theme/layout.html:173 -msgid "Navigation menu" -msgstr "Menu de navegação" - -#. This is an ARIA section label for the navigation menu that is visible when -#. viewing the page on mobile devices -#: sphinx_rtd_theme/layout.html:195 -msgid "Mobile navigation menu" -msgstr "Menu de navegação móvel" - -#: sphinx_rtd_theme/search.html:31 -msgid "Please activate JavaScript to enable the search functionality." -msgstr "" -"Por favor, ative JavaScript para habilitar a funcionalidade de pesquisa." - -#. Search is a noun, not a verb -#: sphinx_rtd_theme/search.html:39 -msgid "Search Results" -msgstr "Resultados da pesquisa" - -#: sphinx_rtd_theme/search.html:41 -msgid "" -"Your search did not match any documents. Please make sure that all words are" -" spelled correctly and that you've selected enough categories." -msgstr "" -"A sua pesquisa não encontrou nenhum documento correspondente. Verifique se " -"todas as palavras estão escritas corretamente e se você selecionou " -"categorias suficientes." - -#: sphinx_rtd_theme/searchbox.html:4 -msgid "Search docs" -msgstr "Pesquisar documentos" - -#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11 -msgid "Versions" -msgstr "Versões" - -#: sphinx_rtd_theme/versions.html:17 -msgid "Downloads" -msgstr "Downloads" - -#. The phrase "Read the Docs" is not translated -#: sphinx_rtd_theme/versions.html:24 -msgid "On Read the Docs" -msgstr "No Read the Docs" - -#: sphinx_rtd_theme/versions.html:26 -msgid "Project Home" -msgstr "Página inicial" - -#: sphinx_rtd_theme/versions.html:29 -msgid "Builds" -msgstr "Compilações" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.mo deleted file mode 100644 index 125962a29c..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.po deleted file mode 100644 index ac28b2ac53..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,189 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# lvv83 , 2019 -# Dmitry Shachnev , 2021 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Dmitry Shachnev , 2021\n" -"Language-Team: Russian (https://www.transifex.com/readthedocs/teams/101354/ru/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: ru\n" -"Plural-Forms: nplurals=4; plural=(n%10==1 && n%100!=11 ? 0 : n%10>=2 && n%10<=4 && (n%100<12 || n%100>14) ? 1 : n%10==0 || (n%10>=5 && n%10<=9) || (n%100>=11 && n%100<=14)? 2 : 3);\n" - -#. This is an ARIA section label for page links, including previous/next page -#. link and links to GitHub/GitLab/etc. -#: sphinx_rtd_theme/breadcrumbs.html:22 -msgid "Page navigation" -msgstr "Навигация по страницам" - -#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 -msgid "Edit on GitHub" -msgstr "Редактировать на GitHub" - -#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46 -msgid "Edit on Bitbucket" -msgstr "Редактировать на BitBucket" - -#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53 -msgid "Edit on GitLab" -msgstr "Редактировать на GitLab" - -#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58 -msgid "View page source" -msgstr "Просмотреть исходный код страницы" - -#. This is an ARIA section label for sequential page links, such as previous -#. and next page links. -#: sphinx_rtd_theme/breadcrumbs.html:67 -msgid "Sequential page navigation" -msgstr "Навигация по соседним страницам" - -#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6 -msgid "Previous" -msgstr "Предыдущая" - -#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9 -msgid "Next" -msgstr "Следующая" - -#. This is an ARIA section label for the footer section of the page. -#: sphinx_rtd_theme/footer.html:4 -msgid "Footer" -msgstr "Нижняя область" - -#: sphinx_rtd_theme/footer.html:21 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Авторские права %(copyright)s. " - -#: sphinx_rtd_theme/footer.html:23 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© Авторские права %(copyright)s. " - -#. Build is a noun, not a verb -#: sphinx_rtd_theme/footer.html:30 -msgid "Build" -msgstr "Сборка" - -#. the phrase "revision" comes from Git, referring to a commit -#: sphinx_rtd_theme/footer.html:36 -msgid "Revision" -msgstr "Ревизия" - -#: sphinx_rtd_theme/footer.html:41 -#, python-format -msgid "Last updated on %(last_updated)s." -msgstr "Последний раз обновлено %(last_updated)s." - -#. the variable "sphinx_web" is a link to the Sphinx project documentation -#. with -#. the text "Sphinx" -#: sphinx_rtd_theme/footer.html:53 -#, python-format -msgid "Built with %(sphinx_web)s using a" -msgstr "Собрано при помощи %(sphinx_web)s с использованием" - -#. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documentation -#: sphinx_rtd_theme/footer.html:55 -msgid "theme" -msgstr "темы," - -#. this is always used as "provided by Read the Docs", and should not imply -#. Read the Docs is an author of the generated documentation. -#: sphinx_rtd_theme/footer.html:57 -#, python-format -msgid "provided by %(readthedocs_web)s" -msgstr "предоставленной %(readthedocs_web)s" - -#: sphinx_rtd_theme/layout.html:97 -#, python-format -msgid "Search within %(docstitle)s" -msgstr "Поиск в %(docstitle)s" - -#: sphinx_rtd_theme/layout.html:105 -msgid "About these documents" -msgstr "Об этих документах" - -#: sphinx_rtd_theme/layout.html:108 -msgid "Index" -msgstr "Алфавитный указатель" - -#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11 -msgid "Search" -msgstr "Поиск" - -#: sphinx_rtd_theme/layout.html:114 -msgid "Copyright" -msgstr "Авторские права" - -#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149 -msgid "Logo" -msgstr "Логотип" - -#. This is an ARIA section label for the main navigation menu -#: sphinx_rtd_theme/layout.html:173 -msgid "Navigation menu" -msgstr "Меню навигации" - -#. This is an ARIA section label for the navigation menu that is visible when -#. viewing the page on mobile devices -#: sphinx_rtd_theme/layout.html:195 -msgid "Mobile navigation menu" -msgstr "Меню навигации для мобильных устройств" - -#: sphinx_rtd_theme/search.html:31 -msgid "Please activate JavaScript to enable the search functionality." -msgstr "Активируйте JavaScript, чтобы использовать функционал поиска." - -#. Search is a noun, not a verb -#: sphinx_rtd_theme/search.html:39 -msgid "Search Results" -msgstr "Результаты поиска" - -#: sphinx_rtd_theme/search.html:41 -msgid "" -"Your search did not match any documents. Please make sure that all words are" -" spelled correctly and that you've selected enough categories." -msgstr "" -"По Вашему запросу не найдено результатов. Пожалуйста, проверьте, что все " -"слова написаны правильно, и Вы выбрали нужные категории." - -#: sphinx_rtd_theme/searchbox.html:4 -msgid "Search docs" -msgstr "Поиск в документации" - -#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11 -msgid "Versions" -msgstr "Версии" - -#: sphinx_rtd_theme/versions.html:17 -msgid "Downloads" -msgstr "Загрузки" - -#. The phrase "Read the Docs" is not translated -#: sphinx_rtd_theme/versions.html:24 -msgid "On Read the Docs" -msgstr "На Read the Docs" - -#: sphinx_rtd_theme/versions.html:26 -msgid "Project Home" -msgstr "Домашняя страница проекта" - -#: sphinx_rtd_theme/versions.html:29 -msgid "Builds" -msgstr "Сборки" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sphinx.pot b/doc/utils/sphinx-config/_themes/lammps_theme/locale/sphinx.pot index d0d1fb6e13..7e443c5eb8 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sphinx.pot +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/sphinx.pot @@ -1,22 +1,22 @@ # Translations template for sphinx_rtd_theme. -# Copyright (C) 2022 ORGANIZATION +# Copyright (C) 2023 ORGANIZATION # This file is distributed under the same license as the sphinx_rtd_theme # project. -# FIRST AUTHOR , 2022. +# FIRST AUTHOR , 2023. # #, fuzzy msgid "" msgstr "" -"Project-Id-Version: sphinx_rtd_theme 1.1.1\n" +"Project-Id-Version: sphinx_rtd_theme 1.2.0rc4\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" +"POT-Creation-Date: 2023-02-06 15:36+0100\n" "PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" "Last-Translator: FULL NAME \n" "Language-Team: LANGUAGE \n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=utf-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" +"Generated-By: Babel 2.11.0\n" #. This is an ARIA section label for page links, including previous/next page #. link and links to GitHub/GitLab/etc. @@ -125,18 +125,18 @@ msgstr "" msgid "Copyright" msgstr "" -#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149 +#: sphinx_rtd_theme/layout.html:143 msgid "Logo" msgstr "" #. This is an ARIA section label for the main navigation menu -#: sphinx_rtd_theme/layout.html:173 +#: sphinx_rtd_theme/layout.html:166 msgid "Navigation menu" msgstr "" #. This is an ARIA section label for the navigation menu that is visible when #. viewing the page on mobile devices -#: sphinx_rtd_theme/layout.html:195 +#: sphinx_rtd_theme/layout.html:188 msgid "Mobile navigation menu" msgstr "" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.mo deleted file mode 100644 index cd96317f8c..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.po deleted file mode 100644 index b708a64c5a..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,151 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# Daniel Holmberg , 2020 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Daniel Holmberg , 2020\n" -"Language-Team: Swedish (https://www.transifex.com/readthedocs/teams/101354/sv/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: sv\n" -"Plural-Forms: nplurals=2; plural=(n != 1);\n" - -#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 -msgid "Edit on GitHub" -msgstr "Editera på GitHub" - -#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46 -msgid "Edit on Bitbucket" -msgstr "Editera på Bitbucket" - -#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53 -msgid "Edit on GitLab" -msgstr "Editera på GitLab" - -#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58 -msgid "View page source" -msgstr "Visa sidkälla" - -#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6 -msgid "Previous" -msgstr "Tillbaka" - -#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9 -msgid "Next" -msgstr "Nästa" - -#. Build is a noun, not a verb -#: sphinx_rtd_theme/footer.html:30 -msgid "Build" -msgstr "Bygg" - -#. the phrase "revision" comes from Git, referring to a commit -#: sphinx_rtd_theme/footer.html:36 -msgid "Revision" -msgstr "Ändra" - -#: sphinx_rtd_theme/footer.html:41 -#, python-format -msgid "Last updated on %(last_updated)s." -msgstr "Senast uppdaterad %(last_updated)s." - -#. the variable "sphinx_web" is a link to the Sphinx project documentation -#. with -#. the text "Sphinx" -#: sphinx_rtd_theme/footer.html:53 -#, python-format -msgid "Built with %(sphinx_web)s using a" -msgstr "Gjord med %(sphinx_web)s med hjälp av" - -#. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documentation -#: sphinx_rtd_theme/footer.html:55 -msgid "theme" -msgstr "tema" - -#. this is always used as "provided by Read the Docs", and should not imply -#. Read the Docs is an author of the generated documentation. -#: sphinx_rtd_theme/footer.html:57 -#, python-format -msgid "provided by %(readthedocs_web)s" -msgstr "erhållet av %(readthedocs_web)s" - -#: sphinx_rtd_theme/layout.html:97 -#, python-format -msgid "Search within %(docstitle)s" -msgstr "Sök i %(docstitle)s" - -#: sphinx_rtd_theme/layout.html:105 -msgid "About these documents" -msgstr "Om dessa dokument" - -#: sphinx_rtd_theme/layout.html:108 -msgid "Index" -msgstr "Index" - -#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11 -msgid "Search" -msgstr "Sök" - -#: sphinx_rtd_theme/layout.html:114 -msgid "Copyright" -msgstr "Upphovsrätt" - -#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149 -msgid "Logo" -msgstr "Logo" - -#: sphinx_rtd_theme/search.html:31 -msgid "Please activate JavaScript to enable the search functionality." -msgstr "" -"Var vänlig och aktivera JavaScript för att möjliggöra sökfunktionaliteten." - -#. Search is a noun, not a verb -#: sphinx_rtd_theme/search.html:39 -msgid "Search Results" -msgstr "Sökresultat" - -#: sphinx_rtd_theme/search.html:41 -msgid "" -"Your search did not match any documents. Please make sure that all words are" -" spelled correctly and that you've selected enough categories." -msgstr "" -"Din sökning gav inga träffar. Var vänlig och se till att alla ord är rätt " -"stavade och att du har valt tillräckligt många kategorier." - -#: sphinx_rtd_theme/searchbox.html:4 -msgid "Search docs" -msgstr "Sök i dokumentationen" - -#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11 -msgid "Versions" -msgstr "Versioner" - -#: sphinx_rtd_theme/versions.html:17 -msgid "Downloads" -msgstr "Nerladdningar" - -#. The phrase "Read the Docs" is not translated -#: sphinx_rtd_theme/versions.html:24 -msgid "On Read the Docs" -msgstr "På Read the Docs" - -#: sphinx_rtd_theme/versions.html:26 -msgid "Project Home" -msgstr "Projekt Hem" - -#: sphinx_rtd_theme/versions.html:29 -msgid "Builds" -msgstr "Versioner" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.mo deleted file mode 100644 index 51f60a6679..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.po deleted file mode 100644 index bf84461add..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,143 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# BouRock, 2020 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: BouRock, 2020\n" -"Language-Team: Turkish (https://www.transifex.com/readthedocs/teams/101354/tr/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: tr\n" -"Plural-Forms: nplurals=2; plural=(n > 1);\n" - -#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 -msgid "Edit on GitHub" -msgstr "GitHub'da Düzenle" - -#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46 -msgid "Edit on Bitbucket" -msgstr "Bitbucket'ta Düzenle" - -#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53 -msgid "Edit on GitLab" -msgstr "GitLab'ta Düzenle" - -#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58 -msgid "View page source" -msgstr "Sayfa kaynağını görüntüle" - -#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6 -msgid "Previous" -msgstr "Önceki" - -#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9 -msgid "Next" -msgstr "Sonraki" - -#. Build is a noun, not a verb -#: sphinx_rtd_theme/footer.html:30 -msgid "Build" -msgstr "Oluşturma" - -#. the phrase "revision" comes from Git, referring to a commit -#: sphinx_rtd_theme/footer.html:36 -msgid "Revision" -msgstr "Gözden geçirme" - -#: sphinx_rtd_theme/footer.html:41 -#, python-format -msgid "Last updated on %(last_updated)s." -msgstr "Son olarak %(last_updated)s tarihinde güncellendi." - -#. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documentation -#: sphinx_rtd_theme/footer.html:55 -msgid "theme" -msgstr "tema" - -#. this is always used as "provided by Read the Docs", and should not imply -#. Read the Docs is an author of the generated documentation. -#: sphinx_rtd_theme/footer.html:57 -#, python-format -msgid "provided by %(readthedocs_web)s" -msgstr "kullanılarak %(readthedocs_web)s tarafından sağlanmasıyla oluşturuldu" - -#: sphinx_rtd_theme/layout.html:97 -#, python-format -msgid "Search within %(docstitle)s" -msgstr "%(docstitle)s içinde ara" - -#: sphinx_rtd_theme/layout.html:105 -msgid "About these documents" -msgstr "Bu belgeler hakkında" - -#: sphinx_rtd_theme/layout.html:108 -msgid "Index" -msgstr "Dizin" - -#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11 -msgid "Search" -msgstr "Arama" - -#: sphinx_rtd_theme/layout.html:114 -msgid "Copyright" -msgstr "Telif hakkı" - -#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149 -msgid "Logo" -msgstr "Logo" - -#: sphinx_rtd_theme/search.html:31 -msgid "Please activate JavaScript to enable the search functionality." -msgstr "" -"Arama işlevselliğini etkinleştirmek için lütfen JavaScript'i etkinleştirin." - -#. Search is a noun, not a verb -#: sphinx_rtd_theme/search.html:39 -msgid "Search Results" -msgstr "Arama Sonuçları" - -#: sphinx_rtd_theme/search.html:41 -msgid "" -"Your search did not match any documents. Please make sure that all words are" -" spelled correctly and that you've selected enough categories." -msgstr "" -"Aramanız hiçbir belgeyle eşleşmedi. Lütfen tüm kelimelerin doğru " -"yazıldığından ve yeterli kategori seçtiğinizden emin olun." - -#: sphinx_rtd_theme/searchbox.html:4 -msgid "Search docs" -msgstr "Belgeleri arayın" - -#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11 -msgid "Versions" -msgstr "Sürümler" - -#: sphinx_rtd_theme/versions.html:17 -msgid "Downloads" -msgstr "İndirmeler" - -#. The phrase "Read the Docs" is not translated -#: sphinx_rtd_theme/versions.html:24 -msgid "On Read the Docs" -msgstr "Read the Docs Üzerinde" - -#: sphinx_rtd_theme/versions.html:26 -msgid "Project Home" -msgstr "Proje Ana Sayfa" - -#: sphinx_rtd_theme/versions.html:29 -msgid "Builds" -msgstr "Oluşturmalar" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.mo deleted file mode 100644 index 0d616e6479..0000000000 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.mo and /dev/null differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.po deleted file mode 100644 index 677c0f9330..0000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.po +++ /dev/null @@ -1,191 +0,0 @@ -# English translations for sphinx_rtd_theme. -# Copyright (C) 2019 ORGANIZATION -# This file is distributed under the same license as the sphinx_rtd_theme -# project. -# FIRST AUTHOR , 2019. -# -# Translators: -# 王赛 , 2019 -# Anthony , 2022 -# JY3, 2022 -# -msgid "" -msgstr "" -"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" -"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2022-11-04 12:02-0700\n" -"PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: JY3, 2022\n" -"Language-Team: Chinese (China) (https://www.transifex.com/readthedocs/teams/101354/zh_CN/)\n" -"MIME-Version: 1.0\n" -"Content-Type: text/plain; charset=UTF-8\n" -"Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.10.1\n" -"Language: zh_CN\n" -"Plural-Forms: nplurals=1; plural=0;\n" - -#. This is an ARIA section label for page links, including previous/next page -#. link and links to GitHub/GitLab/etc. -#: sphinx_rtd_theme/breadcrumbs.html:22 -msgid "Page navigation" -msgstr "页面导航" - -#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 -msgid "Edit on GitHub" -msgstr "在 GitHub 上编辑" - -#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46 -msgid "Edit on Bitbucket" -msgstr "在 Bitbucket 上编辑" - -#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53 -msgid "Edit on GitLab" -msgstr "在 GitLab 上编辑" - -#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58 -msgid "View page source" -msgstr "查看页面源码" - -#. This is an ARIA section label for sequential page links, such as previous -#. and next page links. -#: sphinx_rtd_theme/breadcrumbs.html:67 -msgid "Sequential page navigation" -msgstr "顺序式页面导航" - -#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6 -msgid "Previous" -msgstr "上一页" - -#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9 -msgid "Next" -msgstr "下一页" - -#. This is an ARIA section label for the footer section of the page. -#: sphinx_rtd_theme/footer.html:4 -msgid "Footer" -msgstr "页脚" - -#: sphinx_rtd_theme/footer.html:21 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© 版权所有 %(copyright)s。" - -#: sphinx_rtd_theme/footer.html:23 -#, python-format -msgid "© Copyright %(copyright)s." -msgstr "© 版权所有 %(copyright)s。" - -#. Build is a noun, not a verb -#: sphinx_rtd_theme/footer.html:30 -msgid "Build" -msgstr "构建" - -#. the phrase "revision" comes from Git, referring to a commit -#: sphinx_rtd_theme/footer.html:36 -msgid "Revision" -msgstr "版本" - -#: sphinx_rtd_theme/footer.html:41 -#, python-format -msgid "Last updated on %(last_updated)s." -msgstr "最后更新时间 %(last_updated)s。" - -#. the variable "sphinx_web" is a link to the Sphinx project documentation -#. with -#. the text "Sphinx" -#: sphinx_rtd_theme/footer.html:53 -#, python-format -msgid "Built with %(sphinx_web)s using a" -msgstr "利用 %(sphinx_web)s 构建，使用的 " - -#. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documentation -#: sphinx_rtd_theme/footer.html:55 -msgid "theme" -msgstr "主题" - -#. this is always used as "provided by Read the Docs", and should not imply -#. Read the Docs is an author of the generated documentation. -#: sphinx_rtd_theme/footer.html:57 -#, python-format -msgid "provided by %(readthedocs_web)s" -msgstr "由 %(readthedocs_web)s 开发" - -#: sphinx_rtd_theme/layout.html:97 -#, python-format -msgid "Search within %(docstitle)s" -msgstr "在 %(docstitle)s 中搜索" - -#: sphinx_rtd_theme/layout.html:105 -msgid "About these documents" -msgstr "关于此文档" - -#: sphinx_rtd_theme/layout.html:108 -msgid "Index" -msgstr "索引" - -#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11 -msgid "Search" -msgstr "搜索" - -#: sphinx_rtd_theme/layout.html:114 -msgid "Copyright" -msgstr "版权所有" - -#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149 -msgid "Logo" -msgstr "Logo" - -#. This is an ARIA section label for the main navigation menu -#: sphinx_rtd_theme/layout.html:173 -msgid "Navigation menu" -msgstr "导航菜单" - -#. This is an ARIA section label for the navigation menu that is visible when -#. viewing the page on mobile devices -#: sphinx_rtd_theme/layout.html:195 -msgid "Mobile navigation menu" -msgstr "移动版导航菜单" - -#: sphinx_rtd_theme/search.html:31 -msgid "Please activate JavaScript to enable the search functionality." -msgstr "请启用 JavaScript 以便使用搜索功能" - -#. Search is a noun, not a verb -#: sphinx_rtd_theme/search.html:39 -msgid "Search Results" -msgstr "搜索结果" - -#: sphinx_rtd_theme/search.html:41 -msgid "" -"Your search did not match any documents. Please make sure that all words are" -" spelled correctly and that you've selected enough categories." -msgstr "您的搜索没有匹配到任何文档。请确保所有单词拼写正确，并选择了足够多的类别。" - -#: sphinx_rtd_theme/searchbox.html:4 -msgid "Search docs" -msgstr "搜索文档" - -#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11 -msgid "Versions" -msgstr "版本" - -#: sphinx_rtd_theme/versions.html:17 -msgid "Downloads" -msgstr "下载" - -#. The phrase "Read the Docs" is not translated -#: sphinx_rtd_theme/versions.html:24 -msgid "On Read the Docs" -msgstr "托管于 Read the Docs" - -#: sphinx_rtd_theme/versions.html:26 -msgid "Project Home" -msgstr "项目主页" - -#: sphinx_rtd_theme/versions.html:29 -msgid "Builds" -msgstr "构建" - -#~ msgid "Docs" -#~ msgstr "文档" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/searchbox.html b/doc/utils/sphinx-config/_themes/lammps_theme/searchbox.html index bc3ee5f0d8..a16ab2c899 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/searchbox.html +++ b/doc/utils/sphinx-config/_themes/lammps_theme/searchbox.html @@ -1,7 +1,7 @@ {%- if 'singlehtml' not in builder %}
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os.path.abspath('.')) sys.path.append(os.path.join(LAMMPS_DOC_DIR, 'src', '_ext')) +# add lammps_theme +sys.path.append(os.path.join(LAMMPS_DOC_DIR, 'utils', 'sphinx-config', '_themes')) + # -- General configuration ------------------------------------------------ # If your documentation needs a minimal Sphinx version, state it here. @@ -47,6 +50,7 @@ extensions = [ 'sphinx.ext.mathjax', 'sphinx.ext.imgmath', 'sphinx.ext.autodoc', + 'lammps_theme', 'sphinxcontrib.jquery', 'sphinxfortran.fortran_domain', 'sphinx_tabs.tabs', @@ -120,7 +124,7 @@ git_commit = get_git_commit() # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. -#language = None +language = 'en' # There are two options for replacing |today|: either, you set today to some # non-false value, then it is used: @@ -327,6 +331,7 @@ latex_elements = { % Make ToC number fields wider to accommodate sections with >= 100 subsections % or >= 10 subsections with >= 10 subsubsections \makeatletter +\@addtoreset{chapter}{part} \renewcommand*{\sphinxtableofcontentshook}{% \renewcommand*\l@section{\@dottedtocline{1}{1.5em}{3.1em}} \renewcommand*\l@subsection{\@dottedtocline{2}{4.6em}{4.5em}} diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 6a29c84974..e777cf85c6 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -271,6 +271,7 @@ Bialke biaxial bicrystal Biersack +biga bigbig bigint Bij @@ -318,6 +319,7 @@ Bogaerts Bogusz Bohrs boltz +Bomont BondAngle BondBond bondchk @@ -353,9 +355,11 @@ bpls bpm BPM br +Braems Branduardi Branicio brennan +Bretonnet Briels Brien Brilliantov @@ -586,6 +590,7 @@ createAtoms CreateIDs crespi Crespi +Creuze Critchley crossterm Crowson @@ -631,6 +636,7 @@ cutlo cutmax cutoffA cutoffC +cutsq cuu cv Cv @@ -1342,6 +1348,7 @@ Haak Hafskjold halfstepback halgren +Hallil Halperin Halver Hamaker @@ -1555,6 +1562,7 @@ invertibility ionicities ionizable ionocovalent +iOS iostreams iparam ipi @@ -1980,6 +1988,7 @@ machdyn MACHDYN Mackay Mackrodt +MacLaurin macOS Macromolecules macroparticle @@ -2215,6 +2224,7 @@ monopole monovalent Montalenti Montero +Monti Mora Morefoo Morfill @@ -2576,7 +2586,7 @@ nvidia nvk nvt Nwait -nwchem +NWChem nx Nx nxlo @@ -2910,6 +2920,7 @@ PyLammps pymbar pymodule pymol +PySCF pythonic pytorch pyy @@ -2968,11 +2979,13 @@ qx qy qz Rackers +radi radialscreened radialscreenedspin radialspin radian radians +radj Rafferty rahman Rahman @@ -3254,6 +3267,7 @@ Sep seqdep Serpico setfl +setflag setforce Sethna setmask @@ -3489,6 +3503,7 @@ Sx sy Sy symplectic +symmetrize Synechococcus sys sysdim @@ -3536,6 +3551,7 @@ ters tersoff Tersoff tesselation +tesselations Tetot tex tfac @@ -3723,6 +3739,7 @@ Umin un unary uncomment +uncompress uncompute underprediction undump diff --git a/examples/COUPLE/README b/examples/COUPLE/README index 6dd3ddf100..adf46d027d 100644 --- a/examples/COUPLE/README +++ b/examples/COUPLE/README @@ -33,7 +33,6 @@ These are the sub-directories included in this directory: simple simple example of driver code calling LAMMPS as a lib multiple example of driver code calling multiple instances of LAMMPS plugin example for loading LAMMPS at runtime from a shared library -lammps_quest MD with quantum forces, coupling to Quest DFT code lammps_spparks grain-growth Monte Carlo with strain via MD, coupling to SPPARKS kinetic MC code library collection of useful inter-code communication routines diff --git a/examples/COUPLE/lammps_quest/Makefile.g++ b/examples/COUPLE/lammps_quest/Makefile.g++ deleted file mode 100644 index 2bb32e8a69..0000000000 --- a/examples/COUPLE/lammps_quest/Makefile.g++ +++ /dev/null @@ -1,47 +0,0 @@ -# Makefile for MD with quantum forces via LAMMPS <-> Quest coupling - -SHELL = /bin/sh - -# System-specific settings - -LAMMPS = /home/sjplimp/lammps - -CC = g++ -CCFLAGS = -g -O -DMPICH_IGNORE_CXX_SEEK -I../library -DEPFLAGS = -M -LINK = g++ -LINKFLAGS = -g -O -L../library -L${LAMMPS}/src -USRLIB = -lcouple -llammps_g++ -SYSLIB = -lfftw -lmpich -lpthread -ARCHIVE = ar -ARFLAGS = -rc -SIZE = size - -# Files - -EXE = lmpqst -SRC = $(wildcard *.cpp) -INC = $(wildcard *.h) -OBJ = $(SRC:.cpp=.o) - -# Targets - -$(EXE): $(OBJ) - $(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE) - $(SIZE) $(EXE) - -clean: - rm $(EXE) *.o - -# Compilation rules - -%.o:%.cpp - $(CC) $(CCFLAGS) -c $< - -%.d:%.cpp - $(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@ - -# Individual dependencies - -DEPENDS = $(OBJ:.o=.d) -include $(DEPENDS) diff --git a/examples/COUPLE/lammps_quest/README b/examples/COUPLE/lammps_quest/README deleted file mode 100644 index 9ddf99cc52..0000000000 --- a/examples/COUPLE/lammps_quest/README +++ /dev/null @@ -1,70 +0,0 @@ -IMPORTANT NOTE: This example has not been updated since 2014, -so it is not likely to work anymore out of the box. There have -been changes to LAMMPS and its library interface that would need -to be applied. Please see the manual for the documentation of -the library interface. - -This directory has an application that runs classical MD via LAMMPS, -but uses quantum forces calculated by the Quest DFT (density -functional) code in place of the usual classical MD forces calculated -by a pair style in LAMMPS. - -lmpqst.cpp main program - it links LAMMPS as a library - it invokes Quest as an executable -in.lammps LAMMPS input script, without the run command -si_111.in Quest input script for an 8-atom Si unit cell -lmppath.h contains path to LAMMPS home directory -qstexe.h contains full pathname to Quest executable - -After editing the Makefile, lmppath.h, and qstexe.h to make them -suitable for your box, type: - -make -f Makefile.g++ - -and you should get the lmpqst executable. - -NOTE: To run this coupled application, you must of course, have Quest -built on your system. It's WWW site is http://dft.sandia.gov/Quest. -It is not an open-source code, buy you can contact its authors to -obtain a copy. - -You can run lmpqst in serial or parallel as: - -% lmpqst Niter in.lammps in.quest -% mpirun -np 4 lmpqst Niter in.lammps in.quest - -where - -Niter = # of MD iterations -in.lammps = LAMMPS input script -in.quest = Quest input script - -The log files are for this run: - -% lmpqst 10 in.lammps si_111.in - -This application is an example of a coupling where the driver code -(lmpqst) runs one code (LAMMPS) as an outer code and facilitates it -calling the other code (Quest) as an inner code. Specifically, the -driver (lmpqst) invokes one code (LAMMPS) to perform its timestep -loop, and grabs information from the other code (Quest) during its -timestep. This is done in LAMMPS using the fix external command, -which makes a "callback" to the driver application (lmpqst), which in -turn invokes Quest with new atom coordinates, lets Quest compute -forces, and returns those forces to the LAMMPS fix external. - -The driver code launches LAMMPS in parallel. But Quest is only run on -a single processor. It would be possible to change this by using a -parallel build of Quest. - -Since Quest does not currently have a library interface, the driver -code interfaces with Quest via input and output files. - -Note that essentially 100% of the run time for this coupled -application is spent in Quest, as the quantum calculation of forces -dominates the calculation. - -You can look at the log files in the directory to see sample LAMMPS -output for this simulation. Dump files produced by LAMMPS are stored -as dump.md. diff --git a/examples/COUPLE/lammps_quest/in.lammps b/examples/COUPLE/lammps_quest/in.lammps deleted file mode 100644 index 9813e7c2a8..0000000000 --- a/examples/COUPLE/lammps_quest/in.lammps +++ /dev/null @@ -1,20 +0,0 @@ -# LAMMPS input for coupling MD/Quantum - -units metal -dimension 3 -atom_style atomic -atom_modify sort 0 0.0 - -lattice diamond 5.43 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box -mass 1 28.08 - -velocity all create 300.0 87293 loop geom - -fix 1 all nve -fix 2 all external pf/callback 1 1 - -dump 1 all custom 1 dump.md id type x y z fx fy fz -thermo 1 diff --git a/examples/COUPLE/lammps_quest/lmppath.h b/examples/COUPLE/lammps_quest/lmppath.h deleted file mode 100644 index 73f304abce..0000000000 --- a/examples/COUPLE/lammps_quest/lmppath.h +++ /dev/null @@ -1 +0,0 @@ -#define LMPPATH /home/sjplimp/lammps diff --git a/examples/COUPLE/lammps_quest/lmpqst.cpp b/examples/COUPLE/lammps_quest/lmpqst.cpp deleted file mode 100644 index 6d31a9251b..0000000000 --- a/examples/COUPLE/lammps_quest/lmpqst.cpp +++ /dev/null @@ -1,270 +0,0 @@ -// lmpqst = umbrella driver to couple LAMMPS + Quest -// for MD using quantum forces - -// Syntax: lmpqst Niter in.lammps in.quest -// Niter = # of MD iterations -// in.lammps = LAMMPS input script -// in.quest = Quest input script - -#include -#include -#include -#include -#include "stdint.h" - -#include "many2one.h" -#include "one2many.h" -#include "files.h" -#include "memory.h" -#include "error.h" - -#define QUOTE_(x) #x -#define QUOTE(x) QUOTE_(x) - -#include "lmppath.h" -#include QUOTE(LMPPATH/src/lammps.h) -#include QUOTE(LMPPATH/src/library.h) -#include QUOTE(LMPPATH/src/input.h) -#include QUOTE(LMPPATH/src/modify.h) -#include QUOTE(LMPPATH/src/fix.h) -#include QUOTE(LMPPATH/src/fix_external.h) - -#include "qstexe.h" - -using namespace LAMMPS_NS; - -#define ANGSTROM_per_BOHR 0.529 -#define EV_per_RYDBERG 13.6056923 - -void quest_callback(void *, bigint, int, int *, double **, double **); - -struct Info { - int me; - Memory *memory; - LAMMPS *lmp; - char *quest_input; -}; - -/* ---------------------------------------------------------------------- */ - -int main(int narg, char **arg) -{ - int n; - char str[128]; - - // setup MPI - - MPI_Init(&narg,&arg); - MPI_Comm comm = MPI_COMM_WORLD; - - int me,nprocs; - MPI_Comm_rank(comm,&me); - MPI_Comm_size(comm,&nprocs); - - Memory *memory = new Memory(comm); - Error *error = new Error(comm); - - // command-line args - - if (narg != 4) error->all("Syntax: lmpqst Niter in.lammps in.quest"); - - int niter = atoi(arg[1]); - n = strlen(arg[2]) + 1; - char *lammps_input = new char[n]; - strcpy(lammps_input,arg[2]); - n = strlen(arg[3]) + 1; - char *quest_input = new char[n]; - strcpy(quest_input,arg[3]); - - // instantiate LAMMPS - - LAMMPS *lmp = new LAMMPS(0,NULL,MPI_COMM_WORLD); - - // create simulation in LAMMPS from in.lammps - - lmp->input->file(lammps_input); - - // make info available to callback function - - Info info; - info.me = me; - info.memory = memory; - info.lmp = lmp; - info.quest_input = quest_input; - - // set callback to Quest inside fix external - // this could also be done thru Python, using a ctypes callback - - int ifix = lmp->modify->find_fix("2"); - FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix]; - fix->set_callback(quest_callback,&info); - - // run LAMMPS for Niter - // each time it needs forces, it will invoke quest_callback - - sprintf(str,"run %d",niter); - lmp->input->one(str); - - // clean up - - delete lmp; - - delete memory; - delete error; - - delete [] lammps_input; - delete [] quest_input; - - MPI_Finalize(); -} - -/* ---------------------------------------------------------------------- - callback to Quest with atom IDs and coords from each proc - invoke Quest to compute forces, load them into f for LAMMPS to use - f can be NULL if proc owns no atoms -------------------------------------------------------------------------- */ - -void quest_callback(void *ptr, bigint ntimestep, - int nlocal, int *id, double **x, double **f) -{ - int i,j; - char str[128]; - - Info *info = (Info *) ptr; - - // boxlines = LAMMPS box size converted into Quest lattice vectors - - char **boxlines = NULL; - if (info->me == 0) { - boxlines = new char*[3]; - for (i = 0; i < 3; i++) boxlines[i] = new char[128]; - } - - double boxxlo = *((double *) lammps_extract_global(info->lmp,"boxxlo")); - double boxxhi = *((double *) lammps_extract_global(info->lmp,"boxxhi")); - double boxylo = *((double *) lammps_extract_global(info->lmp,"boxylo")); - double boxyhi = *((double *) lammps_extract_global(info->lmp,"boxyhi")); - double boxzlo = *((double *) lammps_extract_global(info->lmp,"boxzlo")); - double boxzhi = *((double *) lammps_extract_global(info->lmp,"boxzhi")); - double boxxy = *((double *) lammps_extract_global(info->lmp,"xy")); - double boxxz = *((double *) lammps_extract_global(info->lmp,"xz")); - double boxyz = *((double *) lammps_extract_global(info->lmp,"yz")); - - double xprd = (boxxhi-boxxlo)/ANGSTROM_per_BOHR; - double yprd = (boxyhi-boxylo)/ANGSTROM_per_BOHR; - double zprd = (boxzhi-boxzlo)/ANGSTROM_per_BOHR; - double xy = boxxy/ANGSTROM_per_BOHR; - double xz = boxxz/ANGSTROM_per_BOHR; - double yz = boxyz/ANGSTROM_per_BOHR; - - if (info->me == 0) { - sprintf(boxlines[0],"%g %g %g\n",xprd,0.0,0.0); - sprintf(boxlines[1],"%g %g %g\n",xy,yprd,0.0); - sprintf(boxlines[2],"%g %g %g\n",xz,yz,zprd); - } - - // xlines = x for atoms on each proc converted to text lines - // xlines is suitable for insertion into Quest input file - // convert LAMMPS Angstroms to Quest bohr - - int natoms; - MPI_Allreduce(&nlocal,&natoms,1,MPI_INT,MPI_SUM,MPI_COMM_WORLD); - - Many2One *lmp2qst = new Many2One(MPI_COMM_WORLD); - lmp2qst->setup(nlocal,id,natoms); - - char **xlines = NULL; - double **xquest = NULL; - if (info->me == 0) { - xquest = info->memory->create_2d_double_array(natoms,3,"lmpqst:xquest"); - xlines = new char*[natoms]; - for (i = 0; i < natoms; i++) xlines[i] = new char[128]; - } - - if (info->me == 0) lmp2qst->gather(&x[0][0],3,&xquest[0][0]); - else lmp2qst->gather(&x[0][0],3,NULL); - - if (info->me == 0) { - for (i = 0; i < natoms; i++) { - xquest[i][0] /= ANGSTROM_per_BOHR; - xquest[i][1] /= ANGSTROM_per_BOHR; - xquest[i][2] /= ANGSTROM_per_BOHR; - } - for (i = 0; i < natoms; i++) { - sprintf(xlines[i],"%d %d %g %g %g\n",i+1,1, - xquest[i][0],xquest[i][1],xquest[i][2]); - } - } - - // one-processor tasks: - // whack all lcao.* files - // cp quest_input to lcao.in - // replace atom coords section of lcao.in with new atom coords - // run Quest on one proc, save screen output to file - // flines = atom forces extracted from Quest screen file - // fquest = atom forces - // convert Quest Ryd/bohr to LAMMPS eV/Angstrom - - char **flines = NULL; - double **fquest = NULL; - if (info->me == 0) { - fquest = info->memory->create_2d_double_array(natoms,3,"lmpqst:fquest"); - flines = new char*[natoms]; - for (i = 0; i < natoms; i++) flines[i] = new char[128]; - } - - if (info->me == 0) { - system("rm lcao.*"); - sprintf(str,"cp %s lcao.in",info->quest_input); - system(str); - sprintf(str,"cp %s lcao.x",QUOTE(QUEST)); - system(str); - replace("lcao.in","primitive lattice vectors",3,boxlines); - replace("lcao.in","atom, type, position vector",natoms,xlines); - system("lcao.x > lcao.screen"); - extract("lcao.screen","atom x force " - "y force z force",natoms,flines); - - int itmp; - for (i = 0; i < natoms; i++) - sscanf(flines[i],"%d %lg %lg %lg",&itmp, - &fquest[i][0],&fquest[i][1],&fquest[i][2]); - - for (i = 0; i < natoms; i++) { - fquest[i][0] *= EV_per_RYDBERG / ANGSTROM_per_BOHR; - fquest[i][1] *= EV_per_RYDBERG / ANGSTROM_per_BOHR; - fquest[i][2] *= EV_per_RYDBERG / ANGSTROM_per_BOHR; - } - } - - // convert fquest on one proc into f for atoms on each proc - - One2Many *qst2lmp = new One2Many(MPI_COMM_WORLD); - qst2lmp->setup(natoms,nlocal,id); - double *fvec = NULL; - if (f) fvec = &f[0][0]; - if (info->me == 0) qst2lmp->scatter(&fquest[0][0],3,fvec); - else qst2lmp->scatter(NULL,3,fvec); - - // clean up - // some data only exists on proc 0 - - delete lmp2qst; - delete qst2lmp; - - info->memory->destroy_2d_double_array(xquest); - info->memory->destroy_2d_double_array(fquest); - - if (boxlines) { - for (i = 0; i < 3; i++) delete [] boxlines[i]; - delete [] boxlines; - } - if (xlines) { - for (i = 0; i < natoms; i++) delete [] xlines[i]; - delete [] xlines; - } - if (flines) { - for (i = 0; i < natoms; i++) delete [] flines[i]; - delete [] flines; - } -} diff --git a/examples/COUPLE/lammps_quest/log.lammps.1 b/examples/COUPLE/lammps_quest/log.lammps.1 deleted file mode 100644 index 71e4ac56fc..0000000000 --- a/examples/COUPLE/lammps_quest/log.lammps.1 +++ /dev/null @@ -1,58 +0,0 @@ -LAMMPS (20 Sep 2010) -# LAMMPS input for coupling MD/Quantum - -units metal -dimension 3 -atom_style atomic -atom_modify sort 0 0.0 - -lattice diamond 5.43 -Lattice spacing in x,y,z = 5.43 5.43 5.43 -region box block 0 1 0 1 0 1 -create_box 1 box -Created orthogonal box = (0 0 0) to (5.43 5.43 5.43) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 8 atoms -mass 1 28.08 - -velocity all create 300.0 87293 loop geom - -fix 1 all nve -fix 2 all external - -dump 1 all custom 1 dump.md id type x y z fx fy fz -thermo 1 -run 10 -Memory usage per processor = 1.25982 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 0 0 0.2714463 1810.9378 - 1 298.22165 0 0 0.26983722 1800.2029 - 2 293.2839 0 0 0.26536943 1770.3964 - 3 286.18537 0 0 0.25894654 1727.5464 - 4 277.61576 0 0 0.25119258 1675.8163 - 5 267.3325 0 0 0.24188807 1613.7418 - 6 254.94702 0 0 0.23068142 1538.9774 - 7 240.91176 0 0 0.21798202 1454.2541 - 8 226.27996 0 0 0.20474287 1365.9298 - 9 212.1059 0 0 0.19191788 1280.3687 - 10 199.27609 0 0 0.18030919 1202.922 -Loop time of 80.663 on 1 procs for 10 steps with 8 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 4.91142e-05 (6.08882e-05) -Outpt time (%) = 0.00111485 (0.0013821) -Other time (%) = 80.6618 (99.9986) - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 10 ave 10 max 10 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/COUPLE/lammps_quest/log.lammps.4 b/examples/COUPLE/lammps_quest/log.lammps.4 deleted file mode 100644 index 350878f60e..0000000000 --- a/examples/COUPLE/lammps_quest/log.lammps.4 +++ /dev/null @@ -1,58 +0,0 @@ -LAMMPS (20 Sep 2010) -# LAMMPS input for coupling MD/Quantum - -units metal -dimension 3 -atom_style atomic -atom_modify sort 0 0.0 - -lattice diamond 5.43 -Lattice spacing in x,y,z = 5.43 5.43 5.43 -region box block 0 1 0 1 0 1 -create_box 1 box -Created orthogonal box = (0 0 0) to (5.43 5.43 5.43) - 1 by 2 by 2 processor grid -create_atoms 1 box -Created 8 atoms -mass 1 28.08 - -velocity all create 300.0 87293 loop geom - -fix 1 all nve -fix 2 all external - -dump 1 all custom 1 dump.md id type x y z fx fy fz -thermo 1 -run 10 -Memory usage per processor = 1.25928 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 0 0 0.2714463 1810.9378 - 1 298.22166 0 0 0.26983722 1800.2029 - 2 293.28391 0 0 0.26536944 1770.3964 - 3 286.18538 0 0 0.25894655 1727.5464 - 4 277.61578 0 0 0.25119259 1675.8164 - 5 267.33252 0 0 0.24188809 1613.7419 - 6 254.94703 0 0 0.23068143 1538.9774 - 7 240.91175 0 0 0.21798202 1454.254 - 8 226.27997 0 0 0.20474287 1365.9299 - 9 212.10594 0 0 0.19191791 1280.3689 - 10 199.27613 0 0 0.18030923 1202.9223 -Loop time of 79.8256 on 4 procs for 10 steps with 8 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000365376 (0.000457718) -Outpt time (%) = 0.00169969 (0.00212925) -Other time (%) = 79.8236 (99.9974) - -Nlocal: 2 ave 2 max 2 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5 ave 5 max 5 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/COUPLE/lammps_quest/qstexe.h b/examples/COUPLE/lammps_quest/qstexe.h deleted file mode 100644 index 19d49bd7d9..0000000000 --- a/examples/COUPLE/lammps_quest/qstexe.h +++ /dev/null @@ -1 +0,0 @@ -#define QUEST /home/sjplimp/csrf/quest/src/lcao.x diff --git a/examples/COUPLE/lammps_quest/si_111.in b/examples/COUPLE/lammps_quest/si_111.in deleted file mode 100644 index 7c7eedfa48..0000000000 --- a/examples/COUPLE/lammps_quest/si_111.in +++ /dev/null @@ -1,161 +0,0 @@ -do setup -do iters -do force -no relax -setup data -title -Si 1x1x1 unit cell -functional -PBE -dimensions of system (0=cluster ... 3=bulk) -3 -primitive lattice vectors -10.261212 0.000000 0.000000 -0.000000 10.261212 0.000000 -0.000000 0.000000 10.261212 -grid dimensions -10 10 10 -atom types -1 -type number, label: - 1 Si_pbe -notes5 - Originally constructed by Peter A. Schultz, 12Apr01 - potential generated by new Hamann program PUNSLDX - Cite use with: D.R. Hamann, unpublished. - Potential: "standard" setting out to l=2 - Basis: amended Jun05 for better (2d/1d not 1d/1d) d-function -effective nuclear charge (s2p2 to 10.0) - 4.00000000d+00 -pseudopotentials: Lmax, and effective gaussian range - 2 0.86000000d+00 -functional type used in generating potential: -PBE -radial mesh: number of points for local and non-local pot integrals - 80 67 -mesh points for nuclear potential; ham2dh - 0.02500000 0.02696978 0.02909477 0.03138719 0.03386023 0.03652812 - 0.03940622 0.04251109 0.04586060 0.04947402 0.05337215 0.05757741 - 0.06211402 0.06700807 0.07228773 0.07798338 0.08412779 0.09075634 - 0.09790716 0.10562140 0.11394345 0.12292121 0.13260635 0.14305458 - 0.15432605 0.16648562 0.17960325 0.19375443 0.20902061 0.22548964 - 0.24325628 0.26242278 0.28309943 0.30540522 0.32946852 0.35542780 - 0.38343245 0.41364362 0.44623518 0.48139466 0.51932441 0.56024270 - 0.60438500 0.65200533 0.70337773 0.75879783 0.81858456 0.88308197 - 0.95266121 1.02772271 1.10869840 1.19605428 1.29029305 1.39195702 - 1.50163124 1.61994684 1.74758469 1.88527930 2.03382306 2.19407079 - 2.36694466 2.55343950 2.75462852 2.97166951 3.20581145 3.45840177 - 3.73089402 4.02485632 4.34198031 4.68409093 5.05315693 5.45130215 - 5.88081777 6.34417553 6.84404189 7.38329340 7.96503329 8.59260927 - 9.26963282 10.00000000 -radwts: weights for radial points - 0.00189603 0.00204542 0.00220659 0.00238045 0.00256800 0.00277034 - 0.00298862 0.00322410 0.00347813 0.00375218 0.00404781 0.00436675 - 0.00471081 0.00508198 0.00548240 0.00591436 0.00638036 0.00688308 - 0.00742541 0.00801047 0.00864162 0.00932251 0.01005704 0.01084945 - 0.01170429 0.01262649 0.01362135 0.01469459 0.01585240 0.01710143 - 0.01844888 0.01990249 0.02147064 0.02316234 0.02498733 0.02695611 - 0.02908002 0.03137128 0.03384307 0.03650961 0.03938625 0.04248955 - 0.04583736 0.04944895 0.05334510 0.05754823 0.06208254 0.06697411 - 0.07225109 0.07794385 0.08408515 0.09071034 0.09785753 0.10556786 - 0.11388570 0.12285891 0.13253914 0.14298208 0.15424783 0.16640123 - 0.17951222 0.19365623 0.20891467 0.22537535 0.24313298 0.26228977 - 0.28295594 0.30525043 0.32930153 0.35524766 0.38323811 0.41343397 - 0.44600900 0.48115067 0.51906119 0.55995874 0.60407867 0.65167486 - 0.70302122 0.75841323 -non-local potential: l,potential*integration weight - 0 0.62022930 0.62128855 0.62243016 0.62366033 0.62498568 0.62641328 - 0.62795061 0.62960563 0.63138673 0.63330275 0.63536294 0.63757692 - 0.63995464 0.64250630 0.64524218 0.64817253 0.65130735 0.65465605 - 0.65822713 0.66202767 0.66606269 0.67033437 0.67484108 0.67957602 - 0.68452576 0.68966817 0.69497006 0.70038419 0.70584566 0.71126756 - 0.71653578 0.72150290 0.72598113 0.72973436 0.73246932 0.73382636 - 0.73337030 0.73058243 0.72485505 0.71549107 0.70171167 0.68267654 - 0.65752236 0.62542611 0.58570073 0.53792896 0.48213811 0.41900888 - 0.35009536 0.27800640 0.20646172 0.14009458 0.08384960 0.04186877 - 0.01596164 0.00423035 0.00115036 0.00066636 0.00047879 0.00029939 - 0.00016329 0.00007995 0.00003517 0.00001362 0.00000445 0.00000111 - 0.00000016 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 -non-local potential: l,potential*integration weight - 1 0.59551624 0.59463303 0.59368033 0.59265268 0.59154422 0.59034862 - 0.58905906 0.58766819 0.58616811 0.58455033 0.58280567 0.58092430 - 0.57889565 0.57670833 0.57435015 0.57180802 0.56906791 0.56611482 - 0.56293268 0.55950435 0.55581158 0.55183493 0.54755377 0.54294628 - 0.53798942 0.53265896 0.52692951 0.52077458 0.51416671 0.50707751 - 0.49947790 0.49133817 0.48262822 0.47331766 0.46337588 0.45277197 - 0.44147437 0.42945016 0.41666374 0.40307468 0.38863443 0.37328165 - 0.35693601 0.33949042 0.32080256 0.30068740 0.27891443 0.25521609 - 0.22931791 0.20100526 0.17024474 0.13737521 0.10336405 0.07007167 - 0.04035673 0.01767907 0.00470635 0.00076638 0.00047880 0.00029939 - 0.00016329 0.00007995 0.00003517 0.00001362 0.00000445 0.00000111 - 0.00000016 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 -non-local potential: l,potential*integration weight - 2 0.56305372 0.55961728 0.55591134 0.55191498 0.54760572 0.54295941 - 0.53795013 0.53255008 0.52672947 0.52045641 0.51369682 0.50641433 - 0.49857022 0.49012333 0.48103004 0.47124429 0.46071759 0.44939919 - 0.43723624 0.42417413 0.41015690 0.39512792 0.37903070 0.36181001 - 0.34341340 0.32379300 0.30290805 0.28072780 0.25723539 0.23243242 - 0.20634465 0.17902876 0.15058041 0.12114359 0.09092117 0.06018665 - 0.02929636 -0.00129833 -0.03104046 -0.05926034 -0.08517498 -0.10789810 - -0.12646610 -0.13988656 -0.14721657 -0.14767751 -0.14080976 -0.12666296 - -0.10600305 -0.08049270 -0.05276798 -0.02629475 -0.00486427 0.00837657 - 0.01228139 0.00892332 0.00342796 0.00074936 0.00047880 0.00029939 - 0.00016329 0.00007995 0.00003517 0.00001362 0.00000445 0.00000111 - 0.00000016 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 -number of radial functions **** Si PBE Ham-II basis 20Feb01-PAS **** - 5 -angular momentum, number of alphas - 0 4 -alphas - s - 4s/2/4s407 (bulk Si dzp Eopt+reopt c1) - 0.10460000d+00 0.27226300d+00 1.30050800d+00 2.60103000d+00 -wave function coefficients - 0.20995300d+00 0.55978200d+00 -0.99128200d+00 0.33487100d+00 -angular momentum, number of alphas - 1 3 -alphas - p - 3p/2/3p492 (bulk Si dzp Eopt + reopt c1) - 0.09424100d+00 0.31767900d+00 1.56114500d+00 -wave function coefficients - 0.06761600d+00 0.31821200d+00 -0.06638300d+00 -angular momentum, number of alphas - 0 1 -alphas - s - second zeta s polarization - 0.10460000d+00 -wave function coefficients - 1.00000000d+00 -angular momentum, number of alphas - 1 1 -alphas - p - second zeta p polarization - 0.09424100d+00 -wave function coefficients - 1.00000000d+00 -angular momentum, number of alphas - 2 2 -alphas - d - angular polarization (dzp Eopt) - 0.32000000d+00 1.40000000d+00 -wave function coefficients - 0.31557000d+00 1.00000000d+00 -shell occupancies for this silicon, Si: s(2.00)p(2.00) - 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -end atom file -number of atoms in unit cell -8 -atom, type, position vector -1 1 0.0000000000 0.0000000000 0.0000000000 -2 1 5.1306060590 5.1306060590 0.0000000000 -3 1 5.1306060590 0.0000000000 5.1306060590 -4 1 0.0000000000 5.1306060590 5.1306060590 -5 1 2.5653030295 2.5653030295 2.5653030295 -6 1 7.6959090885 7.6959090885 2.5653030295 -7 1 7.6959090885 2.5653030295 7.6959090885 -8 1 2.5653030295 7.6959090885 7.6959090885 -kgrid -0 0 0 -end setup phase data -run phase input data -end of run phase data diff --git a/examples/COUPLE/lammps_spparks/Makefile.g++ b/examples/COUPLE/lammps_spparks/Makefile.mpi similarity index 75% rename from examples/COUPLE/lammps_spparks/Makefile.g++ rename to examples/COUPLE/lammps_spparks/Makefile.mpi index df90a14e4a..103551e1e9 100644 --- a/examples/COUPLE/lammps_spparks/Makefile.g++ +++ b/examples/COUPLE/lammps_spparks/Makefile.mpi @@ -2,18 +2,20 @@ SHELL = /bin/sh +# Paths to your local LAMMPS and SPPARKS home directories + +LAMMPS = /home/sjplimp/lammps/git +SPPARKS = /home/sjplimp/spparks/git + # System-specific settings -LAMMPS = /home/sjplimp/lammps -SPPARKS = /home/sjplimp/spparks - -CC = g++ +CC = mpicxx CCFLAGS = -g -O -DMPICH_IGNORE_CXX_SEEK -I../library DEPFLAGS = -M -LINK = g++ +LINK = mpicxx LINKFLAGS = -g -O -L../library -L${LAMMPS}/src -L${SPPARKS}/src -USRLIB = -lcouple -llmp_g++ -lspk_g++ -SYSLIB = -lfftw -lmpich -lpthread +USRLIB = -lcouple -llammps_mpi -lspparks_mpi +SYSLIB = ARCHIVE = ar ARFLAGS = -rc SIZE = size diff --git a/examples/COUPLE/lammps_spparks/README b/examples/COUPLE/lammps_spparks/README index a8fc2140d6..4a8fbe8acf 100644 --- a/examples/COUPLE/lammps_spparks/README +++ b/examples/COUPLE/lammps_spparks/README @@ -1,44 +1,67 @@ -IMPORTANT NOTE: This example has not been updated since 2013, -so it is not likely to work anymore out of the box. There have -been changes to LAMMPS and its library interface that would need -to be applied. Please see the manual for the documentation of -the library interface. - This directory has an application that models grain growth in the presence of strain. -The grain growth is simulated by a Potts model in a kinetic Monte -Carlo code SPPARKS. Clusters of like spins on a lattice represent -grains. The Hamiltonian for the energy due of a collection of spins -includes a strain term and is described on this page in the SPPARKS -documentation: +The grain growth is simulated by a Potts model in the kinetic Monte +Carlo code SPPARKS -- https://spparks.github.io -http://spparks.sandia.gov/doc/app_potts_strain.html. +Clusters of like spins on a lattice represent grains. The Hamiltonian +for the energy due of a collection of spins includes a strain term and +is described on this page in the SPPARKS documentation: -The strain is computed by the molecular dynamics code LAMMPS as a -particle displacement where pairs of atoms across a grain boundary are -of different types and thus push off from each other due to a -Lennard-Jones sigma between particles of different types that is -larger than the sigma between particles of the same type (interior to -grains). +https://spparks.github.io/doc/app_potts_strain.html + +The strain is computed by the LAMMPS molecular dynamics code -- +https://www.lammps.org -- as a particle displacement where pairs of +atoms across a grain boundary are of different types and thus push off +from each other due to a Lennard-Jones sigma between particles of +different types that is larger than the sigma between particles of the +same type (interior to grains). lmpspk.cpp main program - it links LAMMPS and SPPARKS as libraries + it links to LAMMPS and SPPARKS as libraries in.spparks SPPARKS input script, without the run command lmppath.h contains path to LAMMPS home directory spkpath.h contains path to SPPARKS home directory -After editing the Makefile, lmppath.h, and spkpath.h to make them -suitable for your box, type: +----------------------------------- -make -f Makefile.g++ +(1) To build and run this coupled application, you must have SPPARKS +built on your system. It's WWW site is https://spparks.github.io and +it can be downloaded as a tarball or cloned as a local Git repo. -and you should get the lmpspk executable. +To build SPPARKS, do the following: -NOTE: To build and run this coupled application, you must of course, -have SPPARKS built on your system. It's WWW site is -http://www.sandia.gov/~sjplimp/spparks.html. It is an open-source -code, written by two of the LAMMPS authors. +% cd spparks/src +% make mpi +% make mode=lib mpi # build SPPARKS as a library + +----------------------------------- + +(2) You must also build the coupling library in +lammps/examples/COUPLE/library. + +To build the coupling library, do the following: + +% cd lammps/examples/COUPLE/library +% make -f Makefile.mpi + +----------------------------------- + +(3) Edit the Makefile.mpi, lmppath.h, and spkpath.h files in this +directory to make them suitable for your box. Each of the 3 files +has a comment telling you what to do. + +----------------------------------- + +(4) Build the coupled lmpspk application in this directory. + +% make -f Makefile.mpi + +This should give you a lmpspk executable. + +----------------------------------- + +(5) Run the test simulation You can run lmpspk in serial or parallel as: @@ -52,7 +75,7 @@ Ndelta = time to run MC in each iteration Sfactor = multiplier on strain effect in.spparks = SPPARKS input script -The log files are for this run: +The log files included in this directory are for this run: % lmpspk 20 10.0 1 in.spparks @@ -70,11 +93,15 @@ The driver code launches both SPPARKS and LAMMPS in parallel and they both decompose their spatial domains in the same manner. The datums in SPPARKS (lattice sites) are the same as the datums in LAMMPS (coarse-grained particles). If this were not the case, more -sophisticated inter-code communication could be performed. +sophisticated inter-code communication could be performed. Note that +the in.lammps and data.lammps files are not inputs; they are generated +by the lmpspk driver. -You can look at the log files in the directory to see sample LAMMPS -and SPPARKS output for this simulation. Dump files produced by the -run are stored as dump.mc and dump.md. The image*.png files show -snapshots from both the LAMMPS and SPPARKS output. Note that the -in.lammps and data.lammps files are not inputs; they are generated by -the lmpspk driver. +You can look at the log files in the directory to see LAMMPS and +SPPARKS output for this simulation run on 1 and 4 processors. Dump +files produced by the run are named dump.mc and dump.md. The image +PPM files show snapshots from the SPPARKS and LAMMPS output. Compare +the image_spparks.0019.ppm and image_lammps.0190.ppm file. They were +written at the same point in the simulation by both codes. The color +maps for the 2 codes are not the same, but the morphology of the +grains is. diff --git a/examples/COUPLE/lammps_spparks/in.lammps b/examples/COUPLE/lammps_spparks/in.lammps index 892ee492eb..103206de68 100644 --- a/examples/COUPLE/lammps_spparks/in.lammps +++ b/examples/COUPLE/lammps_spparks/in.lammps @@ -111,4 +111,6 @@ pair_coeff 100 100 1.0 1.0 compute da all displace/atom dump 1 all atom 10 dump.md +dump 2 all image 10 image_lammps.*.ppm type type zoom 1.6 +dump_modify 2 pad 4 acolor * red/green/blue/aqua/magenta/yellow thermo 1 diff --git a/examples/COUPLE/lammps_spparks/in.spparks b/examples/COUPLE/lammps_spparks/in.spparks index c2bb5b74b2..ddd200a210 100644 --- a/examples/COUPLE/lammps_spparks/in.spparks +++ b/examples/COUPLE/lammps_spparks/in.spparks @@ -20,4 +20,8 @@ diag_style energy temperature 1.0 stats 10.0 -dump 1 10.0 dump.mc +dump 1 text 10.0 dump.mc id site x y + +dump 2 image 1000 image_spparks.*.ppm site site view 0 0 box no 0.1 & + crange 1 100 drange 1 1 shape cube zoom 1.5 size 512 512 +dump_modify 2 pad 4 diff --git a/examples/COUPLE/lammps_spparks/lmppath.h b/examples/COUPLE/lammps_spparks/lmppath.h index 73f304abce..0d47e71319 100644 --- a/examples/COUPLE/lammps_spparks/lmppath.h +++ b/examples/COUPLE/lammps_spparks/lmppath.h @@ -1 +1,3 @@ -#define LMPPATH /home/sjplimp/lammps +// path to your LAMMPS home directory + +#define LMPPATH /home/sjplimp/lammps/git diff --git a/examples/COUPLE/lammps_spparks/lmpspk.cpp b/examples/COUPLE/lammps_spparks/lmpspk.cpp index 2e234c89f1..045a4a05a8 100644 --- a/examples/COUPLE/lammps_spparks/lmpspk.cpp +++ b/examples/COUPLE/lammps_spparks/lmpspk.cpp @@ -14,8 +14,8 @@ #include "lammps_data_write.h" #include "many2many.h" -#include "memory.h" -#include "error.h" +#include "memorylib.h" +#include "errorlib.h" #define QUOTE_(x) #x #define QUOTE(x) QUOTE_(x) @@ -51,8 +51,8 @@ int main(int narg, char **arg) MPI_Comm_rank(comm,&me); MPI_Comm_size(comm,&nprocs); - Memory *memory = new Memory(comm); - Error *error = new Error(comm); + MemoryLib *memory = new MemoryLib(comm); + ErrorLib *error = new ErrorLib(comm); // command-line args @@ -83,28 +83,28 @@ int main(int narg, char **arg) double **xyz; double *strain; - dimension = *((int *) spparks_extract(spk,"dimension")); - nglobal = *((int *) spparks_extract(spk,"nglobal")); - nlocal_spparks = *((int *) spparks_extract(spk,"nlocal")); + dimension = *((int *) spparks_extract(spk,(char *) "dimension")); + nglobal = *((int *) spparks_extract(spk,(char *) "nglobal")); + nlocal_spparks = *((int *) spparks_extract(spk,(char *) "nlocal")); - boxxlo = *((double *) spparks_extract(spk,"boxxlo")); - boxxhi = *((double *) spparks_extract(spk,"boxxhi")); - boxylo = *((double *) spparks_extract(spk,"boxylo")); - boxyhi = *((double *) spparks_extract(spk,"boxyhi")); + boxxlo = *((double *) spparks_extract(spk,(char *) "boxxlo")); + boxxhi = *((double *) spparks_extract(spk,(char *) "boxxhi")); + boxylo = *((double *) spparks_extract(spk,(char *) "boxylo")); + boxyhi = *((double *) spparks_extract(spk,(char *) "boxyhi")); if (dimension == 3) { - boxzlo = *((double *) spparks_extract(spk,"boxzlo")); - boxzhi = *((double *) spparks_extract(spk,"boxzhi")); + boxzlo = *((double *) spparks_extract(spk,(char *) "boxzlo")); + boxzhi = *((double *) spparks_extract(spk,(char *) "boxzhi")); } else { boxzlo = -0.5; boxzhi = 0.5; } - id_spparks = (int *) spparks_extract(spk,"id"); - spins = (int *) spparks_extract(spk,"site"); - xyz = (double **) spparks_extract(spk,"xyz"); + id_spparks = (int *) spparks_extract(spk,(char *) "id"); + spins = (int *) spparks_extract(spk,(char *) "site"); + xyz = (double **) spparks_extract(spk,(char *) "xyz"); - nspins = *((int *) spparks_extract(spk,"nspins")); - strain = (double *) spparks_extract(spk,"strain"); + nspins = *((int *) spparks_extract(spk,(char *) "nspins")); + strain = (double *) spparks_extract(spk,(char *) "strain"); // write a LAMMPS input script using SPPARKS params @@ -114,7 +114,7 @@ int main(int narg, char **arg) fprintf(fp,"units lj\n"); sprintf(str,"dimension %d\n",dimension); - fprintf(fp,str); + fprintf(fp,"%s",str); fprintf(fp,"atom_style atomic\n\n"); fprintf(fp,"read_data data.lammps\n"); @@ -124,12 +124,14 @@ int main(int narg, char **arg) fprintf(fp,"pair_coeff * * 1.0 1.2\n"); for (i = 0; i < nspins; i++) { sprintf(str,"pair_coeff %d %d 1.0 1.0\n",i+1,i+1); - fprintf(fp,str); + fprintf(fp,"%s",str); } fprintf(fp,"\n"); fprintf(fp,"compute da all displace/atom\n\n"); fprintf(fp,"dump 1 all atom 10 dump.md\n"); + fprintf(fp,"dump 2 all image 10 image_lammps.*.ppm type type zoom 1.6\n"); + fprintf(fp,"dump_modify 2 pad 4 acolor * red/green/blue/aqua/magenta/yellow\n"); fprintf(fp,"thermo 1\n"); fclose(fp); @@ -138,12 +140,12 @@ int main(int narg, char **arg) // write a LAMMPS data file using SPPARKS data LAMMPSDataWrite *lwd = new LAMMPSDataWrite(MPI_COMM_WORLD); - lwd->file("data.lammps"); - lwd->header("%d atoms",nglobal); - lwd->header("%d atom types",nspins); - lwd->header("%g %g xlo xhi",boxxlo,boxxhi); - lwd->header("%g %g ylo yhi",boxylo,boxyhi); - lwd->header("%g %g zlo zhi",boxzlo,boxzhi); + lwd->file((char *) "data.lammps"); + lwd->header((char *) "%d atoms",nglobal); + lwd->header((char *) "%d atom types",nspins); + lwd->header((char *) "%g %g xlo xhi",boxxlo,boxxhi); + lwd->header((char *) "%g %g ylo yhi",boxylo,boxyhi); + lwd->header((char *) "%g %g zlo zhi",boxzlo,boxzhi); lwd->atoms(nlocal_spparks); lwd->atoms(id_spparks); lwd->atoms(spins); diff --git a/examples/COUPLE/lammps_spparks/log.lammps.1 b/examples/COUPLE/lammps_spparks/log.lammps.1 index ea0a2621a7..62836f0984 100644 --- a/examples/COUPLE/lammps_spparks/log.lammps.1 +++ b/examples/COUPLE/lammps_spparks/log.lammps.1 @@ -1,12 +1,15 @@ -LAMMPS (20 Sep 2010) +LAMMPS (22 Dec 2022) units lj dimension 2 atom_style atomic read_data data.lammps +Reading data file ... orthogonal box = (0 0 -0.5) to (50 50 0.5) - 1 by 1 by 1 processor grid + 1 by 1 by 1 MPI processor grid + reading atoms ... 2500 atoms + read_data CPU = 0.002 seconds mass * 1.0 pair_style lj/cut 2.5 @@ -117,862 +120,995 @@ compute da all displace/atom dump 1 all atom 10 dump.md thermo 1 minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.85036 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 9.3150455 0 9.3150455 97.103602 - 1 0 3.0727032 0 3.0727032 56.391395 - 2 0 2.4831365 0 2.4831365 52.450383 - 3 0 2.1851987 0 2.1851987 50.430755 - 4 0 1.9671681 0 1.9671681 48.939108 - 5 0 1.8292753 0 1.8292753 47.969182 - 6 0 1.7386325 0 1.7386325 47.341991 - 7 0 1.6672907 0 1.6672907 46.865385 - 8 0 1.6046164 0 1.6046164 46.429986 - 9 0 1.5099314 0 1.5099314 45.748095 - 10 0 1.4106898 0 1.4106898 45.035856 -Loop time of 0.035866 on 1 procs for 10 steps with 2500 atoms +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 36 36 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.671 | 5.671 | 5.671 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 9.7588551 0 9.7588551 100.28325 + 1 0 3.3158342 0 3.3158342 58.289257 + 2 0 2.7383847 0 2.7383847 54.392267 + 3 0 2.3972463 0 2.3972463 52.096195 + 4 0 2.1694619 0 2.1694619 50.555289 + 5 0 2.038869 0 2.038869 49.665093 + 6 0 1.9381756 0 1.9381756 48.971813 + 7 0 1.8470779 0 1.8470779 48.339146 + 8 0 1.775845 0 1.775845 47.846328 + 9 0 1.7066694 0 1.7066694 47.373877 + 10 0 1.6462655 0 1.6462655 46.955902 +Loop time of 0.00610459 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 9.31504545511 1.50993136661 1.41068980202 - Force two-norm initial, final = 14635.9 857.658 - Force max component initial, final = 332.921 80.6474 - Final line search alpha, max atom move = 0.0003705 0.0298798 - Iterations, force evaluations = 10 17 + 9.75885514404605 1.70666939736662 1.64626549596211 + Force two-norm initial, final = 14741.879 780.54441 + Force max component initial, final = 333.07402 353.07756 + Final line search alpha, max atom move = 0.0003463738 0.12229681 + Iterations, force evaluations = 10 15 -Pair time (%) = 0.0250154 (69.7467) -Neigh time (%) = 0.00361013 (10.0656) -Comm time (%) = 0.000285625 (0.796368) -Outpt time (%) = 0.00396585 (11.0574) -Other time (%) = 0.00298905 (8.33394) +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0034132 | 0.0034132 | 0.0034132 | 0.0 | 55.91 +Neigh | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 19.46 +Comm | 6.6141e-05 | 6.6141e-05 | 6.6141e-05 | 0.0 | 1.08 +Output | 0.00091462 | 0.00091462 | 0.00091462 | 0.0 | 14.98 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0005228 | | | 8.56 -Nlocal: 2500 ave 2500 max 2500 min +Nlocal: 2500 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 526 ave 526 max 526 min +Nghost: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 27247 ave 27247 max 27247 min +Neighs: 27193 ave 27193 max 27193 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 27247 -Ave neighs/atom = 10.8988 +Total # of neighbors = 27193 +Ave neighs/atom = 10.8772 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 10 0 12.002101 0 12.002101 114.02687 - 11 0 5.3220163 0 5.3220163 70.950301 - 12 0 4.1162407 0 4.1162407 62.953059 - 13 0 3.2208482 0 3.2208482 56.887942 - 14 0 2.8397825 0 2.8397825 54.301623 - 15 0 2.019668 0 2.019668 48.619305 - 16 0 1.8710381 0 1.8710381 47.601138 - 17 0 1.5160328 0 1.5160328 45.108872 - 18 0 1.3630386 0 1.3630386 44.05177 - 19 0 1.1924745 0 1.1924745 42.849287 - 20 0 1.0523828 0 1.0523828 41.861394 -Loop time of 0.0252161 on 1 procs for 10 steps with 2500 atoms +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 10 0 12.574353 0 12.574353 117.44227 + 11 0 4.6635746 0 4.6635746 66.387659 + 12 0 3.3518769 0 3.3518769 57.511348 + 13 0 2.5374628 0 2.5374628 51.943915 + 14 0 2.1657576 0 2.1657576 49.389606 + 15 0 1.8754911 0 1.8754911 47.367037 + 16 0 1.6471768 0 1.6471768 45.779737 + 17 0 1.4049179 0 1.4049179 44.065957 + 18 0 1.2400837 0 1.2400837 42.926475 + 19 0 1.1632364 0 1.1632364 42.386897 + 20 0 1.1003972 0 1.1003972 41.941409 +Loop time of 0.00432945 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 12.0021008911 1.1924745171 1.0523827917 - Force two-norm initial, final = 21524.6 1259.91 - Force max component initial, final = 1527.37 241.935 - Final line search alpha, max atom move = 0.000346619 0.0838594 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.0147347 (58.4339) -Neigh time (%) = 0.00360608 (14.3007) -Comm time (%) = 0.000231743 (0.919027) -Outpt time (%) = 0.00401402 (15.9185) -Other time (%) = 0.00262952 (10.4279) - -Nlocal: 2500 ave 2500 max 2500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 528 ave 528 max 528 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 27366 ave 27366 max 27366 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 27366 -Ave neighs/atom = 10.9464 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 20 0 10.274114 0 10.274114 102.04597 - 21 0 4.2587067 0 4.2587067 63.257085 - 22 0 3.4579606 0 3.4579606 57.918783 - 23 0 2.6091259 0 2.6091259 52.140871 - 24 0 2.2414512 0 2.2414512 49.626887 - 25 0 1.4257571 0 1.4257571 43.928929 - 26 0 1.2604412 0 1.2604412 42.77986 - 27 0 0.93381201 0 0.93381201 40.441383 - 28 0 0.77305388 0 0.77305388 39.333891 - 29 0 0.66272332 0 0.66272332 38.57176 - 30 0 0.57357831 0 0.57357831 37.947153 -Loop time of 0.026665 on 1 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 10.2741143789 0.662723315031 0.57357831099 - Force two-norm initial, final = 20598.4 860.344 - Force max component initial, final = 1387.12 253.617 - Final line search alpha, max atom move = 0.00039155 0.0993038 + 12.5743526722528 1.16323636707197 1.10039721739008 + Force two-norm initial, final = 22900.94 1156.7917 + Force max component initial, final = 1198.4264 411.5051 + Final line search alpha, max atom move = 0.00022229399 0.091475111 Iterations, force evaluations = 10 11 -Pair time (%) = 0.0160739 (60.2811) -Neigh time (%) = 0.00360513 (13.5201) -Comm time (%) = 0.000238419 (0.894126) -Outpt time (%) = 0.00400496 (15.0195) -Other time (%) = 0.00274253 (10.2851) +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0023727 | 0.0023727 | 0.0023727 | 0.0 | 54.80 +Neigh | 0.00071283 | 0.00071283 | 0.00071283 | 0.0 | 16.46 +Comm | 3.8575e-05 | 3.8575e-05 | 3.8575e-05 | 0.0 | 0.89 +Output | 0.00080629 | 0.00080629 | 0.00080629 | 0.0 | 18.62 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.000399 | | | 9.22 -Nlocal: 2500 ave 2500 max 2500 min +Nlocal: 2500 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 533 ave 533 max 533 min +Nghost: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 27534 ave 27534 max 27534 min +Neighs: 27202 ave 27202 max 27202 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 27534 -Ave neighs/atom = 11.0136 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 30 0 8.9362793 0 8.9362793 92.757153 - 31 0 3.9724633 0 3.9724633 60.7212 - 32 0 2.6325511 0 2.6325511 51.784932 - 33 0 1.9937863 0 1.9937863 47.422917 - 34 0 1.6064073 0 1.6064073 44.757737 - 35 0 1.1546808 0 1.1546808 41.600404 - 36 0 0.93474074 0 0.93474074 40.067859 - 37 0 0.67833269 0 0.67833269 38.264916 - 38 0 0.51906207 0 0.51906207 37.145018 - 39 0 0.31997654 0 0.31997654 35.736062 - 40 0 0.18467885 0 0.18467885 34.785873 -Loop time of 0.0250409 on 1 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 8.93627934206 0.319976542343 0.184678853337 - Force two-norm initial, final = 18864.2 753.682 - Force max component initial, final = 1617.71 221.622 - Final line search alpha, max atom move = 0.000384932 0.0853095 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.0145993 (58.302) -Neigh time (%) = 0.00361705 (14.4446) -Comm time (%) = 0.000240088 (0.958783) -Outpt time (%) = 0.00393724 (15.7233) -Other time (%) = 0.00264716 (10.5714) - -Nlocal: 2500 ave 2500 max 2500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 531 ave 531 max 531 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 27582 ave 27582 max 27582 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 27582 -Ave neighs/atom = 11.0328 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 40 0 7.767847 0 7.767847 84.925704 - 41 0 3.0582618 0 3.0582618 54.426036 - 42 0 2.3262167 0 2.3262167 49.551755 - 43 0 1.5424972 0 1.5424972 44.209493 - 44 0 1.1584069 0 1.1584069 41.573231 - 45 0 0.64653104 0 0.64653104 37.962296 - 46 0 0.40723134 0 0.40723134 36.303826 - 47 0 0.22801463 0 0.22801463 35.027621 - 48 0 0.083516845 0 0.083516845 34.013608 - 49 0 0.0031254794 0 0.0031254794 33.45763 - 50 0 -0.081313313 0 -0.081313313 32.838812 -Loop time of 0.0265579 on 1 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 7.76784700214 0.00312547942455 -0.0813133129634 - Force two-norm initial, final = 17487.9 1815.23 - Force max component initial, final = 1273.66 876.61 - Final line search alpha, max atom move = 0.00073525 0.644528 - Iterations, force evaluations = 10 11 - -Pair time (%) = 0.016026 (60.3437) -Neigh time (%) = 0.003613 (13.6042) -Comm time (%) = 0.000234604 (0.883367) -Outpt time (%) = 0.00397921 (14.9831) -Other time (%) = 0.0027051 (10.1857) - -Nlocal: 2500 ave 2500 max 2500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 535 ave 535 max 535 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 27865 ave 27865 max 27865 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 27865 -Ave neighs/atom = 11.146 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 50 0 7.6174014 0 7.6174014 83.803569 - 51 0 6.2032266 0 6.2032266 74.797688 - 52 0 2.5148735 0 2.5148735 50.744231 - 53 0 1.6582304 0 1.6582304 44.949256 - 54 0 1.1103519 0 1.1103519 41.160347 - 55 0 0.69940704 0 0.69940704 38.296984 - 56 0 0.31006967 0 0.31006967 35.549044 - 57 0 0.081622161 0 0.081622161 33.934922 - 58 0 -0.090832662 0 -0.090832662 32.712284 - 59 0 -0.21786156 0 -0.21786156 31.812246 - 60 0 -0.32169958 0 -0.32169958 31.078298 -Loop time of 0.0236218 on 1 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 7.6174013995 -0.217861563426 -0.321699583013 - Force two-norm initial, final = 21782.8 679.792 - Force max component initial, final = 8739.6 189.661 - Final line search alpha, max atom move = 0.000489439 0.0928273 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.0145402 (61.5541) -Neigh time (%) = 0.00240993 (10.2022) -Comm time (%) = 0.000175714 (0.743866) -Outpt time (%) = 0.00391126 (16.5578) -Other time (%) = 0.0025847 (10.942) - -Nlocal: 2500 ave 2500 max 2500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 541 ave 541 max 541 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 27986 ave 27986 max 27986 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 27986 -Ave neighs/atom = 11.1944 +Total # of neighbors = 27202 +Ave neighs/atom = 10.8808 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 60 0 5.8294051 0 5.8294051 71.780312 - 61 0 2.2883695 0 2.2883695 48.754944 - 62 0 0.81882056 0 0.81882056 38.788188 - 63 0 0.50349389 0 0.50349389 36.603591 - 64 0 0.13140705 0 0.13140705 33.961812 - 65 0 -0.085091833 0 -0.085091833 32.438467 - 66 0 -0.28867774 0 -0.28867774 30.97302 - 67 0 -0.42572348 0 -0.42572348 30.002898 - 68 0 -0.52736622 0 -0.52736622 29.258456 - 69 0 -0.66178936 0 -0.66178936 28.29934 - 70 0 -0.72324173 0 -0.72324173 27.862878 -Loop time of 0.0249891 on 1 procs for 10 steps with 2500 atoms +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 20 0 10.267994 0 10.267994 101.68414 + 21 0 7.141608 0 7.141608 81.693775 + 22 0 3.1687729 0 3.1687729 55.647427 + 23 0 2.5395295 0 2.5395295 51.399883 + 24 0 2.0407645 0 2.0407645 47.974373 + 25 0 1.7102376 0 1.7102376 45.673929 + 26 0 1.40203 0 1.40203 43.53372 + 27 0 1.1995071 0 1.1995071 42.121312 + 28 0 1.0250742 0 1.0250742 40.896969 + 29 0 0.87080716 0 0.87080716 39.811628 + 30 0 0.73493522 0 0.73493522 38.836829 +Loop time of 0.00452752 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 5.82940513955 -0.661789361841 -0.7232417307 - Force two-norm initial, final = 15029.7 727.267 - Force max component initial, final = 1482.04 154.38 - Final line search alpha, max atom move = 0.000666311 0.102865 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.0145392 (58.1823) -Neigh time (%) = 0.00362301 (14.4983) -Comm time (%) = 0.000231981 (0.928329) -Outpt time (%) = 0.00396943 (15.8846) -Other time (%) = 0.00262547 (10.5064) - -Nlocal: 2500 ave 2500 max 2500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 552 ave 552 max 552 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 28290 ave 28290 max 28290 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 28290 -Ave neighs/atom = 11.316 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 70 0 4.9285377 0 4.9285377 65.515598 - 71 0 1.5586603 0 1.5586603 43.561052 - 72 0 0.44697741 0 0.44697741 35.981964 - 73 0 0.069754802 0 0.069754802 33.298965 - 74 0 -0.2107147 0 -0.2107147 31.327263 - 75 0 -0.35830772 0 -0.35830772 30.28328 - 76 0 -0.57195013 0 -0.57195013 28.739001 - 77 0 -0.68409153 0 -0.68409153 27.931128 - 78 0 -0.79228314 0 -0.79228314 27.146502 - 79 0 -0.86504711 0 -0.86504711 26.626848 - 80 0 -0.91680491 0 -0.91680491 26.257842 -Loop time of 0.0249 on 1 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 4.92853774479 -0.865047109705 -0.916804912211 - Force two-norm initial, final = 14034.9 476.228 - Force max component initial, final = 1270.06 91.1396 - Final line search alpha, max atom move = 0.00036629 0.0333835 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.0144863 (58.1781) -Neigh time (%) = 0.003613 (14.51) -Comm time (%) = 0.000246048 (0.988146) -Outpt time (%) = 0.00392914 (15.7797) -Other time (%) = 0.00262547 (10.5441) - -Nlocal: 2500 ave 2500 max 2500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 551 ave 551 max 551 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 28409 ave 28409 max 28409 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 28409 -Ave neighs/atom = 11.3636 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 80 0 4.7702655 0 4.7702655 64.412746 - 81 0 1.4138967 0 1.4138967 42.494974 - 82 0 0.39709508 0 0.39709508 35.562808 - 83 0 0.091357616 0 0.091357616 33.433831 - 84 0 -0.14995689 0 -0.14995689 31.744545 - 85 0 -0.34070771 0 -0.34070771 30.384745 - 86 0 -0.56311713 0 -0.56311713 28.778505 - 87 0 -0.69122357 0 -0.69122357 27.855817 - 88 0 -0.77324301 0 -0.77324301 27.264482 - 89 0 -0.84548243 0 -0.84548243 26.734692 - 90 0 -0.90609547 0 -0.90609547 26.289732 -Loop time of 0.0249319 on 1 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 4.77026550795 -0.845482429321 -0.906095466828 - Force two-norm initial, final = 13429.1 828.371 - Force max component initial, final = 1191.96 285.981 - Final line search alpha, max atom move = 0.000318774 0.0911633 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.014478 (58.07) -Neigh time (%) = 0.00361109 (14.4838) -Comm time (%) = 0.000230074 (0.922809) -Outpt time (%) = 0.00393724 (15.792) -Other time (%) = 0.00267553 (10.7314) - -Nlocal: 2500 ave 2500 max 2500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 557 ave 557 max 557 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 28482 ave 28482 max 28482 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 28482 -Ave neighs/atom = 11.3928 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 90 0 4.6721167 0 4.6721167 63.632364 - 91 0 1.6951784 0 1.6951784 44.238331 - 92 0 0.44841999 0 0.44841999 35.811459 - 93 0 0.10249086 0 0.10249086 33.388633 - 94 0 -0.30440803 0 -0.30440803 30.509055 - 95 0 -0.58377427 0 -0.58377427 28.505707 - 96 0 -0.79655365 0 -0.79655365 26.960847 - 97 0 -0.90735594 0 -0.90735594 26.157017 - 98 0 -0.99343895 0 -0.99343895 25.51798 - 99 0 -1.0302142 0 -1.0302142 25.251301 - 100 0 -1.0696142 0 -1.0696142 24.971979 -Loop time of 0.0263698 on 1 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 4.67211666559 -1.03021419494 -1.06961424119 - Force two-norm initial, final = 13689.6 576.187 - Force max component initial, final = 1523.72 245.904 - Final line search alpha, max atom move = 0.000449346 0.110496 + 10.2679943886653 0.870807156367206 0.734935220433576 + Force two-norm initial, final = 21346.056 1830.9119 + Force max component initial, final = 4372.3603 1111.8642 + Final line search alpha, max atom move = 0.00047103381 0.52372563 Iterations, force evaluations = 10 11 -Pair time (%) = 0.0158815 (60.2262) -Neigh time (%) = 0.00362802 (13.7582) -Comm time (%) = 0.000239134 (0.906847) -Outpt time (%) = 0.00393391 (14.9182) -Other time (%) = 0.00268722 (10.1905) +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0023854 | 0.0023854 | 0.0023854 | 0.0 | 52.69 +Neigh | 0.00073761 | 0.00073761 | 0.00073761 | 0.0 | 16.29 +Comm | 3.787e-05 | 3.787e-05 | 3.787e-05 | 0.0 | 0.84 +Output | 0.00096923 | 0.00096923 | 0.00096923 | 0.0 | 21.41 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0003974 | | | 8.78 -Nlocal: 2500 ave 2500 max 2500 min +Nlocal: 2500 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 553 ave 553 max 553 min +Nghost: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 28522 ave 28522 max 28522 min +Neighs: 27256 ave 27256 max 27256 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 28522 -Ave neighs/atom = 11.4088 -Neighbor list builds = 3 +Total # of neighbors = 27256 +Ave neighs/atom = 10.9024 +Neighbor list builds = 2 Dangerous builds = 0 minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 100 0 4.0553768 0 4.0553768 59.538 - 101 0 0.97860768 0 0.97860768 39.398542 - 102 0 0.011581326 0 0.011581326 32.777939 - 103 0 -0.29467441 0 -0.29467441 30.628112 - 104 0 -0.49830972 0 -0.49830972 29.178225 - 105 0 -0.7295283 0 -0.7295283 27.468245 - 106 0 -0.83934397 0 -0.83934397 26.687019 - 107 0 -0.90122046 0 -0.90122046 26.263579 - 108 0 -0.96663619 0 -0.96663619 25.786343 - 109 0 -1.0417159 0 -1.0417159 25.23983 - 110 0 -1.122473 0 -1.122473 24.64702 -Loop time of 0.0294309 on 1 procs for 10 steps with 2500 atoms +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 30 0 8.9776839 0 8.9776839 92.610797 + 31 0 3.7839786 0 3.7839786 59.08349 + 32 0 2.420848 0 2.420848 49.960091 + 33 0 1.8704022 0 1.8704022 46.192299 + 34 0 1.337945 0 1.337945 42.522908 + 35 0 1.0026604 0 1.0026604 40.18296 + 36 0 0.81447265 0 0.81447265 38.868521 + 37 0 0.65798729 0 0.65798729 37.768581 + 38 0 0.48295795 0 0.48295795 36.53689 + 39 0 0.34531462 0 0.34531462 35.565918 + 40 0 0.18230086 0 0.18230086 34.421016 +Loop time of 0.00426655 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 4.05537676723 -1.04171594687 -1.12247296867 - Force two-norm initial, final = 12331.6 860.308 - Force max component initial, final = 1058.89 313.708 - Final line search alpha, max atom move = 0.000932331 0.292479 - Iterations, force evaluations = 10 13 + 8.97768390315273 0.345314622229256 0.182300863369603 + Force two-norm initial, final = 18742.682 714.18729 + Force max component initial, final = 1476.3747 174.66547 + Final line search alpha, max atom move = 0.00056888383 0.099364362 + Iterations, force evaluations = 10 10 -Pair time (%) = 0.0187619 (63.749) -Neigh time (%) = 0.00360394 (12.2454) -Comm time (%) = 0.000266552 (0.905689) -Outpt time (%) = 0.0039897 (13.5562) -Other time (%) = 0.00280881 (9.54375) +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00221 | 0.00221 | 0.00221 | 0.0 | 51.80 +Neigh | 0.00076478 | 0.00076478 | 0.00076478 | 0.0 | 17.92 +Comm | 3.6548e-05 | 3.6548e-05 | 3.6548e-05 | 0.0 | 0.86 +Output | 0.0008543 | 0.0008543 | 0.0008543 | 0.0 | 20.02 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0004009 | | | 9.40 -Nlocal: 2500 ave 2500 max 2500 min +Nlocal: 2500 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 550 ave 550 max 550 min +Nghost: 533 ave 533 max 533 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 28527 ave 28527 max 28527 min +Neighs: 27305 ave 27305 max 27305 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 28527 -Ave neighs/atom = 11.4108 -Neighbor list builds = 3 +Total # of neighbors = 27305 +Ave neighs/atom = 10.922 +Neighbor list builds = 2 Dangerous builds = 0 minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 110 0 4.0088675 0 4.0088675 59.056837 - 111 0 2.2995428 0 2.2995428 47.949107 - 112 0 0.99828672 0 0.99828672 39.337343 - 113 0 0.13527687 0 0.13527687 33.474345 - 114 0 -0.20926445 0 -0.20926445 31.05957 - 115 0 -0.47575259 0 -0.47575259 29.164559 - 116 0 -0.67474214 0 -0.67474214 27.723517 - 117 0 -0.8468153 0 -0.8468153 26.486294 - 118 0 -0.95515511 0 -0.95515511 25.685323 - 119 0 -1.0564735 0 -1.0564735 24.951805 - 120 0 -1.0948823 0 -1.0948823 24.677001 -Loop time of 0.027849 on 1 procs for 10 steps with 2500 atoms +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 40 0 7.0357245 0 7.0357245 79.46434 + 41 0 3.4892714 0 3.4892714 56.591245 + 42 0 1.5089506 0 1.5089506 43.358003 + 43 0 0.96205307 0 0.96205307 39.561059 + 44 0 0.63797061 0 0.63797061 37.307003 + 45 0 0.4341665 0 0.4341665 35.870861 + 46 0 0.26977814 0 0.26977814 34.710364 + 47 0 0.099474092 0 0.099474092 33.500796 + 48 0 -0.026871419 0 -0.026871419 32.604979 + 49 0 -0.17189248 0 -0.17189248 31.56993 + 50 0 -0.27726413 0 -0.27726413 30.828539 +Loop time of 0.00487818 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 4.00886751896 -1.05647353137 -1.09488226118 - Force two-norm initial, final = 12395.7 461.929 - Force max component initial, final = 2663.69 76.5856 - Final line search alpha, max atom move = 0.000326804 0.0250284 + 7.03572445395377 -0.171892481572343 -0.277264128607208 + Force two-norm initial, final = 16751.245 589.85726 + Force max component initial, final = 2036.2452 164.18654 + Final line search alpha, max atom move = 0.00024210079 0.039749692 + Iterations, force evaluations = 10 10 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0025296 | 0.0025296 | 0.0025296 | 0.0 | 51.86 +Neigh | 0.00089708 | 0.00089708 | 0.00089708 | 0.0 | 18.39 +Comm | 4.6402e-05 | 4.6402e-05 | 4.6402e-05 | 0.0 | 0.95 +Output | 0.00096553 | 0.00096553 | 0.00096553 | 0.0 | 19.79 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0004395 | | | 9.01 + +Nlocal: 2500 ave 2500 max 2500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 538 ave 538 max 538 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 27468 ave 27468 max 27468 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 27468 +Ave neighs/atom = 10.9872 +Neighbor list builds = 2 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 50 0 5.916831 0 5.916831 72.116678 + 51 0 2.0137481 0 2.0137481 46.727769 + 52 0 0.96199431 0 0.96199431 39.589351 + 53 0 0.52783775 0 0.52783775 36.538317 + 54 0 0.16201739 0 0.16201739 34.002263 + 55 0 0.0087035902 0 0.0087035902 32.914763 + 56 0 -0.15528397 0 -0.15528397 31.741979 + 57 0 -0.25402371 0 -0.25402371 31.046695 + 58 0 -0.36053322 0 -0.36053322 30.290042 + 59 0 -0.44343707 0 -0.44343707 29.700143 + 60 0 -0.51873465 0 -0.51873465 29.168583 +Loop time of 0.00494444 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 5.91683104498027 -0.443437074115667 -0.518734653162984 + Force two-norm initial, final = 14620.489 549.72702 + Force max component initial, final = 1146.1583 216.44296 + Final line search alpha, max atom move = 0.00041498164 0.089819854 + Iterations, force evaluations = 10 10 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0023897 | 0.0023897 | 0.0023897 | 0.0 | 48.33 +Neigh | 0.0012607 | 0.0012607 | 0.0012607 | 0.0 | 25.50 +Comm | 7.3038e-05 | 7.3038e-05 | 7.3038e-05 | 0.0 | 1.48 +Output | 0.00081206 | 0.00081206 | 0.00081206 | 0.0 | 16.42 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0004089 | | | 8.27 + +Nlocal: 2500 ave 2500 max 2500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 547 ave 547 max 547 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 27842 ave 27842 max 27842 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 27842 +Ave neighs/atom = 11.1368 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 60 0 5.1809465 0 5.1809465 67.126497 + 61 0 2.7273383 0 2.7273383 51.245256 + 62 0 0.78772012 0 0.78772012 38.290042 + 63 0 0.30952229 0 0.30952229 34.930784 + 64 0 0.056753285 0 0.056753285 33.16698 + 65 0 -0.15812758 0 -0.15812758 31.602558 + 66 0 -0.37977311 0 -0.37977311 30.016263 + 67 0 -0.51982644 0 -0.51982644 29.033624 + 68 0 -0.61943001 0 -0.61943001 28.321897 + 69 0 -0.73526606 0 -0.73526606 27.485358 + 70 0 -0.83438699 0 -0.83438699 26.788865 +Loop time of 0.00490052 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 5.18094651212335 -0.735266060521054 -0.834386994939379 + Force two-norm initial, final = 14244.336 785.50471 + Force max component initial, final = 2307.1193 207.5865 + Final line search alpha, max atom move = 0.00058847258 0.12215896 + Iterations, force evaluations = 10 11 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0024557 | 0.0024557 | 0.0024557 | 0.0 | 50.11 +Neigh | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 24.52 +Comm | 5.1285e-05 | 5.1285e-05 | 5.1285e-05 | 0.0 | 1.05 +Output | 0.00080652 | 0.00080652 | 0.00080652 | 0.0 | 16.46 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0003854 | | | 7.87 + +Nlocal: 2500 ave 2500 max 2500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 544 ave 544 max 544 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 28040 ave 28040 max 28040 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 28040 +Ave neighs/atom = 11.216 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 70 0 4.8147525 0 4.8147525 64.853584 + 71 0 1.4384406 0 1.4384406 42.785233 + 72 0 0.43314797 0 0.43314797 35.906188 + 73 0 0.042464815 0 0.042464815 33.177512 + 74 0 -0.31000019 0 -0.31000019 30.664848 + 75 0 -0.47585962 0 -0.47585962 29.475818 + 76 0 -0.6029304 0 -0.6029304 28.558141 + 77 0 -0.69584626 0 -0.69584626 27.887344 + 78 0 -0.77101656 0 -0.77101656 27.342765 + 79 0 -0.8275803 0 -0.8275803 26.935641 + 80 0 -0.8999883 0 -0.8999883 26.415443 +Loop time of 0.00534674 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 4.8147525441709 -0.827580301405411 -0.89998830283219 + Force two-norm initial, final = 13124.439 416.12502 + Force max component initial, final = 1081.549 95.054375 + Final line search alpha, max atom move = 0.00084537474 0.080356567 + Iterations, force evaluations = 10 10 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0025905 | 0.0025905 | 0.0025905 | 0.0 | 48.45 +Neigh | 0.0012342 | 0.0012342 | 0.0012342 | 0.0 | 23.08 +Comm | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.89 +Output | 0.0010449 | 0.0010449 | 0.0010449 | 0.0 | 19.54 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0004297 | | | 8.04 + +Nlocal: 2500 ave 2500 max 2500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 28191 ave 28191 max 28191 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 28191 +Ave neighs/atom = 11.2764 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 80 0 4.6722982 0 4.6722982 63.626205 + 81 0 1.294517 0 1.294517 41.521659 + 82 0 0.60931751 0 0.60931751 36.875018 + 83 0 0.25679709 0 0.25679709 34.448781 + 84 0 -0.12780815 0 -0.12780815 31.731105 + 85 0 -0.34454051 0 -0.34454051 30.213891 + 86 0 -0.55903229 0 -0.55903229 28.649878 + 87 0 -0.71723433 0 -0.71723433 27.522236 + 88 0 -0.82241079 0 -0.82241079 26.761433 + 89 0 -0.93064206 0 -0.93064206 25.974967 + 90 0 -1.0238668 0 -1.0238668 25.302973 +Loop time of 0.00489217 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 4.67229823774999 -0.930642059233924 -1.02386675204246 + Force two-norm initial, final = 12951.01 653.40279 + Force max component initial, final = 1005.9636 185.80466 + Final line search alpha, max atom move = 0.00088652681 0.16472082 + Iterations, force evaluations = 10 10 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0023159 | 0.0023159 | 0.0023159 | 0.0 | 47.34 +Neigh | 0.0013102 | 0.0013102 | 0.0013102 | 0.0 | 26.78 +Comm | 5.0047e-05 | 5.0047e-05 | 5.0047e-05 | 0.0 | 1.02 +Output | 0.00083506 | 0.00083506 | 0.00083506 | 0.0 | 17.07 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.000381 | | | 7.79 + +Nlocal: 2500 ave 2500 max 2500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 551 ave 551 max 551 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 28443 ave 28443 max 28443 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 28443 +Ave neighs/atom = 11.3772 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 90 0 3.4949137 0 3.4949137 55.475582 + 91 0 1.1542138 0 1.1542138 40.193383 + 92 0 -0.12655605 0 -0.12655605 31.481108 + 93 0 -0.4489283 0 -0.4489283 29.207308 + 94 0 -0.63769799 0 -0.63769799 27.854284 + 95 0 -0.81453025 0 -0.81453025 26.571546 + 96 0 -0.95848757 0 -0.95848757 25.527602 + 97 0 -1.0635159 0 -1.0635159 24.755551 + 98 0 -1.1425823 0 -1.1425823 24.178893 + 99 0 -1.217662 0 -1.217662 23.611472 + 100 0 -1.264331 0 -1.264331 23.276685 +Loop time of 0.00585358 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 3.49491371280391 -1.21766200236835 -1.26433104650791 + Force two-norm initial, final = 11960.603 698.32694 + Force max component initial, final = 1549.8845 262.13147 + Final line search alpha, max atom move = 0.00023506751 0.061618594 Iterations, force evaluations = 10 12 -Pair time (%) = 0.017323 (62.2035) -Neigh time (%) = 0.003613 (12.9735) -Comm time (%) = 0.000246763 (0.886077) -Outpt time (%) = 0.0039196 (14.0745) -Other time (%) = 0.00274658 (9.86242) +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0030967 | 0.0030967 | 0.0030967 | 0.0 | 52.90 +Neigh | 0.0013746 | 0.0013746 | 0.0013746 | 0.0 | 23.48 +Comm | 5.5706e-05 | 5.5706e-05 | 5.5706e-05 | 0.0 | 0.95 +Output | 0.00091425 | 0.00091425 | 0.00091425 | 0.0 | 15.62 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0004123 | | | 7.04 -Nlocal: 2500 ave 2500 max 2500 min +Nlocal: 2500 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 554 ave 554 max 554 min +Nghost: 548 ave 548 max 548 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 28631 ave 28631 max 28631 min +Neighs: 28489 ave 28489 max 28489 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 28631 -Ave neighs/atom = 11.4524 +Total # of neighbors = 28489 +Ave neighs/atom = 11.3956 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 120 0 3.6078219 0 3.6078219 56.132202 - 121 0 1.14077 0 1.14077 40.040613 - 122 0 -0.10482013 0 -0.10482013 31.597603 - 123 0 -0.42488667 0 -0.42488667 29.333621 - 124 0 -0.65936545 0 -0.65936545 27.682524 - 125 0 -0.84075312 0 -0.84075312 26.378534 - 126 0 -0.96129843 0 -0.96129843 25.497027 - 127 0 -1.0968129 0 -1.0968129 24.512431 - 128 0 -1.1694506 0 -1.1694506 23.977989 - 129 0 -1.2126457 0 -1.2126457 23.660862 - 130 0 -1.2583205 0 -1.2583205 23.335303 -Loop time of 0.0279129 on 1 procs for 10 steps with 2500 atoms +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 100 0 3.200895 0 3.200895 53.498244 + 101 0 0.89171064 0 0.89171064 38.412749 + 102 0 -0.19086938 0 -0.19086938 31.058757 + 103 0 -0.55341739 0 -0.55341739 28.462935 + 104 0 -0.80393751 0 -0.80393751 26.686688 + 105 0 -0.96864591 0 -0.96864591 25.471012 + 106 0 -1.100948 0 -1.100948 24.50479 + 107 0 -1.1867103 0 -1.1867103 23.879493 + 108 0 -1.249999 0 -1.249999 23.409889 + 109 0 -1.2880089 0 -1.2880089 23.133064 + 110 0 -1.3249953 0 -1.3249953 22.861773 +Loop time of 0.0051052 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 3.60782185256 -1.21264568701 -1.25832049648 - Force two-norm initial, final = 12338.7 511.335 - Force max component initial, final = 1518.5 147.585 - Final line search alpha, max atom move = 0.000294687 0.0434913 + 3.20089498711094 -1.28800885805973 -1.32499527549155 + Force two-norm initial, final = 11418.454 515.1544 + Force max component initial, final = 1371.8697 287.75673 + Final line search alpha, max atom move = 0.00053414296 0.15370323 + Iterations, force evaluations = 10 11 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0024918 | 0.0024918 | 0.0024918 | 0.0 | 48.81 +Neigh | 0.001284 | 0.001284 | 0.001284 | 0.0 | 25.15 +Comm | 4.6592e-05 | 4.6592e-05 | 4.6592e-05 | 0.0 | 0.91 +Output | 0.00089159 | 0.00089159 | 0.00089159 | 0.0 | 17.46 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0003913 | | | 7.66 + +Nlocal: 2500 ave 2500 max 2500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 556 ave 556 max 556 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 28646 ave 28646 max 28646 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 28646 +Ave neighs/atom = 11.4584 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 110 0 2.7543408 0 2.7543408 50.447789 + 111 0 0.28753069 0 0.28753069 34.195052 + 112 0 -0.47606008 0 -0.47606008 28.912789 + 113 0 -0.72174379 0 -0.72174379 27.157252 + 114 0 -0.95278983 0 -0.95278983 25.499711 + 115 0 -1.1154475 0 -1.1154475 24.299293 + 116 0 -1.2292609 0 -1.2292609 23.469582 + 117 0 -1.3051195 0 -1.3051195 22.896915 + 118 0 -1.3728635 0 -1.3728635 22.39898 + 119 0 -1.4108462 0 -1.4108462 22.117776 + 120 0 -1.448731 0 -1.448731 21.836219 +Loop time of 0.00591281 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 2.75434078603699 -1.41084618706867 -1.44873099767977 + Force two-norm initial, final = 10300.131 455.00377 + Force max component initial, final = 947.2441 103.08988 + Final line search alpha, max atom move = 0.0023888597 0.24626727 Iterations, force evaluations = 10 12 -Pair time (%) = 0.0173075 (62.0056) -Neigh time (%) = 0.00363278 (13.0147) -Comm time (%) = 0.000241041 (0.863549) -Outpt time (%) = 0.00393629 (14.1021) -Other time (%) = 0.00279522 (10.0141) +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.003142 | 0.003142 | 0.003142 | 0.0 | 53.14 +Neigh | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 22.94 +Comm | 6.2644e-05 | 6.2644e-05 | 6.2644e-05 | 0.0 | 1.06 +Output | 0.00085517 | 0.00085517 | 0.00085517 | 0.0 | 14.46 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0004966 | | | 8.40 -Nlocal: 2500 ave 2500 max 2500 min +Nlocal: 2500 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 558 ave 558 max 558 min +Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 28611 ave 28611 max 28611 min +Neighs: 28700 ave 28700 max 28700 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 28611 -Ave neighs/atom = 11.4444 +Total # of neighbors = 28700 +Ave neighs/atom = 11.48 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 130 0 3.1243455 0 3.1243455 52.793945 - 131 0 0.71565075 0 0.71565075 37.056227 - 132 0 -0.27217454 0 -0.27217454 30.343304 - 133 0 -0.61618257 0 -0.61618257 27.874909 - 134 0 -0.7988002 0 -0.7988002 26.598662 - 135 0 -0.91256484 0 -0.91256484 25.789333 - 136 0 -1.0890032 0 -1.0890032 24.463878 - 137 0 -1.1980686 0 -1.1980686 23.681987 - 138 0 -1.2567103 0 -1.2567103 23.266253 - 139 0 -1.3060322 0 -1.3060322 22.899986 - 140 0 -1.359869 0 -1.359869 22.502063 -Loop time of 0.0308802 on 1 procs for 10 steps with 2500 atoms +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 120 0 2.9544418 0 2.9544418 51.695315 + 121 0 0.26070798 0 0.26070798 33.959174 + 122 0 -0.50217769 0 -0.50217769 28.673336 + 123 0 -0.7499296 0 -0.7499296 26.91677 + 124 0 -0.9857001 0 -0.9857001 25.218134 + 125 0 -1.1193692 0 -1.1193692 24.250042 + 126 0 -1.2222867 0 -1.2222867 23.487624 + 127 0 -1.3113824 0 -1.3113824 22.827336 + 128 0 -1.3732495 0 -1.3732495 22.365843 + 129 0 -1.4203686 0 -1.4203686 22.016955 + 130 0 -1.4581335 0 -1.4581335 21.735153 +Loop time of 0.00524344 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 3.12434547963 -1.30603224583 -1.35986897103 - Force two-norm initial, final = 11522.7 423.596 - Force max component initial, final = 1304.48 166.359 - Final line search alpha, max atom move = 0.000640699 0.106586 + 2.95444180061457 -1.42036858840334 -1.45813348918168 + Force two-norm initial, final = 10816.788 447.65113 + Force max component initial, final = 909.86 136.07104 + Final line search alpha, max atom move = 0.00098805991 0.13444634 + Iterations, force evaluations = 10 10 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0025064 | 0.0025064 | 0.0025064 | 0.0 | 47.80 +Neigh | 0.0013179 | 0.0013179 | 0.0013179 | 0.0 | 25.13 +Comm | 5.2924e-05 | 5.2924e-05 | 5.2924e-05 | 0.0 | 1.01 +Output | 0.00088209 | 0.00088209 | 0.00088209 | 0.0 | 16.82 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0004841 | | | 9.23 + +Nlocal: 2500 ave 2500 max 2500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 553 ave 553 max 553 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 28645 ave 28645 max 28645 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 28645 +Ave neighs/atom = 11.458 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 130 0 2.7667743 0 2.7667743 50.455841 + 131 0 0.32834047 0 0.32834047 34.393892 + 132 0 -0.37652754 0 -0.37652754 29.559932 + 133 0 -0.62335026 0 -0.62335026 27.814015 + 134 0 -0.85197925 0 -0.85197925 26.196409 + 135 0 -0.9785333 0 -0.9785333 25.271723 + 136 0 -1.1874202 0 -1.1874202 23.744042 + 137 0 -1.2666133 0 -1.2666133 23.162486 + 138 0 -1.3282495 0 -1.3282495 22.710455 + 139 0 -1.3801545 0 -1.3801545 22.333441 + 140 0 -1.422704 0 -1.422704 22.022565 +Loop time of 0.0175588 on 1 procs for 10 steps with 2500 atoms + +35.9% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 2.76677431617417 -1.38015452820366 -1.42270404573824 + Force two-norm initial, final = 10034.183 520.28268 + Force max component initial, final = 916.87571 194.73866 + Final line search alpha, max atom move = 0.00076040359 0.14807997 Iterations, force evaluations = 10 14 -Pair time (%) = 0.02019 (65.3817) -Neigh time (%) = 0.00362086 (11.7255) -Comm time (%) = 0.000261784 (0.847739) -Outpt time (%) = 0.00396395 (12.8365) -Other time (%) = 0.00284362 (9.20855) +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0034606 | 0.0034606 | 0.0034606 | 0.0 | 19.71 +Neigh | 0.001419 | 0.001419 | 0.001419 | 0.0 | 8.08 +Comm | 6.5195e-05 | 6.5195e-05 | 6.5195e-05 | 0.0 | 0.37 +Output | 0.012114 | 0.012114 | 0.012114 | 0.0 | 68.99 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0004997 | | | 2.85 -Nlocal: 2500 ave 2500 max 2500 min +Nlocal: 2500 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 560 ave 560 max 560 min +Nghost: 556 ave 556 max 556 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 28662 ave 28662 max 28662 min +Neighs: 28744 ave 28744 max 28744 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 28662 -Ave neighs/atom = 11.4648 +Total # of neighbors = 28744 +Ave neighs/atom = 11.4976 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 140 0 2.5370527 0 2.5370527 48.829908 - 141 0 0.17606803 0 0.17606803 33.286136 - 142 0 -0.47155579 0 -0.47155579 28.843352 - 143 0 -0.78220993 0 -0.78220993 26.612272 - 144 0 -0.99344036 0 -0.99344036 25.130357 - 145 0 -1.0847272 0 -1.0847272 24.47808 - 146 0 -1.186227 0 -1.186227 23.697138 - 147 0 -1.2660315 0 -1.2660315 23.115022 - 148 0 -1.3035228 0 -1.3035228 22.861414 - 149 0 -1.3383511 0 -1.3383511 22.607288 - 150 0 -1.3718092 0 -1.3718092 22.359069 -Loop time of 0.032371 on 1 procs for 10 steps with 2500 atoms +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 140 0 2.7047375 0 2.7047375 50.043455 + 141 0 0.62086274 0 0.62086274 36.373605 + 142 0 -0.4627784 0 -0.4627784 28.991623 + 143 0 -0.74318603 0 -0.74318603 26.979534 + 144 0 -0.97877407 0 -0.97877407 25.285718 + 145 0 -1.1249661 0 -1.1249661 24.22472 + 146 0 -1.2335822 0 -1.2335822 23.428192 + 147 0 -1.3356154 0 -1.3356154 22.654425 + 148 0 -1.4261551 0 -1.4261551 21.982766 + 149 0 -1.4789791 0 -1.4789791 21.594312 + 150 0 -1.5180871 0 -1.5180871 21.30307 +Loop time of 0.00572176 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 2.53705265492 -1.33835106775 -1.37180924768 - Force two-norm initial, final = 10219.1 550.71 - Force max component initial, final = 936.507 270.239 - Final line search alpha, max atom move = 0.000417128 0.112724 - Iterations, force evaluations = 10 15 + 2.70473754833445 -1.4789791288827 -1.51808707426424 + Force two-norm initial, final = 10525.855 475.93527 + Force max component initial, final = 1332.4424 192.10126 + Final line search alpha, max atom move = 0.0009105614 0.17491999 + Iterations, force evaluations = 10 11 -Pair time (%) = 0.0216274 (66.811) -Neigh time (%) = 0.00362229 (11.1899) -Comm time (%) = 0.000267029 (0.8249) -Outpt time (%) = 0.00395203 (12.2085) -Other time (%) = 0.00290227 (8.96563) +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0026682 | 0.0026682 | 0.0026682 | 0.0 | 46.63 +Neigh | 0.0017123 | 0.0017123 | 0.0017123 | 0.0 | 29.93 +Comm | 6.5817e-05 | 6.5817e-05 | 6.5817e-05 | 0.0 | 1.15 +Output | 0.00081235 | 0.00081235 | 0.00081235 | 0.0 | 14.20 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.000463 | | | 8.09 -Nlocal: 2500 ave 2500 max 2500 min +Nlocal: 2500 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 560 ave 560 max 560 min +Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 28716 ave 28716 max 28716 min +Neighs: 28878 ave 28878 max 28878 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 28716 -Ave neighs/atom = 11.4864 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 150 0 2.6511871 0 2.6511871 49.579345 - 151 0 0.33433869 0 0.33433869 34.351907 - 152 0 -0.60798579 0 -0.60798579 27.870213 - 153 0 -0.90621268 0 -0.90621268 25.71559 - 154 0 -1.1119344 0 -1.1119344 24.25877 - 155 0 -1.2040479 0 -1.2040479 23.599805 - 156 0 -1.2883766 0 -1.2883766 22.946371 - 157 0 -1.3343075 0 -1.3343075 22.614259 - 158 0 -1.3847759 0 -1.3847759 22.268602 - 159 0 -1.4145217 0 -1.4145217 22.049306 - 160 0 -1.4380243 0 -1.4380243 21.876406 -Loop time of 0.0337121 on 1 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 2.65118714313 -1.41452169876 -1.4380243142 - Force two-norm initial, final = 10492.4 416.256 - Force max component initial, final = 1101.81 185.859 - Final line search alpha, max atom move = 0.000596367 0.11084 - Iterations, force evaluations = 10 15 - -Pair time (%) = 0.0216587 (64.2459) -Neigh time (%) = 0.00483203 (14.3332) -Comm time (%) = 0.000329733 (0.978083) -Outpt time (%) = 0.00391579 (11.6154) -Other time (%) = 0.00297594 (8.8275) - -Nlocal: 2500 ave 2500 max 2500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 562 ave 562 max 562 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 28825 ave 28825 max 28825 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 28825 -Ave neighs/atom = 11.53 +Total # of neighbors = 28878 +Ave neighs/atom = 11.5512 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 160 0 2.445485 0 2.445485 48.062267 - 161 0 0.13902608 0 0.13902608 32.876214 - 162 0 -0.75396797 0 -0.75396797 26.718868 - 163 0 -1.0071611 0 -1.0071611 24.885772 - 164 0 -1.1819905 0 -1.1819905 23.629123 - 165 0 -1.2798339 0 -1.2798339 22.901472 - 166 0 -1.3806808 0 -1.3806808 22.158356 - 167 0 -1.4560709 0 -1.4560709 21.602465 - 168 0 -1.5015178 0 -1.5015178 21.265259 - 169 0 -1.5465541 0 -1.5465541 20.930655 - 170 0 -1.5820884 0 -1.5820884 20.657365 -Loop time of 0.023509 on 1 procs for 10 steps with 2500 atoms +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 150 0 2.723559 0 2.723559 50.14279 + 151 0 1.2677407 0 1.2677407 40.638801 + 152 0 -0.10632674 0 -0.10632674 31.444965 + 153 0 -0.78195147 0 -0.78195147 26.699309 + 154 0 -0.91453354 0 -0.91453354 25.761269 + 155 0 -1.171054 0 -1.171054 23.832416 + 156 0 -1.3150308 0 -1.3150308 22.791035 + 157 0 -1.4002582 0 -1.4002582 22.170097 + 158 0 -1.4594723 0 -1.4594723 21.726688 + 159 0 -1.5135498 0 -1.5135498 21.326907 + 160 0 -1.5512284 0 -1.5512284 21.051116 +Loop time of 0.00618772 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 2.44548496469 -1.54655408621 -1.58208836572 - Force two-norm initial, final = 10220.9 661.104 - Force max component initial, final = 1044.13 354.281 - Final line search alpha, max atom move = 0.0011882 0.420955 + 2.72355902537177 -1.51354980953951 -1.55122843663171 + Force two-norm initial, final = 10779.585 422.50438 + Force max component initial, final = 2327.6013 96.876898 + Final line search alpha, max atom move = 0.0013650513 0.13224194 + Iterations, force evaluations = 10 14 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0034424 | 0.0034424 | 0.0034424 | 0.0 | 55.63 +Neigh | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 22.64 +Comm | 5.5046e-05 | 5.5046e-05 | 5.5046e-05 | 0.0 | 0.89 +Output | 0.00081599 | 0.00081599 | 0.00081599 | 0.0 | 13.19 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0004736 | | | 7.65 + +Nlocal: 2500 ave 2500 max 2500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 564 ave 564 max 564 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 28868 ave 28868 max 28868 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 28868 +Ave neighs/atom = 11.5472 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 160 0 2.348998 0 2.348998 47.4366 + 161 0 0.07342693 0 0.07342693 32.399128 + 162 0 -0.47739559 0 -0.47739559 28.615682 + 163 0 -0.71839801 0 -0.71839801 26.932399 + 164 0 -0.93722823 0 -0.93722823 25.378497 + 165 0 -1.1488742 0 -1.1488742 23.82531 + 166 0 -1.2992178 0 -1.2992178 22.742656 + 167 0 -1.4023775 0 -1.4023775 21.966337 + 168 0 -1.4853132 0 -1.4853132 21.355218 + 169 0 -1.5376848 0 -1.5376848 20.97837 + 170 0 -1.5670632 0 -1.5670632 20.757869 +Loop time of 0.00612983 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 2.34899804124219 -1.53768481345295 -1.56706319255781 + Force two-norm initial, final = 9701.1328 441.05912 + Force max component initial, final = 940.77584 137.56732 + Final line search alpha, max atom move = 0.00093803129 0.12904245 + Iterations, force evaluations = 10 11 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0030396 | 0.0030396 | 0.0030396 | 0.0 | 49.59 +Neigh | 0.0014468 | 0.0014468 | 0.0014468 | 0.0 | 23.60 +Comm | 5.4107e-05 | 5.4107e-05 | 5.4107e-05 | 0.0 | 0.88 +Output | 0.0010761 | 0.0010761 | 0.0010761 | 0.0 | 17.56 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0005131 | | | 8.37 + +Nlocal: 2500 ave 2500 max 2500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 561 ave 561 max 561 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 28865 ave 28865 max 28865 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 28865 +Ave neighs/atom = 11.546 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 170 0 1.9704982 0 1.9704982 44.716185 + 171 0 0.58785545 0 0.58785545 35.661466 + 172 0 -0.70421244 0 -0.70421244 26.899195 + 173 0 -0.96018222 0 -0.96018222 25.10223 + 174 0 -1.1928711 0 -1.1928711 23.435675 + 175 0 -1.304557 0 -1.304557 22.631191 + 176 0 -1.3831101 0 -1.3831101 22.058262 + 177 0 -1.4770872 0 -1.4770872 21.365456 + 178 0 -1.5365295 0 -1.5365295 20.9206 + 179 0 -1.5945834 0 -1.5945834 20.485114 + 180 0 -1.6366255 0 -1.6366255 20.170305 +Loop time of 0.00509646 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 1.97049819672308 -1.59458342152715 -1.63662550111817 + Force two-norm initial, final = 9617.6044 442.20511 + Force max component initial, final = 1902.3671 219.90421 + Final line search alpha, max atom move = 0.00049025189 0.10780846 Iterations, force evaluations = 10 10 -Pair time (%) = 0.014415 (61.317) -Neigh time (%) = 0.00240922 (10.2481) -Comm time (%) = 0.000192642 (0.819439) -Outpt time (%) = 0.00393844 (16.7529) -Other time (%) = 0.0025537 (10.8626) +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0024505 | 0.0024505 | 0.0024505 | 0.0 | 48.08 +Neigh | 0.0012885 | 0.0012885 | 0.0012885 | 0.0 | 25.28 +Comm | 8.6516e-05 | 8.6516e-05 | 8.6516e-05 | 0.0 | 1.70 +Output | 0.00080684 | 0.00080684 | 0.00080684 | 0.0 | 15.83 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0004641 | | | 9.11 -Nlocal: 2500 ave 2500 max 2500 min +Nlocal: 2500 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 561 ave 561 max 561 min +Nghost: 560 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 28706 ave 28706 max 28706 min +Neighs: 28890 ave 28890 max 28890 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 28706 -Ave neighs/atom = 11.4824 +Total # of neighbors = 28890 +Ave neighs/atom = 11.556 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 180 0 1.8266563 0 1.8266563 43.725096 + 181 0 0.68769133 0 0.68769133 36.28677 + 182 0 -0.71972251 0 -0.71972251 26.809026 + 183 0 -1.0194357 0 -1.0194357 24.688292 + 184 0 -1.2657636 0 -1.2657636 22.899336 + 185 0 -1.3826904 0 -1.3826904 22.049392 + 186 0 -1.5052949 0 -1.5052949 21.130168 + 187 0 -1.5761581 0 -1.5761581 20.606301 + 188 0 -1.6305394 0 -1.6305394 20.206897 + 189 0 -1.6689452 0 -1.6689452 19.91803 + 190 0 -1.697768 0 -1.697768 19.701228 +Loop time of 0.00693429 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 1.82665630488564 -1.66894523679845 -1.69776800301597 + Force two-norm initial, final = 9841.8117 403.13819 + Force max component initial, final = 2523.044 110.81244 + Final line search alpha, max atom move = 0.0014849417 0.16455002 + Iterations, force evaluations = 10 15 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0039127 | 0.0039127 | 0.0039127 | 0.0 | 56.42 +Neigh | 0.001507 | 0.001507 | 0.001507 | 0.0 | 21.73 +Comm | 6.3539e-05 | 6.3539e-05 | 6.3539e-05 | 0.0 | 0.92 +Output | 0.00094115 | 0.00094115 | 0.00094115 | 0.0 | 13.57 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.00051 | | | 7.35 + +Nlocal: 2500 ave 2500 max 2500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 560 ave 560 max 560 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 29004 ave 29004 max 29004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 29004 +Ave neighs/atom = 11.6016 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes + Step Temp E_pair E_mol TotEng Press + 190 0 1.7948786 0 1.7948786 43.566454 + 191 0 -0.17729151 0 -0.17729151 30.566433 + 192 0 -0.69623191 0 -0.69623191 27.008825 + 193 0 -0.94772567 0 -0.94772567 25.236015 + 194 0 -1.1131052 0 -1.1131052 24.057532 + 195 0 -1.3022084 0 -1.3022084 22.673729 + 196 0 -1.3915831 0 -1.3915831 22.028997 + 197 0 -1.5272073 0 -1.5272073 20.997792 + 198 0 -1.5730806 0 -1.5730806 20.665326 + 199 0 -1.6090719 0 -1.6090719 20.391943 + 200 0 -1.6406763 0 -1.6406763 20.15269 +Loop time of 0.00542617 on 1 procs for 10 steps with 2500 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 1.79487861069883 -1.60907194938585 -1.64067630277421 + Force two-norm initial, final = 9144.2048 423.77503 + Force max component initial, final = 964.73319 116.50988 + Final line search alpha, max atom move = 0.0017732072 0.20659616 + Iterations, force evaluations = 10 12 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.003113 | 0.003113 | 0.003113 | 0.0 | 57.37 +Neigh | 0.0010031 | 0.0010031 | 0.0010031 | 0.0 | 18.49 +Comm | 4.5156e-05 | 4.5156e-05 | 4.5156e-05 | 0.0 | 0.83 +Output | 0.00080245 | 0.00080245 | 0.00080245 | 0.0 | 14.79 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0004624 | | | 8.52 + +Nlocal: 2500 ave 2500 max 2500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 571 ave 571 max 571 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 28964 ave 28964 max 28964 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 28964 +Ave neighs/atom = 11.5856 Neighbor list builds = 2 Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 170 0 2.5358609 0 2.5358609 48.866435 - 171 0 0.063716631 0 0.063716631 32.5423 - 172 0 -0.53442893 0 -0.53442893 28.41204 - 173 0 -0.80688389 0 -0.80688389 26.509346 - 174 0 -1.0715541 0 -1.0715541 24.564023 - 175 0 -1.2254796 0 -1.2254796 23.462464 - 176 0 -1.3022249 0 -1.3022249 22.903025 - 177 0 -1.3771632 0 -1.3771632 22.333129 - 178 0 -1.4452028 0 -1.4452028 21.833035 - 179 0 -1.4781077 0 -1.4781077 21.596868 - 180 0 -1.5024534 0 -1.5024534 21.415156 -Loop time of 0.0293849 on 1 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 2.53586089291 -1.47810766266 -1.50245335744 - Force two-norm initial, final = 9891.64 448.294 - Force max component initial, final = 808.125 120.102 - Final line search alpha, max atom move = 0.00131125 0.157484 - Iterations, force evaluations = 10 13 - -Pair time (%) = 0.0187562 (63.8293) -Neigh time (%) = 0.00361609 (12.306) -Comm time (%) = 0.000254869 (0.86735) -Outpt time (%) = 0.00398111 (13.5482) -Other time (%) = 0.00277662 (9.44916) - -Nlocal: 2500 ave 2500 max 2500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 567 ave 567 max 567 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 28775 ave 28775 max 28775 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 28775 -Ave neighs/atom = 11.51 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 180 0 2.7212223 0 2.7212223 50.026136 - 181 0 0.2721017 0 0.2721017 33.925894 - 182 0 -0.42116779 0 -0.42116779 29.157245 - 183 0 -0.62932201 0 -0.62932201 27.728916 - 184 0 -0.84115646 0 -0.84115646 26.20046 - 185 0 -1.0503044 0 -1.0503044 24.685348 - 186 0 -1.1625169 0 -1.1625169 23.879002 - 187 0 -1.2479996 0 -1.2479996 23.257233 - 188 0 -1.359242 0 -1.359242 22.442562 - 189 0 -1.4157422 0 -1.4157422 22.034518 - 190 0 -1.4675347 0 -1.4675347 21.652723 -Loop time of 0.024842 on 1 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 2.72122227536 -1.41574216788 -1.46753473448 - Force two-norm initial, final = 10306.2 415.803 - Force max component initial, final = 951.75 103.59 - Final line search alpha, max atom move = 0.00089633 0.0928507 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.0144215 (58.0527) -Neigh time (%) = 0.00360799 (14.5237) -Comm time (%) = 0.00022912 (0.922309) -Outpt time (%) = 0.00392914 (15.8165) -Other time (%) = 0.00265431 (10.6848) - -Nlocal: 2500 ave 2500 max 2500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 570 ave 570 max 570 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 28849 ave 28849 max 28849 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 28849 -Ave neighs/atom = 11.5396 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 3.23183 Mbytes -Step Temp E_pair E_mol TotEng Press - 190 0 2.0041133 0 2.0041133 44.903366 - 191 0 -0.13802828 0 -0.13802828 30.796936 - 192 0 -0.65552855 0 -0.65552855 27.241047 - 193 0 -0.8720148 0 -0.8720148 25.714407 - 194 0 -1.0652883 0 -1.0652883 24.338022 - 195 0 -1.2191873 0 -1.2191873 23.225018 - 196 0 -1.3593543 0 -1.3593543 22.192069 - 197 0 -1.4397147 0 -1.4397147 21.604815 - 198 0 -1.5433079 0 -1.5433079 20.81796 - 199 0 -1.6127297 0 -1.6127297 20.314889 - 200 0 -1.6540467 0 -1.6540467 19.995791 -Loop time of 0.024853 on 1 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 2.00411330956 -1.61272973671 -1.65404673311 - Force two-norm initial, final = 9931.07 717.032 - Force max component initial, final = 976.09 300.507 - Final line search alpha, max atom move = 0.00121807 0.366038 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.0144005 (57.9427) -Neigh time (%) = 0.00363111 (14.6104) -Comm time (%) = 0.000238895 (0.961234) -Outpt time (%) = 0.00396919 (15.9707) -Other time (%) = 0.00261331 (10.5151) - -Nlocal: 2500 ave 2500 max 2500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 572 ave 572 max 572 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 28888 ave 28888 max 28888 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 28888 -Ave neighs/atom = 11.5552 -Neighbor list builds = 3 -Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/COUPLE/lammps_spparks/log.lammps.4 b/examples/COUPLE/lammps_spparks/log.lammps.4 index a7655b3c35..98b50f3c9b 100644 --- a/examples/COUPLE/lammps_spparks/log.lammps.4 +++ b/examples/COUPLE/lammps_spparks/log.lammps.4 @@ -1,12 +1,16 @@ -LAMMPS (20 Sep 2010) +LAMMPS (22 Dec 2022) +WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:531) units lj dimension 2 atom_style atomic read_data data.lammps +Reading data file ... orthogonal box = (0 0 -0.5) to (50 50 0.5) - 2 by 2 by 1 processor grid + 2 by 2 by 1 MPI processor grid + reading atoms ... 2500 atoms + read_data CPU = 0.003 seconds mass * 1.0 pair_style lj/cut 2.5 @@ -117,862 +121,995 @@ compute da all displace/atom dump 1 all atom 10 dump.md thermo 1 minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.38041 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 10.131397 0 10.131397 102.99334 - 1 0 3.6579372 0 3.6579372 60.806825 - 2 0 3.0194933 0 3.0194933 56.563578 - 3 0 2.6605525 0 2.6605525 54.146441 - 4 0 2.3447848 0 2.3447848 51.988246 - 5 0 2.1836205 0 2.1836205 50.890593 - 6 0 2.0595616 0 2.0595616 50.04605 - 7 0 1.9519103 0 1.9519103 49.305129 - 8 0 1.8797312 0 1.8797312 48.806422 - 9 0 1.8230663 0 1.8230663 48.416594 - 10 0 1.7618168 0 1.7618168 47.996459 -Loop time of 0.0110788 on 4 procs for 10 steps with 2500 atoms +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 36 36 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.579 | 5.579 | 5.579 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 9.7409971 0 9.7409971 100.09039 + 1 0 3.3355508 0 3.3355508 58.321366 + 2 0 2.7324856 0 2.7324856 54.254833 + 3 0 2.3687556 0 2.3687556 51.799251 + 4 0 2.134816 0 2.134816 50.213392 + 5 0 2.0006572 0 2.0006572 49.29569 + 6 0 1.8933407 0 1.8933407 48.557182 + 7 0 1.797172 0 1.797172 47.888579 + 8 0 1.7163422 0 1.7163422 47.32428 + 9 0 1.6301761 0 1.6301761 46.72974 + 10 0 1.5631231 0 1.5631231 46.25624 +Loop time of 0.00322728 on 4 procs for 10 steps with 2500 atoms + +99.9% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 10.1313968863 1.82306625671 1.76181675684 - Force two-norm initial, final = 14853.2 526.892 - Force max component initial, final = 333.003 154.237 - Final line search alpha, max atom move = 0.000395826 0.0610509 - Iterations, force evaluations = 10 13 + 9.74099706856283 1.63017609698059 1.56312310919301 + Force two-norm initial, final = 14568.179 864.44986 + Force max component initial, final = 332.78843 286.77883 + Final line search alpha, max atom move = 0.00078173611 0.22418537 + Iterations, force evaluations = 10 18 -Pair time (%) = 0.00475216 (42.894) -Neigh time (%) = 0.000601947 (5.43331) -Comm time (%) = 0.000704825 (6.3619) -Outpt time (%) = 0.00406402 (36.6828) -Other time (%) = 0.00095588 (8.62798) +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0017896 | 0.0018733 | 0.0019814 | 0.2 | 58.05 +Neigh | 0.00036119 | 0.00038202 | 0.00040108 | 0.0 | 11.84 +Comm | 0.00021379 | 0.00033675 | 0.00044013 | 0.0 | 10.43 +Output | 0.00038048 | 0.00038645 | 0.00040136 | 0.0 | 11.97 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0002487 | | | 7.71 -Nlocal: 625 ave 637 max 614 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Nghost: 275 ave 286 max 263 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 6779.25 ave 6929 max 6631 min -Histogram: 1 0 0 1 0 0 1 0 0 1 - -Total # of neighbors = 27117 -Ave neighs/atom = 10.8468 -Neighbor list builds = 2 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 10 0 13.855576 0 13.855576 126.15022 - 11 0 5.7386317 0 5.7386317 73.911894 - 12 0 4.0429707 0 4.0429707 62.56527 - 13 0 3.238614 0 3.238614 57.109892 - 14 0 2.4884651 0 2.4884651 51.940745 - 15 0 2.0958214 0 2.0958214 49.224795 - 16 0 1.7591268 0 1.7591268 46.897029 - 17 0 1.5877871 0 1.5877871 45.70491 - 18 0 1.4739685 0 1.4739685 44.914787 - 19 0 1.3756748 0 1.3756748 44.231775 - 20 0 1.2785795 0 1.2785795 43.556465 -Loop time of 0.00972104 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 13.8555761196 1.37567476183 1.27857945482 - Force two-norm initial, final = 24008.6 733.281 - Force max component initial, final = 1448.98 310.85 - Final line search alpha, max atom move = 0.000383264 0.119137 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.00366753 (37.7278) -Neigh time (%) = 0.00060153 (6.18792) -Comm time (%) = 0.000533044 (5.48341) -Outpt time (%) = 0.00406796 (41.8469) -Other time (%) = 0.000850976 (8.75395) - -Nlocal: 625 ave 632 max 615 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Nghost: 275.25 ave 286 max 268 min -Histogram: 1 1 0 0 1 0 0 0 0 1 -Neighs: 6797.25 ave 6867 max 6672 min -Histogram: 1 0 0 0 0 0 0 1 1 1 - -Total # of neighbors = 27189 -Ave neighs/atom = 10.8756 -Neighbor list builds = 2 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 20 0 10.453807 0 10.453807 103.11677 - 21 0 4.5433221 0 4.5433221 65.082297 - 22 0 3.5146935 0 3.5146935 58.258548 - 23 0 2.7050903 0 2.7050903 52.787155 - 24 0 2.2715623 0 2.2715623 49.814091 - 25 0 1.8851407 0 1.8851407 47.159818 - 26 0 1.5708258 0 1.5708258 44.974429 - 27 0 1.3890196 0 1.3890196 43.713996 - 28 0 1.1909213 0 1.1909213 42.334449 - 29 0 1.0181817 0 1.0181817 41.121861 - 30 0 0.89407363 0 0.89407363 40.258139 -Loop time of 0.00972056 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 10.4538071086 1.01818167882 0.894073631386 - Force two-norm initial, final = 20855.2 876.637 - Force max component initial, final = 1585.58 289.452 - Final line search alpha, max atom move = 0.000300637 0.0870201 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.0036599 (37.6511) -Neigh time (%) = 0.000605106 (6.22501) -Comm time (%) = 0.000532508 (5.47816) -Outpt time (%) = 0.00407463 (41.9177) -Other time (%) = 0.000848413 (8.72802) - -Nlocal: 625 ave 633 max 617 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 276.5 ave 285 max 267 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Neighs: 6819 ave 6928 max 6722 min -Histogram: 1 0 0 1 0 1 0 0 0 1 - -Total # of neighbors = 27276 -Ave neighs/atom = 10.9104 -Neighbor list builds = 2 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 30 0 9.1773214 0 9.1773214 94.19218 - 31 0 3.780095 0 3.780095 59.351334 - 32 0 2.1364679 0 2.1364679 48.310641 - 33 0 1.5981147 0 1.5981147 44.596478 - 34 0 1.1616454 0 1.1616454 41.559729 - 35 0 0.82858726 0 0.82858726 39.203145 - 36 0 0.57784722 0 0.57784722 37.453531 - 37 0 0.42911635 0 0.42911635 36.369814 - 38 0 0.32649469 0 0.32649469 35.641902 - 39 0 0.21091983 0 0.21091983 34.858374 - 40 0 0.13674971 0 0.13674971 34.342788 -Loop time of 0.0113723 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 9.17732138819 0.210919834207 0.136749713408 - Force two-norm initial, final = 19618.6 632.262 - Force max component initial, final = 1558.39 105.69 - Final line search alpha, max atom move = 0.000486832 0.0514532 - Iterations, force evaluations = 10 13 - -Pair time (%) = 0.00474131 (41.6916) -Neigh time (%) = 0.000910223 (8.00384) -Comm time (%) = 0.000718117 (6.3146) -Outpt time (%) = 0.00406992 (35.788) -Other time (%) = 0.000932753 (8.20195) - -Nlocal: 625 ave 632 max 610 min -Histogram: 1 0 0 0 0 0 0 1 0 2 -Nghost: 279 ave 294 max 271 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 6869.75 ave 6965 max 6677 min -Histogram: 1 0 0 0 0 0 0 0 2 1 - -Total # of neighbors = 27479 -Ave neighs/atom = 10.9916 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 40 0 7.1357354 0 7.1357354 80.465664 - 41 0 3.1864291 0 3.1864291 54.920554 - 42 0 1.4411303 0 1.4411303 43.175349 - 43 0 1.0616102 0 1.0616102 40.558071 - 44 0 0.76898007 0 0.76898007 38.515614 - 45 0 0.47634294 0 0.47634294 36.448833 - 46 0 0.26562782 0 0.26562782 34.961948 - 47 0 0.084628043 0 0.084628043 33.672837 - 48 0 -0.075634194 0 -0.075634194 32.547959 - 49 0 -0.21169535 0 -0.21169535 31.582919 - 50 0 -0.32991627 0 -0.32991627 30.759427 -Loop time of 0.0101295 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 7.13573543411 -0.211695347593 -0.329916269499 - Force two-norm initial, final = 16348.9 558.411 - Force max component initial, final = 1619.91 103.265 - Final line search alpha, max atom move = 0.000372042 0.038419 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.00363976 (35.9324) -Neigh time (%) = 0.000923395 (9.11594) -Comm time (%) = 0.000634491 (6.26383) -Outpt time (%) = 0.00405943 (40.0756) -Other time (%) = 0.000872374 (8.61225) - -Nlocal: 625 ave 635 max 614 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Nghost: 280.25 ave 290 max 270 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 6920.75 ave 7090 max 6722 min -Histogram: 1 0 0 0 0 1 1 0 0 1 - -Total # of neighbors = 27683 -Ave neighs/atom = 11.0732 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 50 0 5.7268723 0 5.7268723 70.877358 - 51 0 2.3773675 0 2.3773675 49.119056 - 52 0 0.80808652 0 0.80808652 38.523549 - 53 0 0.44195199 0 0.44195199 35.94379 - 54 0 0.15030268 0 0.15030268 33.910057 - 55 0 -0.022616619 0 -0.022616619 32.66055 - 56 0 -0.16415793 0 -0.16415793 31.640965 - 57 0 -0.29891652 0 -0.29891652 30.708285 - 58 0 -0.39214086 0 -0.39214086 30.03762 - 59 0 -0.53733622 0 -0.53733622 28.975916 - 60 0 -0.63338854 0 -0.63338854 28.306058 -Loop time of 0.0101259 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 5.72687232351 -0.537336224163 -0.633388542189 - Force two-norm initial, final = 14623.1 1106.47 - Force max component initial, final = 1563.21 227.768 - Final line search alpha, max atom move = 0.000202951 0.0462258 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.00362068 (35.7568) -Neigh time (%) = 0.000916481 (9.05088) -Comm time (%) = 0.000623763 (6.16009) -Outpt time (%) = 0.00407392 (40.2327) -Other time (%) = 0.00089103 (8.79953) - -Nlocal: 625 ave 634 max 620 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 282.75 ave 289 max 274 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -Neighs: 6997.75 ave 7188 max 6858 min -Histogram: 1 0 1 0 1 0 0 0 0 1 - -Total # of neighbors = 27991 -Ave neighs/atom = 11.1964 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 60 0 4.8209421 0 4.8209421 64.493854 - 61 0 2.5903199 0 2.5903199 50.078603 - 62 0 0.62828159 0 0.62828159 36.984599 - 63 0 0.28949259 0 0.28949259 34.641614 - 64 0 -0.031290153 0 -0.031290153 32.384853 - 65 0 -0.31225362 0 -0.31225362 30.379734 - 66 0 -0.50896819 0 -0.50896819 28.973548 - 67 0 -0.6583808 0 -0.6583808 27.894862 - 68 0 -0.79610742 0 -0.79610742 26.903809 - 69 0 -0.90468984 0 -0.90468984 26.119699 - 70 0 -0.97482926 0 -0.97482926 25.617752 -Loop time of 0.0100566 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 4.82094210064 -0.90468984047 -0.974829264854 - Force two-norm initial, final = 14460.6 700.095 - Force max component initial, final = 2632.26 308.176 - Final line search alpha, max atom move = 0.000565214 0.174185 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.00361013 (35.8983) -Neigh time (%) = 0.000908792 (9.03681) -Comm time (%) = 0.000601768 (5.98384) -Outpt time (%) = 0.00405914 (40.3631) -Other time (%) = 0.000876725 (8.71794) - -Nlocal: 625 ave 635 max 619 min -Histogram: 1 1 0 1 0 0 0 0 0 1 -Nghost: 288 ave 294 max 281 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 7080.5 ave 7261 max 7005 min -Histogram: 2 1 0 0 0 0 0 0 0 1 - -Total # of neighbors = 28322 -Ave neighs/atom = 11.3288 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 70 0 4.3980829 0 4.3980829 61.741323 - 71 0 1.1235581 0 1.1235581 40.327809 - 72 0 0.21759714 0 0.21759714 34.129029 - 73 0 -0.081434306 0 -0.081434306 32.015966 - 74 0 -0.31232862 0 -0.31232862 30.394279 - 75 0 -0.52674206 0 -0.52674206 28.841997 - 76 0 -0.73501424 0 -0.73501424 27.343739 - 77 0 -0.84805615 0 -0.84805615 26.519545 - 78 0 -0.93529547 0 -0.93529547 25.886702 - 79 0 -0.99512174 0 -0.99512174 25.451552 - 80 0 -1.0566397 0 -1.0566397 25.00379 -Loop time of 0.00964552 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 4.39808292997 -0.995121736021 -1.05663967552 - Force two-norm initial, final = 12965.9 449.496 - Force max component initial, final = 1092.61 161.966 - Final line search alpha, max atom move = 0.000603976 0.0978234 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.00359595 (37.281) -Neigh time (%) = 0.000608981 (6.31361) -Comm time (%) = 0.000535309 (5.54982) -Outpt time (%) = 0.00404197 (41.9051) -Other time (%) = 0.000863314 (8.95041) - -Nlocal: 625 ave 632 max 621 min +Nlocal: 625 ave 631 max 622 min Histogram: 1 1 1 0 0 0 0 0 0 1 -Nghost: 288 ave 293 max 286 min -Histogram: 2 1 0 0 0 0 0 0 0 1 -Neighs: 7081.25 ave 7231 max 6981 min -Histogram: 1 0 1 1 0 0 0 0 0 1 - -Total # of neighbors = 28325 -Ave neighs/atom = 11.33 -Neighbor list builds = 2 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 80 0 4.0361093 0 4.0361093 59.222435 - 81 0 1.3881798 0 1.3881798 41.953718 - 82 0 0.27963712 0 0.27963712 34.458153 - 83 0 -0.027669726 0 -0.027669726 32.363955 - 84 0 -0.37030062 0 -0.37030062 29.921155 - 85 0 -0.60764833 0 -0.60764833 28.255858 - 86 0 -0.7571808 0 -0.7571808 27.195934 - 87 0 -0.89460643 0 -0.89460643 26.202321 - 88 0 -0.96080854 0 -0.96080854 25.741651 - 89 0 -1.0194781 0 -1.0194781 25.324323 - 90 0 -1.0637943 0 -1.0637943 24.9965 -Loop time of 0.011281 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 4.03610925969 -1.01947808117 -1.06379432983 - Force two-norm initial, final = 12187.6 545.261 - Force max component initial, final = 1351.69 92.3548 - Final line search alpha, max atom move = 0.000969229 0.089513 - Iterations, force evaluations = 10 13 - -Pair time (%) = 0.00468087 (41.4934) -Neigh time (%) = 0.000908017 (8.04907) -Comm time (%) = 0.000690103 (6.11738) -Outpt time (%) = 0.00406533 (36.037) -Other time (%) = 0.000936687 (8.30322) - -Nlocal: 625 ave 630 max 621 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -Nghost: 287 ave 291 max 283 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Neighs: 7107.5 ave 7201 max 7017 min -Histogram: 1 0 0 0 1 1 0 0 0 1 - -Total # of neighbors = 28430 -Ave neighs/atom = 11.372 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 90 0 3.125718 0 3.125718 52.867181 - 91 0 0.53212967 0 0.53212967 35.875122 - 92 0 -0.34301857 0 -0.34301857 29.831322 - 93 0 -0.58227566 0 -0.58227566 28.151184 - 94 0 -0.79489064 0 -0.79489064 26.623007 - 95 0 -0.97574132 0 -0.97574132 25.298929 - 96 0 -1.0874104 0 -1.0874104 24.482683 - 97 0 -1.1719839 0 -1.1719839 23.862768 - 98 0 -1.2392036 0 -1.2392036 23.370772 - 99 0 -1.2964836 0 -1.2964836 22.943244 - 100 0 -1.3478016 0 -1.3478016 22.567963 -Loop time of 0.0100085 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 3.12571795497 -1.29648360341 -1.34780157905 - Force two-norm initial, final = 11455.2 530.242 - Force max component initial, final = 1096.07 260.447 - Final line search alpha, max atom move = 0.00055639 0.14491 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.00359488 (35.9184) -Neigh time (%) = 0.000907004 (9.06238) -Comm time (%) = 0.000564218 (5.63741) -Outpt time (%) = 0.00406653 (40.6309) -Other time (%) = 0.000875831 (8.75091) - -Nlocal: 625 ave 631 max 620 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -Nghost: 290.5 ave 295 max 286 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Neighs: 7139.5 ave 7236 max 7066 min -Histogram: 1 0 1 0 1 0 0 0 0 1 - -Total # of neighbors = 28558 -Ave neighs/atom = 11.4232 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 100 0 3.0454477 0 3.0454477 52.211737 - 101 0 0.37762092 0 0.37762092 34.686047 - 102 0 -0.14581755 0 -0.14581755 31.107565 - 103 0 -0.42841021 0 -0.42841021 29.141463 - 104 0 -0.68603979 0 -0.68603979 27.322046 - 105 0 -0.83601254 0 -0.83601254 26.242466 - 106 0 -0.99162456 0 -0.99162456 25.109576 - 107 0 -1.1100134 0 -1.1100134 24.238707 - 108 0 -1.2082157 0 -1.2082157 23.525014 - 109 0 -1.2572245 0 -1.2572245 23.158233 - 110 0 -1.2876903 0 -1.2876903 22.942477 -Loop time of 0.0104213 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 3.04544768565 -1.25722445623 -1.28769033314 - Force two-norm initial, final = 10849.1 693.937 - Force max component initial, final = 904.387 236.839 - Final line search alpha, max atom move = 0.000117815 0.027903 - Iterations, force evaluations = 10 11 - -Pair time (%) = 0.00395721 (37.9724) -Neigh time (%) = 0.000905097 (8.68508) -Comm time (%) = 0.000644565 (6.18508) -Outpt time (%) = 0.00403285 (38.6982) -Other time (%) = 0.000881553 (8.45916) - -Nlocal: 625 ave 635 max 619 min -Histogram: 1 1 0 1 0 0 0 0 0 1 -Nghost: 293.75 ave 299 max 288 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 7176 ave 7351 max 7047 min -Histogram: 1 0 1 0 1 0 0 0 0 1 - -Total # of neighbors = 28704 -Ave neighs/atom = 11.4816 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 110 0 2.7373476 0 2.7373476 49.916663 - 111 0 0.27920158 0 0.27920158 33.800547 - 112 0 -0.20019322 0 -0.20019322 30.51445 - 113 0 -0.53185019 0 -0.53185019 28.218677 - 114 0 -0.83093001 0 -0.83093001 26.099658 - 115 0 -1.0242231 0 -1.0242231 24.694823 - 116 0 -1.1583232 0 -1.1583232 23.729291 - 117 0 -1.2254882 0 -1.2254882 23.24164 - 118 0 -1.3210175 0 -1.3210175 22.517164 - 119 0 -1.3863132 0 -1.3863132 22.040913 - 120 0 -1.4387351 0 -1.4387351 21.669171 -Loop time of 0.0104623 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 2.7373476491 -1.38631322727 -1.43873508821 - Force two-norm initial, final = 10875.8 508.589 - Force max component initial, final = 982.141 152.413 - Final line search alpha, max atom move = 0.000364516 0.0555571 - Iterations, force evaluations = 10 11 - -Pair time (%) = 0.00395113 (37.7655) -Neigh time (%) = 0.000912726 (8.72396) -Comm time (%) = 0.000642478 (6.1409) -Outpt time (%) = 0.0040555 (38.763) -Other time (%) = 0.000900447 (8.6066) - -Nlocal: 625 ave 635 max 616 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Nghost: 294.25 ave 298 max 289 min -Histogram: 1 0 0 0 1 0 0 0 1 1 -Neighs: 7165.25 ave 7309 max 7016 min -Histogram: 1 0 0 0 0 2 0 0 0 1 - -Total # of neighbors = 28661 -Ave neighs/atom = 11.4644 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 120 0 2.231579 0 2.231579 46.568479 - 121 0 0.10623671 0 0.10623671 32.582536 - 122 0 -0.57013613 0 -0.57013613 27.925741 - 123 0 -0.82491886 0 -0.82491886 26.137265 - 124 0 -1.032301 0 -1.032301 24.65678 - 125 0 -1.1759783 0 -1.1759783 23.611572 - 126 0 -1.2850499 0 -1.2850499 22.811747 - 127 0 -1.3713102 0 -1.3713102 22.160066 - 128 0 -1.421629 0 -1.421629 21.795582 - 129 0 -1.4557009 0 -1.4557009 21.556374 - 130 0 -1.4891168 0 -1.4891168 21.308053 -Loop time of 0.0116708 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 2.23157898725 -1.45570090921 -1.48911681685 - Force two-norm initial, final = 9946.33 373.99 - Force max component initial, final = 1003.46 83.0505 - Final line search alpha, max atom move = 0.000997891 0.0828754 - Iterations, force evaluations = 10 13 - -Pair time (%) = 0.00466818 (39.9989) -Neigh time (%) = 0.0012086 (10.3558) -Comm time (%) = 0.00076437 (6.54944) -Outpt time (%) = 0.00407952 (34.955) -Other time (%) = 0.000950098 (8.14084) - -Nlocal: 625 ave 634 max 616 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Nghost: 294 ave 306 max 285 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -Neighs: 7190.25 ave 7319 max 7089 min -Histogram: 2 0 0 0 0 0 1 0 0 1 - -Total # of neighbors = 28761 -Ave neighs/atom = 11.5044 -Neighbor list builds = 4 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 130 0 2.468581 0 2.468581 48.058148 - 131 0 0.23907579 0 0.23907579 33.424381 - 132 0 -0.57700066 0 -0.57700066 27.834841 - 133 0 -0.78159015 0 -0.78159015 26.389175 - 134 0 -0.96518905 0 -0.96518905 25.087162 - 135 0 -1.1206213 0 -1.1206213 23.938563 - 136 0 -1.2989415 0 -1.2989415 22.649792 - 137 0 -1.3646103 0 -1.3646103 22.169499 - 138 0 -1.404925 0 -1.404925 21.882639 - 139 0 -1.4453211 0 -1.4453211 21.590433 - 140 0 -1.476957 0 -1.476957 21.357542 -Loop time of 0.0113478 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 2.46858101287 -1.44532109888 -1.47695704321 - Force two-norm initial, final = 10339.5 404.157 - Force max component initial, final = 1066.37 79.792 - Final line search alpha, max atom move = 0.000516371 0.0412023 - Iterations, force evaluations = 10 13 - -Pair time (%) = 0.00466353 (41.0964) -Neigh time (%) = 0.000915468 (8.06738) -Comm time (%) = 0.000732958 (6.45905) -Outpt time (%) = 0.00408739 (36.0193) -Other time (%) = 0.000948429 (8.35785) - -Nlocal: 625 ave 630 max 619 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Nghost: 297 ave 308 max 291 min -Histogram: 1 1 1 0 0 0 0 0 0 1 -Neighs: 7210.75 ave 7293 max 7157 min -Histogram: 2 0 0 0 0 1 0 0 0 1 - -Total # of neighbors = 28843 -Ave neighs/atom = 11.5372 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 140 0 2.0546282 0 2.0546282 45.130766 - 141 0 0.063378271 0 0.063378271 32.071438 - 142 0 -0.75409628 0 -0.75409628 26.467076 - 143 0 -0.99188685 0 -0.99188685 24.768145 - 144 0 -1.1940141 0 -1.1940141 23.325743 - 145 0 -1.2863947 0 -1.2863947 22.657693 - 146 0 -1.4049088 0 -1.4049088 21.739543 - 147 0 -1.4732876 0 -1.4732876 21.244532 - 148 0 -1.5158202 0 -1.5158202 20.947078 - 149 0 -1.5492971 0 -1.5492971 20.696077 - 150 0 -1.5871773 0 -1.5871773 20.409409 -Loop time of 0.0121427 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 2.05462816117 -1.54929713072 -1.58717731498 - Force two-norm initial, final = 10054.9 460.349 - Force max component initial, final = 1183.37 112.406 - Final line search alpha, max atom move = 0.00067079 0.0754006 - Iterations, force evaluations = 10 15 - -Pair time (%) = 0.00539333 (44.4164) -Neigh time (%) = 0.000901341 (7.42293) -Comm time (%) = 0.000786364 (6.47605) -Outpt time (%) = 0.00408238 (33.6202) -Other time (%) = 0.000979245 (8.0645) - -Nlocal: 625 ave 627 max 622 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Nghost: 296 ave 303 max 292 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 7215.25 ave 7277 max 7165 min -Histogram: 1 0 0 1 1 0 0 0 0 1 - -Total # of neighbors = 28861 -Ave neighs/atom = 11.5444 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 150 0 2.1501435 0 2.1501435 45.854873 - 151 0 0.062697748 0 0.062697748 32.113988 - 152 0 -0.57549777 0 -0.57549777 27.750033 - 153 0 -0.81350196 0 -0.81350196 26.101995 - 154 0 -1.0553818 0 -1.0553818 24.383326 - 155 0 -1.205518 0 -1.205518 23.2918 - 156 0 -1.3021965 0 -1.3021965 22.595323 - 157 0 -1.3787145 0 -1.3787145 22.023536 - 158 0 -1.4667773 0 -1.4667773 21.377314 - 159 0 -1.4990249 0 -1.4990249 21.14571 - 160 0 -1.5341333 0 -1.5341333 20.884655 -Loop time of 0.00999629 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 2.15014348714 -1.49902493946 -1.53413332365 - Force two-norm initial, final = 9686.62 465.976 - Force max component initial, final = 1025.75 184.146 - Final line search alpha, max atom move = 0.000606717 0.111725 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.00359142 (35.9275) -Neigh time (%) = 0.000905931 (9.06267) -Comm time (%) = 0.000550687 (5.50891) -Outpt time (%) = 0.00407612 (40.7763) -Other time (%) = 0.000872135 (8.72458) - -Nlocal: 625 ave 626 max 624 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 299.5 ave 310 max 292 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Neighs: 7219.25 ave 7277 max 7155 min -Histogram: 1 0 0 0 1 0 1 0 0 1 - -Total # of neighbors = 28877 -Ave neighs/atom = 11.5508 -Neighbor list builds = 3 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 160 0 1.8339319 0 1.8339319 43.573087 - 161 0 -0.15883074 0 -0.15883074 30.485408 - 162 0 -0.88242605 0 -0.88242605 25.479286 - 163 0 -1.1028834 0 -1.1028834 23.930039 - 164 0 -1.3016251 0 -1.3016251 22.476064 - 165 0 -1.4075881 0 -1.4075881 21.708433 - 166 0 -1.4998541 0 -1.4998541 21.023248 - 167 0 -1.5636502 0 -1.5636502 20.550491 - 168 0 -1.6221148 0 -1.6221148 20.112975 - 169 0 -1.6633102 0 -1.6633102 19.808456 - 170 0 -1.6929671 0 -1.6929671 19.579216 -Loop time of 0.00960529 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 1.83393187932 -1.66331017868 -1.69296708374 - Force two-norm initial, final = 9975.74 475.873 - Force max component initial, final = 1076.81 151.665 - Final line search alpha, max atom move = 0.00168794 0.256002 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.00359744 (37.4527) -Neigh time (%) = 0.000600696 (6.2538) -Comm time (%) = 0.000516534 (5.3776) -Outpt time (%) = 0.00404549 (42.1173) -Other time (%) = 0.000845134 (8.79863) - -Nlocal: 625 ave 627 max 624 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Nghost: 299 ave 310 max 288 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 7226.25 ave 7297 max 7198 min +Nghost: 275.75 ave 279 max 270 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 6813.5 ave 6883 max 6782 min Histogram: 2 1 0 0 0 0 0 0 0 1 -Total # of neighbors = 28905 -Ave neighs/atom = 11.562 -Neighbor list builds = 2 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 170 0 1.5622987 0 1.5622987 41.627713 - 171 0 0.20405372 0 0.20405372 32.73863 - 172 0 -0.87631997 0 -0.87631997 25.414386 - 173 0 -1.1619584 0 -1.1619584 23.352987 - 174 0 -1.353506 0 -1.353506 21.988949 - 175 0 -1.4434669 0 -1.4434669 21.346794 - 176 0 -1.5075839 0 -1.5075839 20.864291 - 177 0 -1.5868121 0 -1.5868121 20.27149 - 178 0 -1.6381464 0 -1.6381464 19.889565 - 179 0 -1.6692179 0 -1.6692179 19.666555 - 180 0 -1.70156 0 -1.70156 19.42945 -Loop time of 0.0104083 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 1.56229868243 -1.66921787874 -1.70155998988 - Force two-norm initial, final = 9429.39 308.746 - Force max component initial, final = 1781.79 76.8635 - Final line search alpha, max atom move = 0.000837531 0.0643756 - Iterations, force evaluations = 10 11 - -Pair time (%) = 0.00394958 (37.9463) -Neigh time (%) = 0.00091511 (8.79208) -Comm time (%) = 0.000590384 (5.67222) -Outpt time (%) = 0.00406975 (39.1008) -Other time (%) = 0.00088352 (8.48857) - -Nlocal: 625 ave 627 max 622 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 298.75 ave 305 max 293 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 7228.75 ave 7301 max 7151 min -Histogram: 1 0 0 0 1 0 1 0 0 1 - -Total # of neighbors = 28915 -Ave neighs/atom = 11.566 +Total # of neighbors = 27254 +Ave neighs/atom = 10.9016 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 180 0 1.4799149 0 1.4799149 41.115498 - 181 0 -0.45828563 0 -0.45828563 28.305878 - 182 0 -1.1127382 0 -1.1127382 23.745438 - 183 0 -1.326884 0 -1.326884 22.195474 - 184 0 -1.4902693 0 -1.4902693 21.002247 - 185 0 -1.5727487 0 -1.5727487 20.392828 - 186 0 -1.6421989 0 -1.6421989 19.854484 - 187 0 -1.668478 0 -1.668478 19.66228 - 188 0 -1.7142757 0 -1.7142757 19.337461 - 189 0 -1.7362458 0 -1.7362458 19.174238 - 190 0 -1.7533386 0 -1.7533386 19.045232 -Loop time of 0.0124404 on 4 procs for 10 steps with 2500 atoms +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.079 | 6.079 | 6.079 Mbytes + Step Temp E_pair E_mol TotEng Press + 10 0 11.773096 0 11.773096 112.06701 + 11 0 4.7681217 0 4.7681217 66.919025 + 12 0 3.705514 0 3.705514 59.809817 + 13 0 2.7883969 0 2.7883969 53.532535 + 14 0 2.3890878 0 2.3890878 50.801456 + 15 0 1.6768376 0 1.6768376 45.805211 + 16 0 1.4915265 0 1.4915265 44.536643 + 17 0 1.2647086 0 1.2647086 42.928795 + 18 0 1.0414343 0 1.0414343 41.363384 + 19 0 0.89202148 0 0.89202148 40.326342 + 20 0 0.77185296 0 0.77185296 39.482693 +Loop time of 0.00277215 on 4 procs for 10 steps with 2500 atoms + +100.2% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 1.47991489058 -1.73624575112 -1.75333859414 - Force two-norm initial, final = 9131.13 352.22 - Force max component initial, final = 915.834 100.035 - Final line search alpha, max atom move = 0.000889415 0.0889726 - Iterations, force evaluations = 10 15 - -Pair time (%) = 0.00540572 (43.4528) -Neigh time (%) = 0.00120753 (9.70649) -Comm time (%) = 0.000805736 (6.47674) -Outpt time (%) = 0.00404233 (32.4934) -Other time (%) = 0.000979125 (7.8705) - -Nlocal: 625 ave 631 max 619 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Nghost: 299.5 ave 307 max 290 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -Neighs: 7246.5 ave 7330 max 7147 min -Histogram: 1 0 1 0 0 0 0 0 0 2 - -Total # of neighbors = 28986 -Ave neighs/atom = 11.5944 -Neighbor list builds = 4 -Dangerous builds = 0 -minimize 0.001 0.001 10 1000 -WARNING: Resetting reneighboring criteria during minimization -Memory usage per processor = 2.70701 Mbytes -Step Temp E_pair E_mol TotEng Press - 190 0 1.4561992 0 1.4561992 40.970034 - 191 0 -0.12263898 0 -0.12263898 30.588401 - 192 0 -0.96453383 0 -0.96453383 24.824541 - 193 0 -1.1578126 0 -1.1578126 23.461941 - 194 0 -1.3007191 0 -1.3007191 22.433693 - 195 0 -1.4026624 0 -1.4026624 21.70126 - 196 0 -1.4911196 0 -1.4911196 21.053133 - 197 0 -1.5634641 0 -1.5634641 20.530531 - 198 0 -1.5924275 0 -1.5924275 20.314473 - 199 0 -1.6303321 0 -1.6303321 20.023515 - 200 0 -1.6520498 0 -1.6520498 19.869534 -Loop time of 0.0108462 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 1.45619920225 -1.63033211038 -1.6520498229 - Force two-norm initial, final = 8836.39 561.478 - Force max component initial, final = 1227.95 211.829 - Final line search alpha, max atom move = 0.000129991 0.0275358 + 11.773096192108 0.892021481324233 0.771852955144595 + Force two-norm initial, final = 21948.025 958.37923 + Force max component initial, final = 1377.4063 235.92742 + Final line search alpha, max atom move = 0.00081123945 0.19139363 Iterations, force evaluations = 10 12 -Pair time (%) = 0.00431436 (39.7777) -Neigh time (%) = 0.000909686 (8.38714) -Comm time (%) = 0.000643253 (5.93068) -Outpt time (%) = 0.00406945 (37.5196) -Other time (%) = 0.000909448 (8.38494) +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.001278 | 0.0013332 | 0.0014806 | 0.2 | 48.09 +Neigh | 0.00041581 | 0.00042705 | 0.00044196 | 0.0 | 15.40 +Comm | 0.00018512 | 0.00034721 | 0.00041382 | 0.0 | 12.53 +Output | 0.00042648 | 0.00043082 | 0.00044127 | 0.0 | 15.54 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0002339 | | | 8.44 -Nlocal: 625 ave 626 max 623 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 298 ave 306 max 290 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Neighs: 7246.75 ave 7320 max 7153 min -Histogram: 1 0 0 0 0 1 1 0 0 1 +Nlocal: 625 ave 632 max 618 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 277.5 ave 284 max 272 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Neighs: 6824.75 ave 6917 max 6741 min +Histogram: 1 0 1 0 0 0 1 0 0 1 -Total # of neighbors = 28987 -Ave neighs/atom = 11.5948 +Total # of neighbors = 27299 +Ave neighs/atom = 10.9196 Neighbor list builds = 3 Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.079 | 6.079 | 6.079 Mbytes + Step Temp E_pair E_mol TotEng Press + 20 0 10.371546 0 10.371546 102.42112 + 21 0 4.8442978 0 4.8442978 66.826797 + 22 0 2.9082505 0 2.9082505 53.939662 + 23 0 2.3385439 0 2.3385439 50.037876 + 24 0 1.9650112 0 1.9650112 47.475719 + 25 0 1.572185 0 1.572185 44.739012 + 26 0 1.2943671 0 1.2943671 42.820906 + 27 0 1.0333166 0 1.0333166 40.987191 + 28 0 0.89337492 0 0.89337492 40.019185 + 29 0 0.69790789 0 0.69790789 38.630861 + 30 0 0.50215051 0 0.50215051 37.276842 +Loop time of 0.00273675 on 4 procs for 10 steps with 2500 atoms + +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 10.3715456283885 0.697907894425545 0.502150514350336 + Force two-norm initial, final = 20516.398 938.28719 + Force max component initial, final = 1797.1506 234.93321 + Final line search alpha, max atom move = 0.00030244236 0.071053756 + Iterations, force evaluations = 10 10 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0011622 | 0.0012343 | 0.0013955 | 0.3 | 45.10 +Neigh | 0.00049945 | 0.00050808 | 0.00051614 | 0.0 | 18.57 +Comm | 0.00014113 | 0.00031226 | 0.00039329 | 0.0 | 11.41 +Output | 0.00041573 | 0.00042035 | 0.00043117 | 0.0 | 15.36 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0002617 | | | 9.56 + +Nlocal: 625 ave 634 max 617 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Nghost: 279.5 ave 289 max 271 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Neighs: 6860 ave 6981 max 6732 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 27440 +Ave neighs/atom = 10.976 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.079 | 6.079 | 6.079 Mbytes + Step Temp E_pair E_mol TotEng Press + 30 0 7.3925721 0 7.3925721 81.993572 + 31 0 4.047956 0 4.047956 60.481249 + 32 0 1.7703108 0 1.7703108 45.373196 + 33 0 1.1099721 0 1.1099721 40.794199 + 34 0 0.61865277 0 0.61865277 37.383149 + 35 0 0.38234446 0 0.38234446 35.727528 + 36 0 0.23787399 0 0.23787399 34.711563 + 37 0 0.13582224 0 0.13582224 33.988018 + 38 0 0.043759025 0 0.043759025 33.335626 + 39 0 -0.040434128 0 -0.040434128 32.740143 + 40 0 -0.13348082 0 -0.13348082 32.082949 +Loop time of 0.00210903 on 4 procs for 10 steps with 2500 atoms + +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 7.39257209658891 -0.040434128309597 -0.13348081764875 + Force two-norm initial, final = 17726.421 720.45933 + Force max component initial, final = 2531.4218 372.75058 + Final line search alpha, max atom move = 0.00038562359 0.14374142 + Iterations, force evaluations = 10 10 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00098315 | 0.0010441 | 0.0011726 | 0.2 | 49.51 +Neigh | 0.00023255 | 0.0002434 | 0.00026303 | 0.0 | 11.54 +Comm | 0.00012123 | 0.00023667 | 0.00029842 | 0.0 | 11.22 +Output | 0.00038849 | 0.00039275 | 0.00040278 | 0.0 | 18.62 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001921 | | | 9.11 + +Nlocal: 625 ave 634 max 620 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 281 ave 285 max 271 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 6874.5 ave 6985 max 6803 min +Histogram: 1 1 0 0 1 0 0 0 0 1 + +Total # of neighbors = 27498 +Ave neighs/atom = 10.9992 +Neighbor list builds = 2 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.079 | 6.079 | 6.079 Mbytes + Step Temp E_pair E_mol TotEng Press + 40 0 6.264699 0 6.264699 74.458385 + 41 0 2.5038201 0 2.5038201 50.056622 + 42 0 1.0428375 0 1.0428375 40.154141 + 43 0 0.64694917 0 0.64694917 37.390083 + 44 0 0.39272163 0 0.39272163 35.616538 + 45 0 0.20467514 0 0.20467514 34.291956 + 46 0 0.04679833 0 0.04679833 33.174055 + 47 0 -0.14471944 0 -0.14471944 31.797809 + 48 0 -0.27753374 0 -0.27753374 30.848987 + 49 0 -0.38883793 0 -0.38883793 30.06009 + 50 0 -0.46951593 0 -0.46951593 29.484981 +Loop time of 0.00227822 on 4 procs for 10 steps with 2500 atoms + +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 6.26469899560661 -0.388837930061187 -0.469515930894172 + Force two-norm initial, final = 15435.422 890.22214 + Force max component initial, final = 1443.5397 331.74691 + Final line search alpha, max atom move = 0.00066667696 0.22116802 + Iterations, force evaluations = 10 11 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00099317 | 0.0010535 | 0.0011823 | 0.2 | 46.24 +Neigh | 0.0003927 | 0.00041025 | 0.00042055 | 0.0 | 18.01 +Comm | 0.00012919 | 0.00025812 | 0.00033598 | 0.0 | 11.33 +Output | 0.00035966 | 0.00036339 | 0.00037277 | 0.0 | 15.95 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001929 | | | 8.47 + +Nlocal: 625 ave 635 max 618 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Nghost: 283 ave 287 max 273 min +Histogram: 1 0 0 0 0 0 0 0 1 2 +Neighs: 6965.75 ave 7071 max 6861 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 27863 +Ave neighs/atom = 11.1452 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.079 | 6.08 | 6.08 Mbytes + Step Temp E_pair E_mol TotEng Press + 50 0 5.3286185 0 5.3286185 68.062074 + 51 0 3.021556 0 3.021556 53.153725 + 52 0 1.0055114 0 1.0055114 39.756805 + 53 0 0.43393757 0 0.43393757 35.732798 + 54 0 0.14070032 0 0.14070032 33.714107 + 55 0 -0.081303944 0 -0.081303944 32.131047 + 56 0 -0.3802005 0 -0.3802005 29.977527 + 57 0 -0.50042099 0 -0.50042099 29.127718 + 58 0 -0.59323256 0 -0.59323256 28.476805 + 59 0 -0.67420144 0 -0.67420144 27.904556 + 60 0 -0.73145141 0 -0.73145141 27.496137 +Loop time of 0.00232247 on 4 procs for 10 steps with 2500 atoms + +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 5.32861849840696 -0.674201435040967 -0.731451414357154 + Force two-norm initial, final = 14702.979 593.55344 + Force max component initial, final = 2635.3986 295.69216 + Final line search alpha, max atom move = 0.00048334221 0.1429205 + Iterations, force evaluations = 10 13 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0010942 | 0.0011546 | 0.001312 | 0.3 | 49.71 +Neigh | 0.00036815 | 0.0003764 | 0.00038369 | 0.0 | 16.21 +Comm | 0.00012168 | 0.00027203 | 0.00033612 | 0.0 | 11.71 +Output | 0.00033604 | 0.00033986 | 0.00034882 | 0.0 | 14.63 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001796 | | | 7.73 + +Nlocal: 625 ave 630 max 617 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Nghost: 287.25 ave 296 max 282 min +Histogram: 2 0 0 0 1 0 0 0 0 1 +Neighs: 7026.75 ave 7087 max 6972 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 28107 +Ave neighs/atom = 11.2428 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes + Step Temp E_pair E_mol TotEng Press + 60 0 4.3201327 0 4.3201327 61.227992 + 61 0 1.13772 0 1.13772 40.473131 + 62 0 0.42942709 0 0.42942709 35.630664 + 63 0 0.16436412 0 0.16436412 33.798458 + 64 0 -0.067575577 0 -0.067575577 32.160497 + 65 0 -0.23983734 0 -0.23983734 30.934029 + 66 0 -0.44624135 0 -0.44624135 29.429676 + 67 0 -0.5782803 0 -0.5782803 28.491261 + 68 0 -0.65983067 0 -0.65983067 27.907144 + 69 0 -0.74421855 0 -0.74421855 27.29681 + 70 0 -0.83264609 0 -0.83264609 26.65298 +Loop time of 0.0025548 on 4 procs for 10 steps with 2500 atoms + +75.0% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 4.32013271101358 -0.744218553536724 -0.832646091396662 + Force two-norm initial, final = 12853.95 895.72315 + Force max component initial, final = 1042.7476 383.06699 + Final line search alpha, max atom move = 0.00051457429 0.19711642 + Iterations, force evaluations = 10 10 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0010666 | 0.0011337 | 0.0012738 | 0.2 | 44.37 +Neigh | 0.00047513 | 0.00049069 | 0.00049643 | 0.0 | 19.21 +Comm | 0.00012899 | 0.00025371 | 0.0003158 | 0.0 | 9.93 +Output | 0.00044757 | 0.00045323 | 0.00046588 | 0.0 | 17.74 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0002235 | | | 8.75 + +Nlocal: 625 ave 633 max 615 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 286.5 ave 295 max 278 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 7065.5 ave 7143 max 6964 min +Histogram: 1 0 0 0 1 0 0 0 1 1 + +Total # of neighbors = 28262 +Ave neighs/atom = 11.3048 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes + Step Temp E_pair E_mol TotEng Press + 70 0 4.1027001 0 4.1027001 59.943848 + 71 0 1.3255214 0 1.3255214 41.805213 + 72 0 0.24692256 0 0.24692256 34.448216 + 73 0 0.0098352951 0 0.0098352951 32.810496 + 74 0 -0.3094915 0 -0.3094915 30.530492 + 75 0 -0.45874068 0 -0.45874068 29.473946 + 76 0 -0.61731472 0 -0.61731472 28.331677 + 77 0 -0.729412 0 -0.729412 27.521931 + 78 0 -0.82491157 0 -0.82491157 26.834494 + 79 0 -0.88418248 0 -0.88418248 26.406337 + 80 0 -0.93954772 0 -0.93954772 26.005275 +Loop time of 0.00251474 on 4 procs for 10 steps with 2500 atoms + +93.3% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 4.10270006997719 -0.884182475042921 -0.939547716396082 + Force two-norm initial, final = 12386.345 490.54677 + Force max component initial, final = 1247.426 211.33921 + Final line search alpha, max atom move = 0.00046324789 0.097902441 + Iterations, force evaluations = 10 10 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0010216 | 0.0010755 | 0.0012182 | 0.3 | 42.77 +Neigh | 0.000441 | 0.0004581 | 0.00047566 | 0.0 | 18.22 +Comm | 0.00014149 | 0.00027381 | 0.0003301 | 0.0 | 10.89 +Output | 0.00049996 | 0.00050421 | 0.00051469 | 0.0 | 20.05 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0002031 | | | 8.08 + +Nlocal: 625 ave 631 max 619 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 288.25 ave 292 max 280 min +Histogram: 1 0 0 0 0 0 0 0 1 2 +Neighs: 7089.25 ave 7162 max 7045 min +Histogram: 1 1 0 1 0 0 0 0 0 1 + +Total # of neighbors = 28357 +Ave neighs/atom = 11.3428 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes + Step Temp E_pair E_mol TotEng Press + 80 0 4.4182369 0 4.4182369 61.9758 + 81 0 1.3460978 0 1.3460978 41.899984 + 82 0 0.42048324 0 0.42048324 35.602926 + 83 0 0.14929016 0 0.14929016 33.733299 + 84 0 -0.15701318 0 -0.15701318 31.562945 + 85 0 -0.37015157 0 -0.37015157 30.032678 + 86 0 -0.58021433 0 -0.58021433 28.524102 + 87 0 -0.74017277 0 -0.74017277 27.362164 + 88 0 -0.86555614 0 -0.86555614 26.448939 + 89 0 -0.94775875 0 -0.94775875 25.853462 + 90 0 -1.0120454 0 -1.0120454 25.384304 +Loop time of 0.0020232 on 4 procs for 10 steps with 2500 atoms + +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 4.41823692735173 -0.947758749281522 -1.0120454348189 + Force two-norm initial, final = 12787.468 468.25151 + Force max component initial, final = 1197.1541 191.22131 + Final line search alpha, max atom move = 0.00076856862 0.1469667 + Iterations, force evaluations = 10 10 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00088802 | 0.00094794 | 0.001097 | 0.0 | 46.85 +Neigh | 0.0002582 | 0.00026401 | 0.00027451 | 0.0 | 13.05 +Comm | 9.5831e-05 | 0.00023936 | 0.00029881 | 0.0 | 11.83 +Output | 0.00039293 | 0.00039697 | 0.00040724 | 0.0 | 19.62 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001749 | | | 8.65 + +Nlocal: 625 ave 631 max 618 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +Nghost: 289 ave 295 max 283 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 7111.25 ave 7186 max 7068 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 28445 +Ave neighs/atom = 11.378 +Neighbor list builds = 2 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes + Step Temp E_pair E_mol TotEng Press + 90 0 3.7241891 0 3.7241891 57.231537 + 91 0 0.8795506 0 0.8795506 38.586897 + 92 0 -0.073372372 0 -0.073372372 32.010412 + 93 0 -0.40269098 0 -0.40269098 29.680087 + 94 0 -0.62612704 0 -0.62612704 28.080518 + 95 0 -0.7795065 0 -0.7795065 26.945147 + 96 0 -0.90549811 0 -0.90549811 26.020943 + 97 0 -0.9819876 0 -0.9819876 25.484517 + 98 0 -1.0396046 0 -1.0396046 25.06675 + 99 0 -1.0820872 0 -1.0820872 24.75025 + 100 0 -1.1520104 0 -1.1520104 24.239321 +Loop time of 0.00267008 on 4 procs for 10 steps with 2500 atoms + +93.1% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 3.72418912730027 -1.08208719635189 -1.15201036548328 + Force two-norm initial, final = 11775.407 665.42501 + Force max component initial, final = 1056.8688 156.81988 + Final line search alpha, max atom move = 0.0010852543 0.17018946 + Iterations, force evaluations = 10 15 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0012602 | 0.0013546 | 0.0015952 | 0.4 | 50.73 +Neigh | 0.00038161 | 0.00039073 | 0.00039666 | 0.0 | 14.63 +Comm | 0.00015662 | 0.00038831 | 0.00047975 | 0.0 | 14.54 +Output | 0.00033977 | 0.00034416 | 0.00035385 | 0.0 | 12.89 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001922 | | | 7.20 + +Nlocal: 625 ave 630 max 618 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Nghost: 291 ave 296 max 288 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 7128 ave 7155 max 7100 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 28512 +Ave neighs/atom = 11.4048 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes + Step Temp E_pair E_mol TotEng Press + 100 0 3.4322665 0 3.4322665 54.999623 + 101 0 0.76661542 0 0.76661542 37.549377 + 102 0 -0.28609828 0 -0.28609828 30.342184 + 103 0 -0.62126914 0 -0.62126914 27.930626 + 104 0 -0.88180831 0 -0.88180831 26.081882 + 105 0 -1.0082116 0 -1.0082116 25.166931 + 106 0 -1.1006663 0 -1.1006663 24.490316 + 107 0 -1.1859759 0 -1.1859759 23.867819 + 108 0 -1.2533054 0 -1.2533054 23.377212 + 109 0 -1.3114249 0 -1.3114249 22.964511 + 110 0 -1.3490925 0 -1.3490925 22.688638 +Loop time of 0.00250582 on 4 procs for 10 steps with 2500 atoms + +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 3.43226647823278 -1.31142487552214 -1.34909253762821 + Force two-norm initial, final = 11896.484 482.35926 + Force max component initial, final = 1197.5884 90.544053 + Final line search alpha, max atom move = 0.0008822525 0.079882716 + Iterations, force evaluations = 10 14 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0011707 | 0.0012521 | 0.0014688 | 0.4 | 49.97 +Neigh | 0.000384 | 0.00038664 | 0.0003913 | 0.0 | 15.43 +Comm | 0.00013008 | 0.0003441 | 0.00042164 | 0.0 | 13.73 +Output | 0.00033854 | 0.00034271 | 0.00035233 | 0.0 | 13.68 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001803 | | | 7.19 + +Nlocal: 625 ave 630 max 620 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 291 ave 294 max 286 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 7130.5 ave 7160 max 7098 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 28522 +Ave neighs/atom = 11.4088 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes + Step Temp E_pair E_mol TotEng Press + 110 0 3.3044635 0 3.3044635 54.286505 + 111 0 0.47246115 0 0.47246115 35.661419 + 112 0 0.00075654762 0 0.00075654762 32.438589 + 113 0 -0.3161964 0 -0.3161964 30.236884 + 114 0 -0.55479484 0 -0.55479484 28.537343 + 115 0 -0.76054817 0 -0.76054817 27.066074 + 116 0 -0.93021121 0 -0.93021121 25.837462 + 117 0 -1.0526258 0 -1.0526258 24.929665 + 118 0 -1.1670611 0 -1.1670611 24.095072 + 119 0 -1.2507654 0 -1.2507654 23.477199 + 120 0 -1.2978874 0 -1.2978874 23.139403 +Loop time of 0.00246572 on 4 procs for 10 steps with 2500 atoms + +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 3.30446351406261 -1.25076543618305 -1.29788737165453 + Force two-norm initial, final = 11123.312 625.62292 + Force max component initial, final = 894.17141 220.4069 + Final line search alpha, max atom move = 0.000569832 0.12559491 + Iterations, force evaluations = 10 11 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0010634 | 0.0011467 | 0.0013417 | 0.3 | 46.51 +Neigh | 0.00044929 | 0.00045222 | 0.00045592 | 0.0 | 18.34 +Comm | 0.00012365 | 0.00031489 | 0.00039652 | 0.0 | 12.77 +Output | 0.00034516 | 0.00034972 | 0.0003608 | 0.0 | 14.18 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0002021 | | | 8.20 + +Nlocal: 625 ave 630 max 620 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +Nghost: 294.25 ave 299 max 292 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Neighs: 7171.75 ave 7249 max 7125 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 28687 +Ave neighs/atom = 11.4748 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes + Step Temp E_pair E_mol TotEng Press + 120 0 2.7953084 0 2.7953084 50.579922 + 121 0 0.1733293 0 0.1733293 33.363584 + 122 0 -0.54674726 0 -0.54674726 28.378148 + 123 0 -0.83320417 0 -0.83320417 26.311715 + 124 0 -1.0230434 0 -1.0230434 24.960454 + 125 0 -1.1355287 0 -1.1355287 24.123681 + 126 0 -1.2330106 0 -1.2330106 23.397126 + 127 0 -1.3247468 0 -1.3247468 22.737206 + 128 0 -1.3765033 0 -1.3765033 22.360383 + 129 0 -1.4186795 0 -1.4186795 22.044055 + 130 0 -1.4613098 0 -1.4613098 21.728406 +Loop time of 0.0021572 on 4 procs for 10 steps with 2500 atoms + +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 2.79530836295999 -1.41867946593213 -1.4613097712066 + Force two-norm initial, final = 11010.592 389.82217 + Force max component initial, final = 959.52848 73.083461 + Final line search alpha, max atom move = 0.00054966421 0.040171363 + Iterations, force evaluations = 10 11 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00092053 | 0.00098808 | 0.0011598 | 0.0 | 45.80 +Neigh | 0.00037074 | 0.00038804 | 0.00040558 | 0.0 | 17.99 +Comm | 0.00010592 | 0.00026115 | 0.00033017 | 0.0 | 12.11 +Output | 0.00034334 | 0.0003475 | 0.00035684 | 0.0 | 16.11 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001724 | | | 7.99 + +Nlocal: 625 ave 634 max 619 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 295 ave 298 max 292 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 7183.25 ave 7268 max 7137 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 28733 +Ave neighs/atom = 11.4932 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes + Step Temp E_pair E_mol TotEng Press + 130 0 2.9519449 0 2.9519449 51.87995 + 131 0 0.37489536 0 0.37489536 34.901885 + 132 0 -0.26834507 0 -0.26834507 30.485506 + 133 0 -0.5281564 0 -0.5281564 28.674805 + 134 0 -0.79290492 0 -0.79290492 26.775015 + 135 0 -0.94021632 0 -0.94021632 25.710135 + 136 0 -1.083902 0 -1.083902 24.663983 + 137 0 -1.1982032 0 -1.1982032 23.831959 + 138 0 -1.265236 0 -1.265236 23.336696 + 139 0 -1.3198855 0 -1.3198855 22.938667 + 140 0 -1.3660395 0 -1.3660395 22.598393 +Loop time of 0.00302938 on 4 procs for 10 steps with 2500 atoms + +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 2.95194490252376 -1.31988550756329 -1.36603947372747 + Force two-norm initial, final = 10413.8 598.28799 + Force max component initial, final = 888.86623 218.13343 + Final line search alpha, max atom move = 0.00080618557 0.17585603 + Iterations, force evaluations = 10 11 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0012113 | 0.0013169 | 0.0015987 | 0.4 | 43.47 +Neigh | 0.00053158 | 0.00055891 | 0.0006012 | 0.0 | 18.45 +Comm | 0.00015032 | 0.00047396 | 0.00060788 | 0.0 | 15.65 +Output | 0.00043355 | 0.00043902 | 0.00045185 | 0.0 | 14.49 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0002406 | | | 7.94 + +Nlocal: 625 ave 635 max 618 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Nghost: 294 ave 301 max 287 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 7184.5 ave 7326 max 7114 min +Histogram: 1 1 1 0 0 0 0 0 0 1 + +Total # of neighbors = 28738 +Ave neighs/atom = 11.4952 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes + Step Temp E_pair E_mol TotEng Press + 140 0 2.5005199 0 2.5005199 48.459791 + 141 0 0.37531621 0 0.37531621 34.489341 + 142 0 -0.53448981 0 -0.53448981 28.252847 + 143 0 -0.77906593 0 -0.77906593 26.533175 + 144 0 -0.99115346 0 -0.99115346 25.02115 + 145 0 -1.1576289 0 -1.1576289 23.809895 + 146 0 -1.3119638 0 -1.3119638 22.684702 + 147 0 -1.3846566 0 -1.3846566 22.155955 + 148 0 -1.453999 0 -1.453999 21.647861 + 149 0 -1.4999917 0 -1.4999917 21.31121 + 150 0 -1.5330286 0 -1.5330286 21.067625 +Loop time of 0.00252375 on 4 procs for 10 steps with 2500 atoms + +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 2.50051987224787 -1.49999171759726 -1.53302856315424 + Force two-norm initial, final = 9905.0254 498.39977 + Force max component initial, final = 1104.6908 210.62131 + Final line search alpha, max atom move = 0.00060115328 0.12661569 + Iterations, force evaluations = 10 13 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.001114 | 0.0012027 | 0.001439 | 0.4 | 47.66 +Neigh | 0.00041281 | 0.00041859 | 0.00042357 | 0.0 | 16.59 +Comm | 0.00013533 | 0.00037204 | 0.00045969 | 0.0 | 14.74 +Output | 0.00034381 | 0.00034701 | 0.00035556 | 0.0 | 13.75 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001834 | | | 7.27 + +Nlocal: 625 ave 626 max 624 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 297.5 ave 302 max 295 min +Histogram: 1 1 1 0 0 0 0 0 0 1 +Neighs: 7225.25 ave 7274 max 7166 min +Histogram: 1 0 1 0 0 0 0 0 0 2 + +Total # of neighbors = 28901 +Ave neighs/atom = 11.5604 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes + Step Temp E_pair E_mol TotEng Press + 150 0 2.164026 0 2.164026 46.2143 + 151 0 0.78484652 0 0.78484652 37.201016 + 152 0 -0.53220147 0 -0.53220147 28.31039 + 153 0 -0.76945657 0 -0.76945657 26.654813 + 154 0 -0.97389355 0 -0.97389355 25.172631 + 155 0 -1.1121323 0 -1.1121323 24.176118 + 156 0 -1.2538928 0 -1.2538928 23.119317 + 157 0 -1.3665188 0 -1.3665188 22.292607 + 158 0 -1.4259149 0 -1.4259149 21.867054 + 159 0 -1.481832 0 -1.481832 21.45175 + 160 0 -1.520998 0 -1.520998 21.161041 +Loop time of 0.00257475 on 4 procs for 10 steps with 2500 atoms + +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 2.16402596912295 -1.48183195746437 -1.5209980461186 + Force two-norm initial, final = 9830.6663 550.86205 + Force max component initial, final = 1986.2987 230.36236 + Final line search alpha, max atom move = 0.00092437588 0.21294141 + Iterations, force evaluations = 10 14 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0011793 | 0.0012738 | 0.0015353 | 0.4 | 49.47 +Neigh | 0.00037912 | 0.0003837 | 0.00039111 | 0.0 | 14.90 +Comm | 0.000129 | 0.00038598 | 0.00048241 | 0.0 | 14.99 +Output | 0.00035209 | 0.00035469 | 0.00036236 | 0.0 | 13.78 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001766 | | | 6.86 + +Nlocal: 625 ave 626 max 624 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 295 ave 298 max 292 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 7222.75 ave 7330 max 7143 min +Histogram: 1 1 0 0 0 1 0 0 0 1 + +Total # of neighbors = 28891 +Ave neighs/atom = 11.5564 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes + Step Temp E_pair E_mol TotEng Press + 160 0 2.0266024 0 2.0266024 45.112393 + 161 0 -0.19459866 0 -0.19459866 30.473894 + 162 0 -0.77589469 0 -0.77589469 26.429378 + 163 0 -0.99215865 0 -0.99215865 24.924626 + 164 0 -1.1752634 0 -1.1752634 23.599505 + 165 0 -1.3315633 0 -1.3315633 22.455601 + 166 0 -1.4420228 0 -1.4420228 21.628144 + 167 0 -1.5193174 0 -1.5193174 21.060623 + 168 0 -1.5623537 0 -1.5623537 20.734753 + 169 0 -1.6121094 0 -1.6121094 20.353819 + 170 0 -1.6484102 0 -1.6484102 20.091949 +Loop time of 0.00234185 on 4 procs for 10 steps with 2500 atoms + +94.4% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 2.02660237714753 -1.61210944457672 -1.64841021879522 + Force two-norm initial, final = 9689.5665 423.95592 + Force max component initial, final = 848.08631 99.474892 + Final line search alpha, max atom move = 0.00035442791 0.035256678 + Iterations, force evaluations = 10 12 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0010132 | 0.0010997 | 0.0013202 | 0.4 | 46.96 +Neigh | 0.00038145 | 0.00038555 | 0.00038915 | 0.0 | 16.46 +Comm | 0.0001171 | 0.00033735 | 0.00042801 | 0.0 | 14.41 +Output | 0.00034382 | 0.00034694 | 0.00035532 | 0.0 | 14.81 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001723 | | | 7.36 + +Nlocal: 625 ave 630 max 620 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Nghost: 296 ave 301 max 293 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Neighs: 7218.25 ave 7302 max 7142 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 28873 +Ave neighs/atom = 11.5492 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes + Step Temp E_pair E_mol TotEng Press + 170 0 2.1800288 0 2.1800288 46.147333 + 171 0 0.31529446 0 0.31529446 33.909958 + 172 0 -0.62909716 0 -0.62909716 27.485301 + 173 0 -0.86300663 0 -0.86300663 25.825076 + 174 0 -1.0924388 0 -1.0924388 24.198631 + 175 0 -1.2188249 0 -1.2188249 23.269118 + 176 0 -1.3528349 0 -1.3528349 22.287165 + 177 0 -1.4262852 0 -1.4262852 21.752726 + 178 0 -1.47922 0 -1.47922 21.355371 + 179 0 -1.52891 0 -1.52891 20.984916 + 180 0 -1.5725581 0 -1.5725581 20.669571 +Loop time of 0.025541 on 4 procs for 10 steps with 2500 atoms + +75.0% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 2.18002878648536 -1.52890998270094 -1.57255807094583 + Force two-norm initial, final = 9742.4262 431.22925 + Force max component initial, final = 1279.3763 95.938815 + Final line search alpha, max atom move = 0.00040244283 0.038609888 + Iterations, force evaluations = 10 11 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0010228 | 0.0011043 | 0.0013209 | 0.4 | 4.32 +Neigh | 0.00042417 | 0.00042905 | 0.00043965 | 0.0 | 1.68 +Comm | 0.00013664 | 0.0003482 | 0.00043277 | 0.0 | 1.36 +Output | 0.0004693 | 0.0062174 | 0.023459 | 12.6 | 24.34 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.01744 | | | 68.29 + +Nlocal: 625 ave 630 max 621 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Nghost: 296.25 ave 300 max 292 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 7233.75 ave 7257 max 7200 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 28935 +Ave neighs/atom = 11.574 +Neighbor list builds = 3 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes + Step Temp E_pair E_mol TotEng Press + 180 0 2.0140541 0 2.0140541 44.913647 + 181 0 -0.00068324159 0 -0.00068324159 31.656315 + 182 0 -0.5704119 0 -0.5704119 27.771485 + 183 0 -0.804924 0 -0.804924 26.141306 + 184 0 -1.1097361 0 -1.1097361 23.967447 + 185 0 -1.2431187 0 -1.2431187 23.017777 + 186 0 -1.3941781 0 -1.3941781 21.903856 + 187 0 -1.4668844 0 -1.4668844 21.366317 + 188 0 -1.566908 0 -1.566908 20.618083 + 189 0 -1.627155 0 -1.627155 20.17678 + 190 0 -1.6669761 0 -1.6669761 19.874967 +Loop time of 0.00239791 on 4 procs for 10 steps with 2500 atoms + +94.3% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 2.01405412967428 -1.62715495404855 -1.66697608066694 + Force two-norm initial, final = 9805.7084 443.48997 + Force max component initial, final = 1079.8915 143.38487 + Final line search alpha, max atom move = 0.00091262305 0.13085634 + Iterations, force evaluations = 10 10 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0010046 | 0.001082 | 0.0013076 | 0.4 | 45.12 +Neigh | 0.00031179 | 0.00031432 | 0.0003217 | 0.0 | 13.11 +Comm | 0.00011091 | 0.00034392 | 0.0004236 | 0.0 | 14.34 +Output | 0.00046059 | 0.00046319 | 0.00047024 | 0.0 | 19.32 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001945 | | | 8.11 + +Nlocal: 625 ave 625 max 625 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 297.25 ave 299 max 296 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 7221.25 ave 7268 max 7160 min +Histogram: 1 0 0 1 0 0 0 0 0 2 + +Total # of neighbors = 28885 +Ave neighs/atom = 11.554 +Neighbor list builds = 2 +Dangerous builds = 0 +minimize 0.001 0.001 10 1000 +Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes + Step Temp E_pair E_mol TotEng Press + 190 0 1.631462 0 1.631462 42.243398 + 191 0 -0.18357811 0 -0.18357811 30.266784 + 192 0 -0.96402063 0 -0.96402063 24.886724 + 193 0 -1.1564717 0 -1.1564717 23.529295 + 194 0 -1.3259777 0 -1.3259777 22.282185 + 195 0 -1.4555688 0 -1.4555688 21.349356 + 196 0 -1.530397 0 -1.530397 20.788432 + 197 0 -1.6032507 0 -1.6032507 20.251484 + 198 0 -1.6539802 0 -1.6539802 19.874889 + 199 0 -1.699417 0 -1.699417 19.530986 + 200 0 -1.7357247 0 -1.7357247 19.267467 +Loop time of 0.00323117 on 4 procs for 10 steps with 2500 atoms + +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 1.63146203700577 -1.69941698134501 -1.73572465139308 + Force two-norm initial, final = 8884.86 460.8284 + Force max component initial, final = 1035.2478 175.78929 + Final line search alpha, max atom move = 0.00054669585 0.096103277 + Iterations, force evaluations = 10 13 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0014457 | 0.0015648 | 0.0018862 | 0.5 | 48.43 +Neigh | 0.00049853 | 0.00050915 | 0.00051494 | 0.0 | 15.76 +Comm | 0.00016409 | 0.000491 | 0.0006104 | 0.0 | 15.20 +Output | 0.00043489 | 0.0004401 | 0.00045239 | 0.0 | 13.62 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0002261 | | | 7.00 + +Nlocal: 625 ave 631 max 622 min +Histogram: 1 1 1 0 0 0 0 0 0 1 +Nghost: 295.25 ave 303 max 288 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 7236.25 ave 7363 max 7170 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 28945 +Ave neighs/atom = 11.578 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/COUPLE/lammps_spparks/log.spparks.1 b/examples/COUPLE/lammps_spparks/log.spparks.1 index 596391348d..bc17f14f80 100644 --- a/examples/COUPLE/lammps_spparks/log.spparks.1 +++ b/examples/COUPLE/lammps_spparks/log.spparks.1 @@ -1,4 +1,4 @@ -SPPARKS (26 Aug 2010) +SPPARKS (19 Sept 2022) # SPPARKS input for coupling MD/MC seed 56789 @@ -28,244 +28,246 @@ diag_style energy temperature 1.0 stats 10.0 -dump 1 10.0 dump.mc +dump 1 text 10.0 dump.mc id site x y run 10Setting up run ... +Running with 32-bit site IDs +Memory usage per processor = 2.375 Mbytes Time Naccept Nreject Nsweeps CPU Energy 0 0 0 0 0 19766 - 10 17929 0 0 0.0776 5324 -Loop time of 0.077626 on 1 procs + 10 18978 0 13 0.0259 5500 +Loop time of 0.0258905 on 1 procs -Solve time (%) = 0.0070138 (9.03537) +Solve time (%) = 0.00155363 (6.00079) Update time (%) = 0 (0) -Comm time (%) = 0.00146031 (1.88122) -Outpt time (%) = 0.00415015 (5.34634) -App time (%) = 0.0614648 (79.1807) -Other time (%) = 0.00353694 (4.55639) +Comm time (%) = 0.000642316 (2.4809) +Outpt time (%) = 0.000680321 (2.62769) +App time (%) = 0.0226682 (87.5542) +Other time (%) = 0.000346003 (1.33641) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 10 17929 0 0 0 5324 - 20 24582 0 0 0.0279 4750 -Loop time of 0.027904 on 1 procs + 10 18978 0 13 0 5500 + 20 25374 0 18 0.00709 4552 +Loop time of 0.00708869 on 1 procs -Solve time (%) = 0.00271416 (9.72676) +Solve time (%) = 0.000496193 (6.99978) Update time (%) = 0 (0) -Comm time (%) = 0.000461817 (1.65502) -Outpt time (%) = 0.0042181 (15.1165) -App time (%) = 0.0191288 (68.5521) -Other time (%) = 0.00138116 (4.94967) +Comm time (%) = 0.000158039 (2.22945) +Outpt time (%) = 0.0006739 (9.50669) +App time (%) = 0.00564639 (79.6535) +Other time (%) = 0.000114167 (1.61055) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 20 24582 0 0 0 4750 - 30 30109 0 0 0.0234 4264 -Loop time of 0.023375 on 1 procs + 20 25374 0 18 0 4552 + 30 30752 0 23 0.00575 4096 +Loop time of 0.00575649 on 1 procs -Solve time (%) = 0.00216675 (9.2695) +Solve time (%) = 0.000415252 (7.21363) Update time (%) = 0 (0) -Comm time (%) = 0.000342846 (1.46672) -Outpt time (%) = 0.00416183 (17.8046) -App time (%) = 0.015563 (66.5796) -Other time (%) = 0.00114059 (4.87954) +Comm time (%) = 0.00013092 (2.2743) +Outpt time (%) = 0.000662723 (11.5126) +App time (%) = 0.00445117 (77.3244) +Other time (%) = 9.6422e-05 (1.67501) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 30 30109 0 0 0 4264 - 40 35032 0 0 0.0208 3880 -Loop time of 0.020786 on 1 procs + 30 30752 0 23 0 4096 + 40 35529 0 27 0.00589 3596 +Loop time of 0.00589801 on 1 procs -Solve time (%) = 0.0019896 (9.57182) +Solve time (%) = 0.000424563 (7.19841) Update time (%) = 0 (0) -Comm time (%) = 0.000316858 (1.52438) -Outpt time (%) = 0.00413609 (19.8984) -App time (%) = 0.0132952 (63.962) -Other time (%) = 0.00104833 (5.04341) +Comm time (%) = 0.000114131 (1.93508) +Outpt time (%) = 0.000763593 (12.9466) +App time (%) = 0.0044969 (76.2443) +Other time (%) = 9.8828e-05 (1.67562) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 40 35032 0 0 0 3880 - 50 39543 0 0 0.0193 3784 -Loop time of 0.0193491 on 1 procs + 40 35529 0 27 0 3596 + 50 39736 0 31 0.00444 3298 +Loop time of 0.00444854 on 1 procs -Solve time (%) = 0.00185919 (9.60865) +Solve time (%) = 0.000323247 (7.26637) Update time (%) = 0 (0) -Comm time (%) = 0.000333071 (1.72138) -Outpt time (%) = 0.00412297 (21.3083) -App time (%) = 0.0120728 (62.3946) -Other time (%) = 0.000961065 (4.96698) +Comm time (%) = 9.6777e-05 (2.17548) +Outpt time (%) = 0.000637529 (14.3312) +App time (%) = 0.00331502 (74.5193) +Other time (%) = 7.5967e-05 (1.70769) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 50 39543 0 0 0 3784 - 60 43899 0 0 0.0187 3706 -Loop time of 0.018713 on 1 procs + 50 39736 0 31 0 3298 + 60 43567 0 35 0.00507 3296 +Loop time of 0.0050729 on 1 procs -Solve time (%) = 0.00176001 (9.40526) +Solve time (%) = 0.000354098 (6.98019) Update time (%) = 0 (0) -Comm time (%) = 0.000314474 (1.68051) -Outpt time (%) = 0.00413895 (22.118) -App time (%) = 0.0116153 (62.0706) -Other time (%) = 0.000884295 (4.72556) +Comm time (%) = 0.000114818 (2.26336) +Outpt time (%) = 0.000893366 (17.6106) +App time (%) = 0.00362051 (71.3697) +Other time (%) = 9.0105e-05 (1.7762) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 60 43899 0 0 0 3706 - 70 48028 0 0 0.0179 3392 -Loop time of 0.0178769 on 1 procs + 60 43567 0 35 0 3296 + 70 47305 0 39 0.00417 3174 +Loop time of 0.00417405 on 1 procs -Solve time (%) = 0.00174618 (9.76781) +Solve time (%) = 0.00030627 (7.33747) Update time (%) = 0 (0) -Comm time (%) = 0.000296593 (1.65909) -Outpt time (%) = 0.00414801 (23.2032) -App time (%) = 0.0108221 (60.5367) -Other time (%) = 0.000864029 (4.83322) +Comm time (%) = 9.1156e-05 (2.18387) +Outpt time (%) = 0.000689193 (16.5114) +App time (%) = 0.00301511 (72.2347) +Other time (%) = 7.232e-05 (1.73261) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 70 48028 0 0 0 3392 - 80 51900 0 0 0.017 3208 -Loop time of 0.0169971 on 1 procs + 70 47305 0 39 0 3174 + 80 51214 0 43 0.00437 3252 +Loop time of 0.00437516 on 1 procs -Solve time (%) = 0.00157022 (9.23819) +Solve time (%) = 0.000332427 (7.59805) Update time (%) = 0 (0) -Comm time (%) = 0.000290394 (1.70849) -Outpt time (%) = 0.00416803 (24.522) -App time (%) = 0.0101995 (60.0076) -Other time (%) = 0.0007689 (4.52371) +Comm time (%) = 9.1593e-05 (2.09348) +Outpt time (%) = 0.00064481 (14.738) +App time (%) = 0.00323051 (73.8375) +Other time (%) = 7.5822e-05 (1.73301) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 80 51900 0 0 0 3208 - 90 55450 0 0 0.0159 3162 -Loop time of 0.0158761 on 1 procs + 80 51214 0 43 0 3252 + 90 54863 0 47 0.00417 3016 +Loop time of 0.00417621 on 1 procs -Solve time (%) = 0.0014894 (9.38143) +Solve time (%) = 0.000285188 (6.82887) Update time (%) = 0 (0) -Comm time (%) = 0.000301123 (1.89671) -Outpt time (%) = 0.00413799 (26.0644) -App time (%) = 0.00924802 (58.2514) -Other time (%) = 0.00069952 (4.40613) +Comm time (%) = 9.0115e-05 (2.15782) +Outpt time (%) = 0.000719767 (17.2349) +App time (%) = 0.00301373 (72.1642) +Other time (%) = 6.7413e-05 (1.61421) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 90 55450 0 0 0 3162 - 100 59009 0 0 0.0158 3038 -Loop time of 0.0158172 on 1 procs + 90 54863 0 47 0 3016 + 100 58060 0 51 0.00369 2766 +Loop time of 0.00369187 on 1 procs -Solve time (%) = 0.00142503 (9.00938) +Solve time (%) = 0.000253511 (6.86674) Update time (%) = 0 (0) -Comm time (%) = 0.000296831 (1.87664) -Outpt time (%) = 0.00412178 (26.0589) -App time (%) = 0.00923729 (58.4004) -Other time (%) = 0.000736237 (4.65467) +Comm time (%) = 8.878e-05 (2.40475) +Outpt time (%) = 0.000686238 (18.5878) +App time (%) = 0.00260318 (70.5111) +Other time (%) = 6.0163e-05 (1.62961) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 100 59009 0 0 0 3038 - 110 62454 0 0 0.0155 3066 -Loop time of 0.015537 on 1 procs + 100 58060 0 51 0 2766 + 110 61110 0 55 0.00349 2840 +Loop time of 0.00349695 on 1 procs -Solve time (%) = 0.00135612 (8.72834) +Solve time (%) = 0.000239587 (6.85131) Update time (%) = 0 (0) -Comm time (%) = 0.000293732 (1.89053) -Outpt time (%) = 0.00415182 (26.7221) -App time (%) = 0.00904965 (58.2457) -Other time (%) = 0.000685692 (4.41328) +Comm time (%) = 8.1517e-05 (2.33109) +Outpt time (%) = 0.000719507 (20.5753) +App time (%) = 0.0023994 (68.614) +Other time (%) = 5.6943e-05 (1.62836) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 110 62454 0 0 0 3066 - 120 65856 0 0 0.0152 2898 -Loop time of 0.0152211 on 1 procs + 110 61110 0 55 0 2840 + 120 64087 0 59 0.00325 2714 +Loop time of 0.00324861 on 1 procs -Solve time (%) = 0.00139046 (9.13505) +Solve time (%) = 0.000225271 (6.93437) Update time (%) = 0 (0) -Comm time (%) = 0.000291109 (1.91253) -Outpt time (%) = 0.0041492 (27.2595) -App time (%) = 0.00871038 (57.2257) -Other time (%) = 0.00067997 (4.46728) +Comm time (%) = 8.3445e-05 (2.56863) +Outpt time (%) = 0.000647543 (19.9329) +App time (%) = 0.00223748 (68.8748) +Other time (%) = 5.4877e-05 (1.68924) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 120 65856 0 0 0 2898 - 130 68856 0 0 0.0137 2798 -Loop time of 0.0137191 on 1 procs + 120 64087 0 59 0 2714 + 130 67004 0 63 0.00333 2664 +Loop time of 0.00333198 on 1 procs -Solve time (%) = 0.00130701 (9.52695) +Solve time (%) = 0.00022963 (6.89169) Update time (%) = 0 (0) -Comm time (%) = 0.000296831 (2.16364) -Outpt time (%) = 0.00412989 (30.1032) -App time (%) = 0.00742817 (54.1448) -Other time (%) = 0.000557184 (4.06138) +Comm time (%) = 9.0368e-05 (2.71214) +Outpt time (%) = 0.000650383 (19.5194) +App time (%) = 0.00230627 (69.2163) +Other time (%) = 5.5328e-05 (1.66051) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 130 68856 0 0 0 2798 - 140 71967 0 0 0.0141 2700 -Loop time of 0.0141542 on 1 procs + 130 67004 0 63 0 2664 + 140 69933 0 67 0.00324 2680 +Loop time of 0.00324401 on 1 procs -Solve time (%) = 0.00132799 (9.38232) +Solve time (%) = 0.000227399 (7.00982) Update time (%) = 0 (0) -Comm time (%) = 0.000284195 (2.00785) -Outpt time (%) = 0.00414681 (29.2974) -App time (%) = 0.00777125 (54.9042) -Other time (%) = 0.000623941 (4.40817) +Comm time (%) = 8.818e-05 (2.71824) +Outpt time (%) = 0.000638812 (19.6921) +App time (%) = 0.00223398 (68.8649) +Other time (%) = 5.5635e-05 (1.71501) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 140 71967 0 0 0 2700 - 150 74773 0 0 0.0132 2644 -Loop time of 0.0131881 on 1 procs + 140 69933 0 67 0 2680 + 150 72830 0 71 0.00314 2664 +Loop time of 0.0031476 on 1 procs -Solve time (%) = 0.00111961 (8.48956) +Solve time (%) = 0.000213509 (6.78324) Update time (%) = 0 (0) -Comm time (%) = 0.000277758 (2.10612) -Outpt time (%) = 0.00413394 (31.3459) -App time (%) = 0.00711513 (53.951) -Other time (%) = 0.000541687 (4.10738) +Comm time (%) = 8.6263e-05 (2.7406) +Outpt time (%) = 0.000676177 (21.4823) +App time (%) = 0.00211915 (67.326) +Other time (%) = 5.2495e-05 (1.66778) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 150 74773 0 0 0 2644 - 160 77662 0 0 0.0134 2616 -Loop time of 0.0133891 on 1 procs + 150 72830 0 71 0 2664 + 160 75877 0 75 0.00386 2640 +Loop time of 0.00386614 on 1 procs -Solve time (%) = 0.00116301 (8.68621) +Solve time (%) = 0.000262699 (6.79487) Update time (%) = 0 (0) -Comm time (%) = 0.00027895 (2.08341) -Outpt time (%) = 0.00415397 (31.025) -App time (%) = 0.00725079 (54.1544) -Other time (%) = 0.000542402 (4.05107) +Comm time (%) = 0.000115859 (2.99676) +Outpt time (%) = 0.000745615 (19.2858) +App time (%) = 0.00267785 (69.2643) +Other time (%) = 6.4111e-05 (1.65827) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 160 77662 0 0 0 2616 - 170 80475 0 0 0.0131 2538 -Loop time of 0.0130939 on 1 procs + 160 75877 0 75 0 2640 + 170 78733 0 79 0.00555 2486 +Loop time of 0.0055484 on 1 procs -Solve time (%) = 0.00108457 (8.28296) +Solve time (%) = 0.000407211 (7.33925) Update time (%) = 0 (0) -Comm time (%) = 0.000279665 (2.13583) -Outpt time (%) = 0.00412798 (31.5259) -App time (%) = 0.00700951 (53.5324) -Other time (%) = 0.000592232 (4.52294) +Comm time (%) = 0.000168943 (3.04489) +Outpt time (%) = 0.000823976 (14.8507) +App time (%) = 0.00404893 (72.9746) +Other time (%) = 9.9346e-05 (1.79053) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 170 80475 0 0 0 2538 - 180 83407 0 0 0.0136 2660 -Loop time of 0.0136199 on 1 procs + 170 78733 0 79 0 2486 + 180 81400 0 83 0.00291 2396 +Loop time of 0.00291697 on 1 procs -Solve time (%) = 0.00117278 (8.61079) +Solve time (%) = 0.000197105 (6.75718) Update time (%) = 0 (0) -Comm time (%) = 0.000262737 (1.92907) -Outpt time (%) = 0.00413108 (30.3312) -App time (%) = 0.0074532 (54.7229) -Other time (%) = 0.0006001 (4.40605) +Comm time (%) = 8.6733e-05 (2.97339) +Outpt time (%) = 0.000641861 (22.0044) +App time (%) = 0.00194335 (66.6221) +Other time (%) = 4.7923e-05 (1.6429) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 180 83407 0 0 0 2660 - 190 86407 0 0 0.0138 2656 -Loop time of 0.013859 on 1 procs + 180 81400 0 83 0 2396 + 190 84097 0 86 0.00291 2418 +Loop time of 0.00290961 on 1 procs -Solve time (%) = 0.00119066 (8.59124) +Solve time (%) = 0.000198685 (6.82859) Update time (%) = 0 (0) -Comm time (%) = 0.000247717 (1.7874) -Outpt time (%) = 0.00414801 (29.93) -App time (%) = 0.00767326 (55.3665) -Other time (%) = 0.000599384 (4.32486) +Comm time (%) = 6.5496e-05 (2.25103) +Outpt time (%) = 0.000671627 (23.0831) +App time (%) = 0.00192582 (66.1883) +Other time (%) = 4.7978e-05 (1.64895) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 190 86407 0 0 0 2656 - 200 88961 0 0 0.0124 2374 -Loop time of 0.0124531 on 1 procs + 190 84097 0 86 0 2418 + 200 86656 0 90 0.00332 2442 +Loop time of 0.00332468 on 1 procs -Solve time (%) = 0.00107932 (8.6671) +Solve time (%) = 0.000220838 (6.64238) Update time (%) = 0 (0) -Comm time (%) = 0.000233412 (1.87433) -Outpt time (%) = 0.00414777 (33.3072) -App time (%) = 0.00648117 (52.0447) -Other time (%) = 0.000511408 (4.10668) +Comm time (%) = 9.3912e-05 (2.82469) +Outpt time (%) = 0.000744786 (22.4017) +App time (%) = 0.00221113 (66.5064) +Other time (%) = 5.402e-05 (1.62482) diff --git a/examples/COUPLE/lammps_spparks/log.spparks.4 b/examples/COUPLE/lammps_spparks/log.spparks.4 index e245935e3a..9316d4dce7 100644 --- a/examples/COUPLE/lammps_spparks/log.spparks.4 +++ b/examples/COUPLE/lammps_spparks/log.spparks.4 @@ -1,4 +1,4 @@ -SPPARKS (26 Aug 2010) +SPPARKS (19 Sept 2022) # SPPARKS input for coupling MD/MC seed 56789 @@ -28,244 +28,246 @@ diag_style energy temperature 1.0 stats 10.0 -dump 1 10.0 dump.mc +dump 1 text 10.0 dump.mc id site x y run 10Setting up run ... +Running with 32-bit site IDs +Memory usage per processor = 2.375 Mbytes Time Naccept Nreject Nsweeps CPU Energy 0 0 0 0 0 19766 - 10 18695 0 0 0.024 5696 -Loop time of 0.0240365 on 4 procs + 10 18709 0 14 0.00995 5410 +Loop time of 0.00996147 on 4 procs -Solve time (%) = 0.0017997 (7.48737) +Solve time (%) = 0.000401817 (4.03371) Update time (%) = 0 (0) -Comm time (%) = 0.00263286 (10.9536) -Outpt time (%) = 0.00416493 (17.3275) -App time (%) = 0.0137114 (57.044) -Other time (%) = 0.00172764 (7.18756) +Comm time (%) = 0.00184758 (18.5473) +Outpt time (%) = 0.000835493 (8.38724) +App time (%) = 0.00643178 (64.5665) +Other time (%) = 0.000444804 (4.46524) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 10 18695 0 0 0 5696 - 20 25730 0 0 0.0114 4806 -Loop time of 0.0113776 on 4 procs + 10 18709 0 14 0 5410 + 20 25405 0 20 0.00348 4414 +Loop time of 0.00348928 on 4 procs -Solve time (%) = 0.000647247 (5.68877) +Solve time (%) = 0.000145149 (4.15985) Update time (%) = 0 (0) -Comm time (%) = 0.0013088 (11.5033) -Outpt time (%) = 0.00417346 (36.6812) -App time (%) = 0.0045594 (40.0733) -Other time (%) = 0.000688732 (6.05338) +Comm time (%) = 0.000562263 (16.114) +Outpt time (%) = 0.0007944 (22.7669) +App time (%) = 0.00176801 (50.6697) +Other time (%) = 0.000219463 (6.28963) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 20 25730 0 0 0 4806 - 30 31377 0 0 0.00985 4308 -Loop time of 0.00987101 on 4 procs + 20 25405 0 20 0 4414 + 30 30724 0 25 0.00314 4092 +Loop time of 0.00314216 on 4 procs -Solve time (%) = 0.000525832 (5.32704) +Solve time (%) = 0.000123228 (3.92176) Update time (%) = 0 (0) -Comm time (%) = 0.0012235 (12.3949) -Outpt time (%) = 0.00415748 (42.1181) -App time (%) = 0.00343758 (34.825) -Other time (%) = 0.000526607 (5.33489) +Comm time (%) = 0.000561445 (17.8681) +Outpt time (%) = 0.00079681 (25.3586) +App time (%) = 0.00146373 (46.5835) +Other time (%) = 0.000196952 (6.26804) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 30 31377 0 0 0 4308 - 40 36311 0 0 0.0092 3840 -Loop time of 0.00922179 on 4 procs + 30 30724 0 25 0 4092 + 40 35289 0 30 0.00256 3496 +Loop time of 0.0025659 on 4 procs -Solve time (%) = 0.000474155 (5.14168) +Solve time (%) = 9.47535e-05 (3.6928) Update time (%) = 0 (0) -Comm time (%) = 0.00114667 (12.4344) -Outpt time (%) = 0.00414455 (44.943) -App time (%) = 0.00293165 (31.7905) -Other time (%) = 0.000524759 (5.69043) +Comm time (%) = 0.000508415 (19.8143) +Outpt time (%) = 0.000788757 (30.74) +App time (%) = 0.00106383 (41.4604) +Other time (%) = 0.000110143 (4.29259) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 40 36311 0 0 0 3840 - 50 40886 0 0 0.00891 3534 -Loop time of 0.0089252 on 4 procs + 40 35289 0 30 0 3496 + 50 39511 0 35 0.00252 3294 +Loop time of 0.00252512 on 4 procs -Solve time (%) = 0.000433862 (4.86109) +Solve time (%) = 8.7092e-05 (3.44903) Update time (%) = 0 (0) -Comm time (%) = 0.00113171 (12.68) -Outpt time (%) = 0.00413698 (46.3517) -App time (%) = 0.00268257 (30.0561) -Other time (%) = 0.000540078 (6.05116) +Comm time (%) = 0.000631729 (25.0178) +Outpt time (%) = 0.000780138 (30.8952) +App time (%) = 0.000963016 (38.1375) +Other time (%) = 6.31405e-05 (2.5005) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 50 40886 0 0 0 3534 - 60 44888 0 0 0.00831 3306 -Loop time of 0.00833625 on 4 procs + 50 39511 0 35 0 3294 + 60 43241 0 40 0.00254 3158 +Loop time of 0.00254794 on 4 procs -Solve time (%) = 0.000383437 (4.59963) +Solve time (%) = 8.5528e-05 (3.35675) Update time (%) = 0 (0) -Comm time (%) = 0.00106108 (12.7285) -Outpt time (%) = 0.00413227 (49.5699) -App time (%) = 0.00232393 (27.8774) -Other time (%) = 0.000435531 (5.22455) +Comm time (%) = 0.000598337 (23.4831) +Outpt time (%) = 0.000777931 (30.5317) +App time (%) = 0.000940118 (36.8971) +Other time (%) = 0.00014603 (5.73128) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 60 44888 0 0 0 3306 - 70 48583 0 0 0.00806 3078 -Loop time of 0.0080772 on 4 procs + 60 43241 0 40 0 3158 + 70 46797 0 44 0.00248 3060 +Loop time of 0.00248266 on 4 procs -Solve time (%) = 0.000353277 (4.37375) +Solve time (%) = 8.14515e-05 (3.28081) Update time (%) = 0 (0) -Comm time (%) = 0.00102895 (12.739) -Outpt time (%) = 0.0041061 (50.8357) -App time (%) = 0.00213838 (26.4742) -Other time (%) = 0.000450492 (5.57732) +Comm time (%) = 0.000482648 (19.4407) +Outpt time (%) = 0.000991271 (39.9277) +App time (%) = 0.00085854 (34.5814) +Other time (%) = 6.87532e-05 (2.76933) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 70 48583 0 0 0 3078 - 80 52044 0 0 0.00786 2998 -Loop time of 0.00788343 on 4 procs + 70 46797 0 44 0 3060 + 80 50183 0 48 0.0024 3102 +Loop time of 0.00240397 on 4 procs -Solve time (%) = 0.000333607 (4.23175) +Solve time (%) = 8.22802e-05 (3.42268) Update time (%) = 0 (0) -Comm time (%) = 0.00101435 (12.8669) -Outpt time (%) = 0.00420028 (53.2799) -App time (%) = 0.00198931 (25.234) -Other time (%) = 0.000345886 (4.3875) +Comm time (%) = 0.000494873 (20.5856) +Outpt time (%) = 0.00085299 (35.4825) +App time (%) = 0.000883469 (36.7504) +Other time (%) = 9.03613e-05 (3.75883) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 80 52044 0 0 0 2998 - 90 55352 0 0 0.0083 3026 -Loop time of 0.00831437 on 4 procs + 80 50183 0 48 0 3102 + 90 53732 0 52 0.00272 3028 +Loop time of 0.00272017 on 4 procs -Solve time (%) = 0.00031358 (3.77154) +Solve time (%) = 9.94713e-05 (3.6568) Update time (%) = 0 (0) -Comm time (%) = 0.00111783 (13.4445) -Outpt time (%) = 0.00467652 (56.2462) -App time (%) = 0.00188529 (22.6751) -Other time (%) = 0.00032115 (3.86259) +Comm time (%) = 0.000613542 (22.5553) +Outpt time (%) = 0.000800183 (29.4166) +App time (%) = 0.00108281 (39.8067) +Other time (%) = 0.000124164 (4.56456) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 90 55352 0 0 0 3026 - 100 58494 0 0 0.00733 2742 -Loop time of 0.00735307 on 4 procs + 90 53732 0 52 0 3028 + 100 57112 0 56 0.0023 2942 +Loop time of 0.00230787 on 4 procs -Solve time (%) = 0.000297189 (4.0417) +Solve time (%) = 7.58975e-05 (3.28864) Update time (%) = 0 (0) -Comm time (%) = 0.000801027 (10.8938) -Outpt time (%) = 0.00418043 (56.8529) -App time (%) = 0.00179577 (24.422) -Other time (%) = 0.000278652 (3.7896) +Comm time (%) = 0.000502726 (21.7831) +Outpt time (%) = 0.000796114 (34.4956) +App time (%) = 0.000828819 (35.9127) +Other time (%) = 0.000104316 (4.51999) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 100 58494 0 0 0 2742 - 110 61498 0 0 0.00732 2636 -Loop time of 0.00733691 on 4 procs + 100 57112 0 56 0 2942 + 110 60445 0 60 0.00192 2850 +Loop time of 0.00192261 on 4 procs -Solve time (%) = 0.000282168 (3.84587) +Solve time (%) = 6.89883e-05 (3.58826) Update time (%) = 0 (0) -Comm time (%) = 0.000877678 (11.9625) -Outpt time (%) = 0.00414526 (56.4987) -App time (%) = 0.00174332 (23.7609) -Other time (%) = 0.000288486 (3.93199) +Comm time (%) = 0.000257782 (13.4079) +Outpt time (%) = 0.000791242 (41.1545) +App time (%) = 0.000735212 (38.2403) +Other time (%) = 6.9388e-05 (3.60905) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 110 61498 0 0 0 2636 - 120 64343 0 0 0.00719 2518 -Loop time of 0.00721735 on 4 procs + 110 60445 0 60 0 2850 + 120 63603 0 64 0.00193 2866 +Loop time of 0.00193198 on 4 procs -Solve time (%) = 0.000270605 (3.74937) +Solve time (%) = 6.44032e-05 (3.33354) Update time (%) = 0 (0) -Comm time (%) = 0.00078702 (10.9046) -Outpt time (%) = 0.00416625 (57.7254) -App time (%) = 0.00162369 (22.497) -Other time (%) = 0.000369787 (5.12359) +Comm time (%) = 0.00027428 (14.1969) +Outpt time (%) = 0.000812462 (42.0534) +App time (%) = 0.000682923 (35.3484) +Other time (%) = 9.79088e-05 (5.0678) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 120 64343 0 0 0 2518 - 130 66901 0 0 0.00709 2480 -Loop time of 0.00710845 on 4 procs + 120 63603 0 64 0 2866 + 130 66749 0 68 0.0022 2710 +Loop time of 0.00220226 on 4 procs -Solve time (%) = 0.000247002 (3.47476) +Solve time (%) = 8.013e-05 (3.63854) Update time (%) = 0 (0) -Comm time (%) = 0.00100386 (14.1221) -Outpt time (%) = 0.00416774 (58.6307) -App time (%) = 0.00143349 (20.166) -Other time (%) = 0.00025636 (3.60641) +Comm time (%) = 0.000362387 (16.4552) +Outpt time (%) = 0.000819649 (37.2186) +App time (%) = 0.000844146 (38.3309) +Other time (%) = 9.59462e-05 (4.35672) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 130 66901 0 0 0 2480 - 140 69617 0 0 0.00723 2462 -Loop time of 0.00725645 on 4 procs + 130 66749 0 68 0 2710 + 140 69868 0 72 0.00276 2822 +Loop time of 0.00276561 on 4 procs -Solve time (%) = 0.000262678 (3.61992) +Solve time (%) = 8.8444e-05 (3.19799) Update time (%) = 0 (0) -Comm time (%) = 0.000848353 (11.691) -Outpt time (%) = 0.00418752 (57.7076) -App time (%) = 0.00152171 (20.9704) -Other time (%) = 0.000436187 (6.01102) +Comm time (%) = 0.000566006 (20.4659) +Outpt time (%) = 0.00100224 (36.2395) +App time (%) = 0.000938724 (33.9427) +Other time (%) = 0.000170192 (6.15388) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 140 69617 0 0 0 2462 - 150 72516 0 0 0.0077 2368 -Loop time of 0.00771403 on 4 procs + 140 69868 0 72 0 2822 + 150 72809 0 77 0.00203 2530 +Loop time of 0.00203296 on 4 procs -Solve time (%) = 0.000279188 (3.61922) +Solve time (%) = 6.10922e-05 (3.00508) Update time (%) = 0 (0) -Comm time (%) = 0.00115103 (14.9212) -Outpt time (%) = 0.00420797 (54.5495) -App time (%) = 0.00164241 (21.2911) -Other time (%) = 0.000433445 (5.61892) +Comm time (%) = 0.000430907 (21.196) +Outpt time (%) = 0.000773949 (38.07) +App time (%) = 0.000649508 (31.9488) +Other time (%) = 0.000117508 (5.78011) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 150 72516 0 0 0 2368 - 160 75201 0 0 0.00745 2384 -Loop time of 0.00747746 on 4 procs + 150 72809 0 77 0 2530 + 160 75490 0 82 0.00243 2560 +Loop time of 0.00243939 on 4 procs -Solve time (%) = 0.00026089 (3.48901) +Solve time (%) = 7.29237e-05 (2.98943) Update time (%) = 0 (0) -Comm time (%) = 0.00115579 (15.457) -Outpt time (%) = 0.00416714 (55.7293) -App time (%) = 0.0015164 (20.2796) -Other time (%) = 0.000377238 (5.045) +Comm time (%) = 0.000533877 (21.8857) +Outpt time (%) = 0.000900521 (36.9159) +App time (%) = 0.000753532 (30.8902) +Other time (%) = 0.000178534 (7.31879) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 160 75201 0 0 0 2384 - 170 77794 0 0 0.00709 2286 -Loop time of 0.00710869 on 4 procs + 160 75490 0 82 0 2560 + 170 78382 0 86 0.00203 2424 +Loop time of 0.00203432 on 4 procs -Solve time (%) = 0.000261724 (3.68175) +Solve time (%) = 6.05745e-05 (2.97762) Update time (%) = 0 (0) -Comm time (%) = 0.000879705 (12.3751) -Outpt time (%) = 0.00419676 (59.0371) -App time (%) = 0.00145274 (20.4362) -Other time (%) = 0.000317752 (4.46992) +Comm time (%) = 0.000357404 (17.5687) +Outpt time (%) = 0.000830967 (40.8473) +App time (%) = 0.000642883 (31.6018) +Other time (%) = 0.000142495 (7.00454) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 170 77794 0 0 0 2286 - 180 80320 0 0 0.00723 2186 -Loop time of 0.00725418 on 4 procs + 170 78382 0 86 0 2424 + 180 81046 0 90 0.00266 2450 +Loop time of 0.00266286 on 4 procs -Solve time (%) = 0.000241041 (3.32279) +Solve time (%) = 7.05732e-05 (2.65028) Update time (%) = 0 (0) -Comm time (%) = 0.00100464 (13.8491) -Outpt time (%) = 0.00413877 (57.0535) -App time (%) = 0.00144053 (19.8579) -Other time (%) = 0.000429213 (5.91677) +Comm time (%) = 0.000638214 (23.9672) +Outpt time (%) = 0.00102986 (38.6749) +App time (%) = 0.000760398 (28.5557) +Other time (%) = 0.000163817 (6.15191) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 180 80320 0 0 0 2186 - 190 82621 0 0 0.00686 2204 -Loop time of 0.00687295 on 4 procs + 180 81046 0 90 0 2450 + 190 83562 0 94 0.00216 2402 +Loop time of 0.0021675 on 4 procs -Solve time (%) = 0.000222385 (3.23565) +Solve time (%) = 6.2358e-05 (2.87696) Update time (%) = 0 (0) -Comm time (%) = 0.000860512 (12.5203) -Outpt time (%) = 0.00418121 (60.8357) -App time (%) = 0.00126499 (18.4053) -Other time (%) = 0.000343859 (5.00308) +Comm time (%) = 0.000536287 (24.7422) +Outpt time (%) = 0.000802317 (37.0158) +App time (%) = 0.000649124 (29.9481) +Other time (%) = 0.000117412 (5.41694) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 190 82621 0 0 0 2204 - 200 84907 0 0 0.00681 2276 -Loop time of 0.0068413 on 4 procs + 190 83562 0 94 0 2402 + 200 86036 0 98 0.0021 2306 +Loop time of 0.00210625 on 4 procs -Solve time (%) = 0.000233412 (3.4118) +Solve time (%) = 5.94018e-05 (2.82026) Update time (%) = 0 (0) -Comm time (%) = 0.000758171 (11.0823) -Outpt time (%) = 0.00421125 (61.5562) -App time (%) = 0.00125164 (18.2953) -Other time (%) = 0.000386834 (5.65439) +Comm time (%) = 0.000492842 (23.399) +Outpt time (%) = 0.000817012 (38.7899) +App time (%) = 0.000597335 (28.3601) +Other time (%) = 0.00013966 (6.63072) diff --git a/examples/COUPLE/lammps_spparks/spkpath.h b/examples/COUPLE/lammps_spparks/spkpath.h index 2c1d959829..1e13273451 100644 --- a/examples/COUPLE/lammps_spparks/spkpath.h +++ b/examples/COUPLE/lammps_spparks/spkpath.h @@ -1 +1,3 @@ -#define SPKPATH /home/sjplimp/spparks +// path to your SPPARKS home directory + +#define SPKPATH /home/sjplimp/spparks/git diff --git a/examples/COUPLE/library/Makefile.g++ b/examples/COUPLE/library/Makefile.mpi similarity index 100% rename from examples/COUPLE/library/Makefile.g++ rename to examples/COUPLE/library/Makefile.mpi diff --git a/examples/COUPLE/library/README b/examples/COUPLE/library/README index 6bf0e6e6e4..aa94eed8aa 100644 --- a/examples/COUPLE/library/README +++ b/examples/COUPLE/library/README @@ -6,7 +6,7 @@ SPPARKS applications in 2 sister directories. The library dir has a Makefile (which you may need to edit for your box). If you type -g++ -f Makefile.g++ +make -f Makefile.mpi you should create libcouple.a, which the other coupled applications link to. diff --git a/examples/COUPLE/library/error.cpp b/examples/COUPLE/library/errorlib.cpp similarity index 83% rename from examples/COUPLE/library/error.cpp rename to examples/COUPLE/library/errorlib.cpp index b7a59b8c72..403eaaed38 100644 --- a/examples/COUPLE/library/error.cpp +++ b/examples/COUPLE/library/errorlib.cpp @@ -1,11 +1,11 @@ #include #include #include -#include "error.h" +#include "errorlib.h" /* ---------------------------------------------------------------------- */ -Error::Error(MPI_Comm caller) +ErrorLib::ErrorLib(MPI_Comm caller) { comm = caller; MPI_Comm_rank(comm,&me); @@ -15,7 +15,7 @@ Error::Error(MPI_Comm caller) called by all procs ------------------------------------------------------------------------- */ -void Error::all(const char *str) +void ErrorLib::all(const char *str) { if (me == 0) printf("ERROR: %s\n",str); MPI_Finalize(); @@ -26,7 +26,7 @@ void Error::all(const char *str) called by one proc ------------------------------------------------------------------------- */ -void Error::one(const char *str) +void ErrorLib::one(const char *str) { printf("ERROR on proc %d: %s\n",me,str); MPI_Abort(comm,1); @@ -36,7 +36,7 @@ void Error::one(const char *str) called by one proc ------------------------------------------------------------------------- */ -void Error::warning(const char *str) +void ErrorLib::warning(const char *str) { printf("WARNING: %s\n",str); } diff --git a/examples/COUPLE/library/error.h b/examples/COUPLE/library/errorlib.h similarity index 67% rename from examples/COUPLE/library/error.h rename to examples/COUPLE/library/errorlib.h index 517ed2fb76..e3261dcd0d 100644 --- a/examples/COUPLE/library/error.h +++ b/examples/COUPLE/library/errorlib.h @@ -1,11 +1,11 @@ -#ifndef ERROR_H -#define ERROR_H +#ifndef ERRORLIB_H +#define ERRORLIB_H #include -class Error { +class ErrorLib { public: - Error(MPI_Comm); + ErrorLib(MPI_Comm); void all(const char *); void one(const char *); diff --git a/examples/COUPLE/library/files.cpp b/examples/COUPLE/library/files.cpp index d4d707a6c9..c11ba4d0de 100644 --- a/examples/COUPLE/library/files.cpp +++ b/examples/COUPLE/library/files.cpp @@ -29,7 +29,7 @@ void replace(char *file, char *header, int n, char **lines) /* ---------------------------------------------------------------------- */ -char **extract(char *file, char *header, int n, char **lines) +void extract(char *file, char *header, int n, char **lines) { FILE *fp = fopen(file,"r"); diff --git a/examples/COUPLE/library/files.h b/examples/COUPLE/library/files.h index c82ae70dc0..ad60a60d7b 100644 --- a/examples/COUPLE/library/files.h +++ b/examples/COUPLE/library/files.h @@ -1,5 +1,5 @@ #ifndef FILES_H #define FILES_H void replace(char *, char *, int, char **); -char **extract(char *, char *, int, char **); +void extract(char *, char *, int, char **); #endif diff --git a/examples/COUPLE/library/irregular.cpp b/examples/COUPLE/library/irregular.cpp index 654b76498e..408a568c05 100644 --- a/examples/COUPLE/library/irregular.cpp +++ b/examples/COUPLE/library/irregular.cpp @@ -2,8 +2,8 @@ #include #include #include "irregular.h" -#include "memory.h" -#include "error.h" +#include "memorylib.h" +#include "errorlib.h" #define MAX(A,B) ((A) > (B)) ? (A) : (B) @@ -18,8 +18,8 @@ Irregular::Irregular(MPI_Comm caller) MPI_Comm_rank(comm,&me); MPI_Comm_size(comm,&nprocs); - memory = new Memory(comm); - error = new Error(comm); + memory = new MemoryLib(comm); + error = new ErrorLib(comm); init(); diff --git a/examples/COUPLE/library/irregular.h b/examples/COUPLE/library/irregular.h index 13c4896b27..41b6eaecab 100644 --- a/examples/COUPLE/library/irregular.h +++ b/examples/COUPLE/library/irregular.h @@ -46,8 +46,8 @@ class Irregular { MPI_Status *status; // MPI statuses for Waitall MPI_Comm comm; // MPI communicator for all communication - class Memory *memory; - class Error *error; + class MemoryLib *memory; + class ErrorLib *error; void exchange_same(char *, char *); void exchange_varying(char *, char *); diff --git a/examples/COUPLE/library/lammps_data_write.cpp b/examples/COUPLE/library/lammps_data_write.cpp index 9d1039ff47..371d5ecb26 100644 --- a/examples/COUPLE/library/lammps_data_write.cpp +++ b/examples/COUPLE/library/lammps_data_write.cpp @@ -2,8 +2,8 @@ #include #include #include "lammps_data_write.h" -#include "memory.h" -#include "error.h" +#include "memorylib.h" +#include "errorlib.h" #define DELTA 4; diff --git a/examples/COUPLE/library/many2many.cpp b/examples/COUPLE/library/many2many.cpp index cbf5da8e6e..86f34ed3da 100644 --- a/examples/COUPLE/library/many2many.cpp +++ b/examples/COUPLE/library/many2many.cpp @@ -3,8 +3,8 @@ #include #include "many2many.h" #include "irregular.h" -#include "memory.h" -#include "error.h" +#include "memorylib.h" +#include "errorlib.h" #include @@ -18,8 +18,8 @@ Many2Many::Many2Many(MPI_Comm caller) MPI_Comm_rank(comm,&me); MPI_Comm_size(comm,&nprocs); - memory = new Memory(comm); - error = new Error(comm); + memory = new MemoryLib(comm); + error = new ErrorLib(comm); src_own = dest_own = NULL; src_off = dest_off = NULL; diff --git a/examples/COUPLE/library/many2many.h b/examples/COUPLE/library/many2many.h index d372dc82bb..c209eaf045 100644 --- a/examples/COUPLE/library/many2many.h +++ b/examples/COUPLE/library/many2many.h @@ -15,8 +15,8 @@ class Many2Many { protected: int me,nprocs; MPI_Comm comm; - class Memory *memory; - class Error *error; + class MemoryLib *memory; + class ErrorLib *error; int nown; // # of IDs common to src and dest int nsrc_off,ndest_off; // # of off-processor IDs diff --git a/examples/COUPLE/library/many2one.cpp b/examples/COUPLE/library/many2one.cpp index ba227bf471..e86c50d756 100644 --- a/examples/COUPLE/library/many2one.cpp +++ b/examples/COUPLE/library/many2one.cpp @@ -2,7 +2,7 @@ #include #include #include "many2one.h" -#include "memory.h" +#include "memorylib.h" /* ---------------------------------------------------------------------- */ @@ -12,7 +12,7 @@ Many2One::Many2One(MPI_Comm caller_comm) MPI_Comm_rank(comm,&me); MPI_Comm_size(comm,&nprocs); - memory = new Memory(comm); + memory = new MemoryLib(comm); if (me == 0) { counts = new int[nprocs]; diff --git a/examples/COUPLE/library/many2one.h b/examples/COUPLE/library/many2one.h index 36642b38ad..b881d7bdbd 100644 --- a/examples/COUPLE/library/many2one.h +++ b/examples/COUPLE/library/many2one.h @@ -14,7 +14,7 @@ class Many2One { protected: int me,nprocs; MPI_Comm comm; - class Memory *memory; + class MemoryLib *memory; int nsrc,nall; int *counts,*multicounts; diff --git a/examples/COUPLE/library/memory.cpp b/examples/COUPLE/library/memorylib.cpp similarity index 84% rename from examples/COUPLE/library/memory.cpp rename to examples/COUPLE/library/memorylib.cpp index 98ef8bafc0..0217c184dd 100644 --- a/examples/COUPLE/library/memory.cpp +++ b/examples/COUPLE/library/memorylib.cpp @@ -1,19 +1,19 @@ #include #include #include -#include "memory.h" -#include "error.h" +#include "memorylib.h" +#include "errorlib.h" /* ---------------------------------------------------------------------- */ -Memory::Memory(MPI_Comm comm) +MemoryLib::MemoryLib(MPI_Comm comm) { - error = new Error(comm); + error = new ErrorLib(comm); } /* ---------------------------------------------------------------------- */ -Memory::~Memory() +MemoryLib::~MemoryLib() { delete error; } @@ -22,7 +22,7 @@ Memory::~Memory() safe malloc ------------------------------------------------------------------------- */ -void *Memory::smalloc(int n, const char *name) +void *MemoryLib::smalloc(int n, const char *name) { if (n == 0) return NULL; void *ptr = malloc(n); @@ -38,7 +38,7 @@ void *Memory::smalloc(int n, const char *name) safe free ------------------------------------------------------------------------- */ -void Memory::sfree(void *ptr) +void MemoryLib::sfree(void *ptr) { if (ptr == NULL) return; free(ptr); @@ -48,7 +48,7 @@ void Memory::sfree(void *ptr) safe realloc ------------------------------------------------------------------------- */ -void *Memory::srealloc(void *ptr, int n, const char *name) +void *MemoryLib::srealloc(void *ptr, int n, const char *name) { if (n == 0) { sfree(ptr); @@ -68,7 +68,7 @@ void *Memory::srealloc(void *ptr, int n, const char *name) create a 2d double array ------------------------------------------------------------------------- */ -double **Memory::create_2d_double_array(int n1, int n2, const char *name) +double **MemoryLib::create_2d_double_array(int n1, int n2, const char *name) { double *data = (double *) smalloc(n1*n2*sizeof(double),name); @@ -89,7 +89,7 @@ double **Memory::create_2d_double_array(int n1, int n2, const char *name) if either dim is 0, return NULL ------------------------------------------------------------------------- */ -double **Memory::grow_2d_double_array(double **array, +double **MemoryLib::grow_2d_double_array(double **array, int n1, int n2, const char *name) { @@ -111,7 +111,7 @@ double **Memory::grow_2d_double_array(double **array, free a 2d double array ------------------------------------------------------------------------- */ -void Memory::destroy_2d_double_array(double **array) +void MemoryLib::destroy_2d_double_array(double **array) { if (array == NULL) return; diff --git a/examples/COUPLE/library/memory.h b/examples/COUPLE/library/memorylib.h similarity index 72% rename from examples/COUPLE/library/memory.h rename to examples/COUPLE/library/memorylib.h index 31ce31bd17..e72d8db67d 100644 --- a/examples/COUPLE/library/memory.h +++ b/examples/COUPLE/library/memorylib.h @@ -1,12 +1,12 @@ -#ifndef MEMORY_H -#define MEMORY_H +#ifndef MEMORY_LIB_H +#define MEMORY_LIB_H #include -class Memory { +class MemoryLib { public: - Memory(MPI_Comm); - ~Memory(); + MemoryLib(MPI_Comm); + ~MemoryLib(); void *smalloc(int n, const char *); void sfree(void *); @@ -17,7 +17,7 @@ class Memory { void destroy_2d_double_array(double **); private: - class Error *error; + class ErrorLib *error; }; #endif diff --git a/examples/COUPLE/library/one2many.cpp b/examples/COUPLE/library/one2many.cpp index aa4a03720a..4e98a5d621 100644 --- a/examples/COUPLE/library/one2many.cpp +++ b/examples/COUPLE/library/one2many.cpp @@ -1,7 +1,7 @@ #include #include #include "one2many.h" -#include "memory.h" +#include "memorylib.h" #include @@ -13,7 +13,7 @@ One2Many::One2Many(MPI_Comm caller_comm) MPI_Comm_rank(comm,&me); MPI_Comm_size(comm,&nprocs); - memory = new Memory(comm); + memory = new MemoryLib(comm); hash = new std::map(); } diff --git a/examples/COUPLE/library/one2many.h b/examples/COUPLE/library/one2many.h index a854d78344..b7062946c6 100644 --- a/examples/COUPLE/library/one2many.h +++ b/examples/COUPLE/library/one2many.h @@ -16,7 +16,7 @@ class One2Many { protected: int me,nprocs; MPI_Comm comm; - class Memory *memory; + class MemoryLib *memory; std::map *hash; int nsrc; }; diff --git a/examples/COUPLE/library/send2one.cpp b/examples/COUPLE/library/send2one.cpp index d35cf19a4e..529416097f 100644 --- a/examples/COUPLE/library/send2one.cpp +++ b/examples/COUPLE/library/send2one.cpp @@ -2,8 +2,8 @@ #include #include #include "send2one.h" -#include "memory.h" -#include "error.h" +#include "memorylib.h" +#include "errorlib.h" /* ---------------------------------------------------------------------- */ @@ -13,8 +13,8 @@ Send2One::Send2One(MPI_Comm caller_comm) MPI_Comm_rank(comm,&me); MPI_Comm_size(comm,&nprocs); - memory = new Memory(comm); - error = new Error(comm); + memory = new MemoryLib(comm); + error = new ErrorLib(comm); buf = NULL; maxbuf = 0; diff --git a/examples/COUPLE/library/send2one.h b/examples/COUPLE/library/send2one.h index 78af625938..24aca7ef8c 100644 --- a/examples/COUPLE/library/send2one.h +++ b/examples/COUPLE/library/send2one.h @@ -13,8 +13,8 @@ class Send2One { protected: int me,nprocs; MPI_Comm comm; - class Memory *memory; - class Error *error; + class MemoryLib *memory; + class ErrorLib *error; int maxbuf; char *buf; diff --git a/examples/PACKAGES/dpd-meso/edpd/in.edpd b/examples/PACKAGES/dpd-meso/edpd/in.edpd index af1a79d73d..bea1beac73 100644 --- a/examples/PACKAGES/dpd-meso/edpd/in.edpd +++ b/examples/PACKAGES/dpd-meso/edpd/in.edpd @@ -11,13 +11,14 @@ ### temperature-dependent properties". J. Comput. Phys., ### ### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### ######################################################################## -units lj -dimension 3 -boundary p p p -neighbor 0.2 bin +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin neigh_modify every 1 delay 0 check yes -atom_style edpd +atom_style edpd +comm_modify vel yes region edpd block -10 10 -10 10 -5 5 units box create_box 1 edpd diff --git a/examples/PACKAGES/dpd-meso/edpd/in.edpd-region b/examples/PACKAGES/dpd-meso/edpd/in.edpd-region new file mode 100644 index 0000000000..f12487ca02 --- /dev/null +++ b/examples/PACKAGES/dpd-meso/edpd/in.edpd-region @@ -0,0 +1,58 @@ +######################################################################## +### Heat conduction analog of periodic Poiseuille flow problem ### +### using energy-conserving DPD (eDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### mDPD system setup follows Fig.12 in the publication: ### +### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### +### "Energy-conserving dissipative particle dynamics with ### +### temperature-dependent properties". J. Comput. Phys., ### +### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style edpd +comm_modify vel yes + +region edpd block -10 10 -10 10 -5 5 units box +create_box 1 edpd +create_atoms 1 random 16000 276438 NULL +mass 1 1.0 +set atom * edpd/temp 1.0 +set atom * edpd/cv 1.0E5 + +pair_style edpd 1.58 9872598 +#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 & + power 10.54 -3.66 3.44 -4.10 & + kappa -0.44 -3.21 5.04 0.00 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +region upper block -10.0 10.0 0.0 10.0 -5.0 5.0 +region lower block -10.0 10.0 -10.0 0.0 -5.0 5.0 + +fix mvv all mvv/edpd 0.5 +fix upper all edpd/source region upper 0.011 +fix lower all edpd/source region lower -0.011 + +timestep 0.01 +run 500 +reset_timestep 0 + +compute temp all edpd/temp/atom +compute ccT all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile + +run 500 diff --git a/examples/PACKAGES/dpd-meso/edpd/log.16Aug17.edpd.g++.1 b/examples/PACKAGES/dpd-meso/edpd/log.16Aug17.edpd.g++.1 deleted file mode 100644 index af975f877c..0000000000 --- a/examples/PACKAGES/dpd-meso/edpd/log.16Aug17.edpd.g++.1 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (11 Aug 2017) -######################################################################## -### Heat conduction analog of periodic Poiseuille flow problem ### -### using energy-conserving DPD (eDPD) simulation ### -### ### -### Created : Zhen Li (zhen_li@brown.edu) ### -### Division of Applied Mathematics, Brown University. ### -### ### -### mDPD system setup follows Fig.12 in the publication: ### -### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### -### "Energy-conserving dissipative particle dynamics with ### -### temperature-dependent properties". J. Comput. Phys., ### -### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### -######################################################################## -units lj -dimension 3 -boundary p p p -neighbor 0.2 bin -neigh_modify every 1 delay 0 check yes - -atom_style edpd - -region edpd block -10 10 -10 10 -5 5 units box -create_box 1 edpd -Created orthogonal box = (-10 -10 -5) to (10 10 5) - 1 by 1 by 1 MPI processor grid -create_atoms 1 random 16000 276438 NULL -Created 16000 atoms -mass 1 1.0 -set atom * edpd/temp 1.0 - 16000 settings made for edpd/temp -set atom * edpd/cv 1.0E5 - 16000 settings made for edpd/cv - -pair_style edpd 1.58 9872598 -#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 -pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 kappa -0.44 -3.21 5.04 0.00 - -compute mythermo all temp -thermo 100 -thermo_modify temp mythermo -thermo_modify flush yes - -velocity all create 1.0 432982 loop local dist gaussian - -fix mvv all mvv/edpd 0.5 -fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 -fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 - -timestep 0.01 -run 500 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.78 - ghost atom cutoff = 1.78 - binsize = 0.89, bins = 23 23 12 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair edpd, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 11.64 | 11.64 | 11.64 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 48.948932 0 50.448838 201.73366 - 100 1.0069712 43.754293 0 45.264656 199.5369 - 200 0.98667561 43.716052 0 45.195973 196.72854 - 300 1.0036944 43.706299 0 45.211746 195.35714 - 400 1.0024228 43.697014 0 45.200554 197.0062 - 500 0.99968161 43.687445 0 45.186873 193.80596 -Loop time of 80.7995 on 1 procs for 500 steps with 16000 atoms - -Performance: 5346.567 tau/day, 6.188 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 75.106 | 75.106 | 75.106 | 0.0 | 92.95 -Neigh | 4.9836 | 4.9836 | 4.9836 | 0.0 | 6.17 -Comm | 0.31199 | 0.31199 | 0.31199 | 0.0 | 0.39 -Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 -Modify | 0.29985 | 0.29985 | 0.29985 | 0.0 | 0.37 -Other | | 0.09751 | | | 0.12 - -Nlocal: 16000 ave 16000 max 16000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 14091 ave 14091 max 14091 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 749111 ave 749111 max 749111 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 749111 -Ave neighs/atom = 46.8194 -Neighbor list builds = 181 -Dangerous builds = 0 -reset_timestep 0 - -compute temp all edpd/temp/atom -compute ccT all chunk/atom bin/1d y 0.0 1.0 -fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile - -run 500 -Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.99968161 43.687397 0 45.186825 196.38426 - 100 1.0041443 43.668196 0 45.174318 195.38066 - 200 0.99628392 43.666173 0 45.160505 197.84675 - 300 1.0029116 43.66224 0 45.166513 199.67414 - 400 0.99922193 43.64406 0 45.142799 196.94404 - 500 0.99355431 43.623266 0 45.113505 195.94136 -Loop time of 80.7742 on 1 procs for 500 steps with 16000 atoms - -Performance: 5348.242 tau/day, 6.190 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 75.073 | 75.073 | 75.073 | 0.0 | 92.94 -Neigh | 4.8786 | 4.8786 | 4.8786 | 0.0 | 6.04 -Comm | 0.31086 | 0.31086 | 0.31086 | 0.0 | 0.38 -Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 -Modify | 0.4139 | 0.4139 | 0.4139 | 0.0 | 0.51 -Other | | 0.09731 | | | 0.12 - -Nlocal: 16000 ave 16000 max 16000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 14091 ave 14091 max 14091 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 749667 ave 749667 max 749667 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 749667 -Ave neighs/atom = 46.8542 -Neighbor list builds = 178 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:02:41 diff --git a/examples/PACKAGES/dpd-meso/edpd/log.16Aug17.edpd.g++.4 b/examples/PACKAGES/dpd-meso/edpd/log.16Aug17.edpd.g++.4 deleted file mode 100644 index 21206d38c6..0000000000 --- a/examples/PACKAGES/dpd-meso/edpd/log.16Aug17.edpd.g++.4 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (11 Aug 2017) -######################################################################## -### Heat conduction analog of periodic Poiseuille flow problem ### -### using energy-conserving DPD (eDPD) simulation ### -### ### -### Created : Zhen Li (zhen_li@brown.edu) ### -### Division of Applied Mathematics, Brown University. ### -### ### -### mDPD system setup follows Fig.12 in the publication: ### -### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### -### "Energy-conserving dissipative particle dynamics with ### -### temperature-dependent properties". J. Comput. Phys., ### -### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### -######################################################################## -units lj -dimension 3 -boundary p p p -neighbor 0.2 bin -neigh_modify every 1 delay 0 check yes - -atom_style edpd - -region edpd block -10 10 -10 10 -5 5 units box -create_box 1 edpd -Created orthogonal box = (-10 -10 -5) to (10 10 5) - 2 by 2 by 1 MPI processor grid -create_atoms 1 random 16000 276438 NULL -Created 16000 atoms -mass 1 1.0 -set atom * edpd/temp 1.0 - 16000 settings made for edpd/temp -set atom * edpd/cv 1.0E5 - 16000 settings made for edpd/cv - -pair_style edpd 1.58 9872598 -#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 -pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 kappa -0.44 -3.21 5.04 0.00 - -compute mythermo all temp -thermo 100 -thermo_modify temp mythermo -thermo_modify flush yes - -velocity all create 1.0 432982 loop local dist gaussian - -fix mvv all mvv/edpd 0.5 -fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 -fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 - -timestep 0.01 -run 500 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.78 - ghost atom cutoff = 1.78 - binsize = 0.89, bins = 23 23 12 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair edpd, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.969 | 4.979 | 4.985 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 48.948932 0 50.448838 199.51547 - 100 1.0106415 43.744371 0 45.260239 196.39598 - 200 1.0053215 43.714413 0 45.222301 195.35298 - 300 0.99886399 43.713356 0 45.211559 196.74821 - 400 1.0035264 43.699086 0 45.204282 195.47446 - 500 1.0025285 43.698051 0 45.20175 197.27042 -Loop time of 21.165 on 4 procs for 500 steps with 16000 atoms - -Performance: 20411.046 tau/day, 23.624 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 18.713 | 19.101 | 19.41 | 6.0 | 90.25 -Neigh | 1.2687 | 1.2925 | 1.3177 | 1.5 | 6.11 -Comm | 0.33013 | 0.66337 | 1.0747 | 34.3 | 3.13 -Output | 0.00023484 | 0.00028092 | 0.00036526 | 0.0 | 0.00 -Modify | 0.073931 | 0.075277 | 0.076306 | 0.3 | 0.36 -Other | | 0.03227 | | | 0.15 - -Nlocal: 4000 ave 4067 max 3930 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 5997.5 ave 6052 max 5943 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Neighs: 187388 ave 193157 max 181221 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 749552 -Ave neighs/atom = 46.847 -Neighbor list builds = 181 -Dangerous builds = 0 -reset_timestep 0 - -compute temp all edpd/temp/atom -compute ccT all chunk/atom bin/1d y 0.0 1.0 -fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile - -run 500 -Per MPI rank memory allocation (min/avg/max) = 5.221 | 5.23 | 5.236 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.0025285 43.69801 0 45.201708 194.00452 - 100 0.9885969 43.679927 0 45.16273 196.28442 - 200 1.0028463 43.663067 0 45.167242 198.25592 - 300 1.0027516 43.648817 0 45.152851 198.82226 - 400 0.99695312 43.641469 0 45.136805 197.97499 - 500 0.98202292 43.627163 0 45.100105 199.16319 -Loop time of 21.576 on 4 procs for 500 steps with 16000 atoms - -Performance: 20022.203 tau/day, 23.174 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 18.438 | 19.121 | 19.812 | 14.1 | 88.62 -Neigh | 1.2568 | 1.2885 | 1.325 | 2.5 | 5.97 -Comm | 0.29482 | 1.0219 | 1.7352 | 63.9 | 4.74 -Output | 0.00027728 | 0.00029719 | 0.0003531 | 0.0 | 0.00 -Modify | 0.11153 | 0.11265 | 0.1135 | 0.2 | 0.52 -Other | | 0.03194 | | | 0.15 - -Nlocal: 4000 ave 4092 max 3899 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5974 ave 6019 max 5915 min -Histogram: 1 0 0 1 0 0 0 0 0 2 -Neighs: 187414 ave 196149 max 178418 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 749658 -Ave neighs/atom = 46.8536 -Neighbor list builds = 181 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:42 diff --git a/examples/PACKAGES/dpd-meso/edpd/log.21Apr23.edpd-region.g++.1 b/examples/PACKAGES/dpd-meso/edpd/log.21Apr23.edpd-region.g++.1 new file mode 100644 index 0000000000..2bf88da208 --- /dev/null +++ b/examples/PACKAGES/dpd-meso/edpd/log.21Apr23.edpd-region.g++.1 @@ -0,0 +1,178 @@ +LAMMPS (28 Mar 2023 - Development) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +######################################################################## +### Heat conduction analog of periodic Poiseuille flow problem ### +### using energy-conserving DPD (eDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### mDPD system setup follows Fig.12 in the publication: ### +### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### +### "Energy-conserving dissipative particle dynamics with ### +### temperature-dependent properties". J. Comput. Phys., ### +### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style edpd +comm_modify vel yes + +region edpd block -10 10 -10 10 -5 5 units box +create_box 1 edpd +Created orthogonal box = (-10 -10 -5) to (10 10 5) + 1 by 1 by 1 MPI processor grid +create_atoms 1 random 16000 276438 NULL +Created 16000 atoms + using lattice units in orthogonal box = (-10 -10 -5) to (10 10 5) + create_atoms CPU = 0.002 seconds +mass 1 1.0 +set atom * edpd/temp 1.0 +Setting atom values ... + 16000 settings made for edpd/temp +set atom * edpd/cv 1.0E5 +Setting atom values ... + 16000 settings made for edpd/cv + +pair_style edpd 1.58 9872598 +#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 kappa -0.44 -3.21 5.04 0.00 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +region upper block -10.0 10.0 0.0 10.0 -5.0 5.0 +region lower block -10.0 10.0 -10.0 0.0 -5.0 5.0 + +fix mvv all mvv/edpd 0.5 +fix upper all edpd/source region upper 0.01 +fix lower all edpd/source region lower -0.01 + +timestep 0.01 +run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair edpd command: doi:10.1016/j.jcp.2014.02.003 + +@Article{ZLi2014_JCP, + author = {Li, Z. and Tang, Y.-H. and Lei, H. and Caswell, B. and Karniadakis, G. E.}, + title = {Energy-Conserving Dissipative Particle Dynamics with Temperature-Dependent Properties}, + journal = {Journal of Computational Physics}, + year = {2014}, + volume = {265}, + pages = {113--127} +} + +@Article{ZLi2015_CC, + author = {Li, Z. and Tang, Y.-H. and Li, X. and Karniadakis, G. E.}, + title = {Mesoscale Modeling of Phase Transition Dynamics of Thermoresponsive Polymers}, + journal = {Chemical Communications}, + year = {2015}, + volume = {51}, + pages = {11038--11040} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.78 + ghost atom cutoff = 1.78 + binsize = 0.89, bins = 23 23 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair edpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.1 | 12.1 | 12.1 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 48.942039 0 50.441946 201.43068 + 100 0.99644296 43.749732 0 45.244303 200.44316 + 200 0.98985852 43.699081 0 45.183776 197.29314 + 300 1.0062075 43.708406 0 45.217622 194.61595 + 400 0.99858259 43.69758 0 45.19536 196.87253 + 500 0.99991379 43.677571 0 45.177348 194.59785 +Loop time of 50.3705 on 1 procs for 500 steps with 16000 atoms + +Performance: 8576.445 tau/day, 9.926 timesteps/s, 158.823 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 44.879 | 44.879 | 44.879 | 0.0 | 89.10 +Neigh | 4.8096 | 4.8096 | 4.8096 | 0.0 | 9.55 +Comm | 0.31711 | 0.31711 | 0.31711 | 0.0 | 0.63 +Output | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.00 +Modify | 0.29611 | 0.29611 | 0.29611 | 0.0 | 0.59 +Other | | 0.06781 | | | 0.13 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14106 ave 14106 max 14106 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 749963 ave 749963 max 749963 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 749963 +Ave neighs/atom = 46.872687 +Neighbor list builds = 181 +Dangerous builds = 0 +reset_timestep 0 + +compute temp all edpd/temp/atom +compute ccT all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile + +run 500 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 12.6 | 12.6 | 12.6 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.99991379 43.67752 0 45.177297 195.4932 + 100 1.0053402 43.685038 0 45.192954 196.73683 + 200 1.0052797 43.665955 0 45.173781 198.60396 + 300 0.98694632 43.650877 0 45.131204 199.11464 + 400 1.003189 43.639966 0 45.144655 196.20663 + 500 1.008172 43.625425 0 45.137589 196.69792 +Loop time of 48.7446 on 1 procs for 500 steps with 16000 atoms + +Performance: 8862.512 tau/day, 10.258 timesteps/s, 164.121 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 43.362 | 43.362 | 43.362 | 0.0 | 88.96 +Neigh | 4.6255 | 4.6255 | 4.6255 | 0.0 | 9.49 +Comm | 0.30073 | 0.30073 | 0.30073 | 0.0 | 0.62 +Output | 0.00039502 | 0.00039502 | 0.00039502 | 0.0 | 0.00 +Modify | 0.39271 | 0.39271 | 0.39271 | 0.0 | 0.81 +Other | | 0.06321 | | | 0.13 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14131 ave 14131 max 14131 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 749932 ave 749932 max 749932 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 749932 +Ave neighs/atom = 46.87075 +Neighbor list builds = 182 +Dangerous builds = 0 +Total wall time: 0:01:39 diff --git a/examples/PACKAGES/dpd-meso/edpd/log.21Apr23.edpd-region.g++.4 b/examples/PACKAGES/dpd-meso/edpd/log.21Apr23.edpd-region.g++.4 new file mode 100644 index 0000000000..41be7a7840 --- /dev/null +++ b/examples/PACKAGES/dpd-meso/edpd/log.21Apr23.edpd-region.g++.4 @@ -0,0 +1,178 @@ +LAMMPS (28 Mar 2023 - Development) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +######################################################################## +### Heat conduction analog of periodic Poiseuille flow problem ### +### using energy-conserving DPD (eDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### mDPD system setup follows Fig.12 in the publication: ### +### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### +### "Energy-conserving dissipative particle dynamics with ### +### temperature-dependent properties". J. Comput. Phys., ### +### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style edpd +comm_modify vel yes + +region edpd block -10 10 -10 10 -5 5 units box +create_box 1 edpd +Created orthogonal box = (-10 -10 -5) to (10 10 5) + 2 by 2 by 1 MPI processor grid +create_atoms 1 random 16000 276438 NULL +Created 16000 atoms + using lattice units in orthogonal box = (-10 -10 -5) to (10 10 5) + create_atoms CPU = 0.001 seconds +mass 1 1.0 +set atom * edpd/temp 1.0 +Setting atom values ... + 16000 settings made for edpd/temp +set atom * edpd/cv 1.0E5 +Setting atom values ... + 16000 settings made for edpd/cv + +pair_style edpd 1.58 9872598 +#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 kappa -0.44 -3.21 5.04 0.00 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +region upper block -10.0 10.0 0.0 10.0 -5.0 5.0 +region lower block -10.0 10.0 -10.0 0.0 -5.0 5.0 + +fix mvv all mvv/edpd 0.5 +fix upper all edpd/source region upper 0.01 +fix lower all edpd/source region lower -0.01 + +timestep 0.01 +run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair edpd command: doi:10.1016/j.jcp.2014.02.003 + +@Article{ZLi2014_JCP, + author = {Li, Z. and Tang, Y.-H. and Lei, H. and Caswell, B. and Karniadakis, G. E.}, + title = {Energy-Conserving Dissipative Particle Dynamics with Temperature-Dependent Properties}, + journal = {Journal of Computational Physics}, + year = {2014}, + volume = {265}, + pages = {113--127} +} + +@Article{ZLi2015_CC, + author = {Li, Z. and Tang, Y.-H. and Li, X. and Karniadakis, G. E.}, + title = {Mesoscale Modeling of Phase Transition Dynamics of Thermoresponsive Polymers}, + journal = {Chemical Communications}, + year = {2015}, + volume = {51}, + pages = {11038--11040} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.78 + ghost atom cutoff = 1.78 + binsize = 0.89, bins = 23 23 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair edpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.117 | 5.131 | 5.14 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 48.942039 0 50.441946 199.82261 + 100 1.0027045 43.752877 0 45.256839 196.18262 + 200 1.0019856 43.711184 0 45.214068 195.21873 + 300 1.0010549 43.708051 0 45.209539 196.54529 + 400 1.0072936 43.694617 0 45.205463 196.01853 + 500 0.99454965 43.693217 0 45.184948 194.56851 +Loop time of 12.7478 on 4 procs for 500 steps with 16000 atoms + +Performance: 33888.226 tau/day, 39.222 timesteps/s, 627.560 katom-step/s +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.639 | 10.877 | 11.121 | 5.7 | 85.32 +Neigh | 1.1777 | 1.1975 | 1.2184 | 1.6 | 9.39 +Comm | 0.28879 | 0.554 | 0.81076 | 27.4 | 4.35 +Output | 0.00025981 | 0.00035629 | 0.00051976 | 0.0 | 0.00 +Modify | 0.077592 | 0.078284 | 0.078852 | 0.2 | 0.61 +Other | | 0.04102 | | | 0.32 + +Nlocal: 4000 ave 4063 max 3941 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 5986.75 ave 6036 max 5939 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 187308 ave 192682 max 181708 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 749234 +Ave neighs/atom = 46.827125 +Neighbor list builds = 182 +Dangerous builds = 0 +reset_timestep 0 + +compute temp all edpd/temp/atom +compute ccT all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile + +run 500 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.382 | 5.391 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.99454965 43.693155 0 45.184886 196.69629 + 100 0.98097933 43.671568 0 45.142946 196.18819 + 200 1.0040512 43.659697 0 45.165679 199.5338 + 300 0.99371064 43.648099 0 45.138571 199.01479 + 400 1.0089291 43.642011 0 45.15531 196.26533 + 500 0.99778837 43.62308 0 45.119669 195.60931 +Loop time of 12.8197 on 4 procs for 500 steps with 16000 atoms + +Performance: 33698.231 tau/day, 39.003 timesteps/s, 624.041 katom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.325 | 10.755 | 11.152 | 11.5 | 83.89 +Neigh | 1.1476 | 1.1782 | 1.2083 | 2.7 | 9.19 +Comm | 0.30192 | 0.72837 | 1.1882 | 47.4 | 5.68 +Output | 0.00023835 | 0.00025987 | 0.00032262 | 0.0 | 0.00 +Modify | 0.11909 | 0.11927 | 0.11961 | 0.1 | 0.93 +Other | | 0.03872 | | | 0.30 + +Nlocal: 4000 ave 4123 max 3896 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 5978.75 ave 6017 max 5939 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 187413 ave 197959 max 177994 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 749653 +Ave neighs/atom = 46.853313 +Neighbor list builds = 182 +Dangerous builds = 0 +Total wall time: 0:00:25 diff --git a/examples/PACKAGES/dpd-meso/edpd/log.21Apr23.edpd.g++.1 b/examples/PACKAGES/dpd-meso/edpd/log.21Apr23.edpd.g++.1 new file mode 100644 index 0000000000..0c6b9a6cd7 --- /dev/null +++ b/examples/PACKAGES/dpd-meso/edpd/log.21Apr23.edpd.g++.1 @@ -0,0 +1,175 @@ +LAMMPS (28 Mar 2023 - Development) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +######################################################################## +### Heat conduction analog of periodic Poiseuille flow problem ### +### using energy-conserving DPD (eDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### mDPD system setup follows Fig.12 in the publication: ### +### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### +### "Energy-conserving dissipative particle dynamics with ### +### temperature-dependent properties". J. Comput. Phys., ### +### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style edpd +comm_modify vel yes + +region edpd block -10 10 -10 10 -5 5 units box +create_box 1 edpd +Created orthogonal box = (-10 -10 -5) to (10 10 5) + 1 by 1 by 1 MPI processor grid +create_atoms 1 random 16000 276438 NULL +Created 16000 atoms + using lattice units in orthogonal box = (-10 -10 -5) to (10 10 5) + create_atoms CPU = 0.002 seconds +mass 1 1.0 +set atom * edpd/temp 1.0 +Setting atom values ... + 16000 settings made for edpd/temp +set atom * edpd/cv 1.0E5 +Setting atom values ... + 16000 settings made for edpd/cv + +pair_style edpd 1.58 9872598 +#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 kappa -0.44 -3.21 5.04 0.00 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/edpd 0.5 +fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 + +timestep 0.01 +run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair edpd command: doi:10.1016/j.jcp.2014.02.003 + +@Article{ZLi2014_JCP, + author = {Li, Z. and Tang, Y.-H. and Lei, H. and Caswell, B. and Karniadakis, G. E.}, + title = {Energy-Conserving Dissipative Particle Dynamics with Temperature-Dependent Properties}, + journal = {Journal of Computational Physics}, + year = {2014}, + volume = {265}, + pages = {113--127} +} + +@Article{ZLi2015_CC, + author = {Li, Z. and Tang, Y.-H. and Li, X. and Karniadakis, G. E.}, + title = {Mesoscale Modeling of Phase Transition Dynamics of Thermoresponsive Polymers}, + journal = {Chemical Communications}, + year = {2015}, + volume = {51}, + pages = {11038--11040} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.78 + ghost atom cutoff = 1.78 + binsize = 0.89, bins = 23 23 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair edpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.1 | 12.1 | 12.1 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 48.942039 0 50.441946 201.43068 + 100 0.99644296 43.749732 0 45.244303 200.44316 + 200 0.98985852 43.699081 0 45.183776 197.29314 + 300 1.0062075 43.708406 0 45.217622 194.61595 + 400 0.99858259 43.69758 0 45.19536 196.87253 + 500 0.99991379 43.677571 0 45.177348 194.59785 +Loop time of 48.2916 on 1 procs for 500 steps with 16000 atoms + +Performance: 8945.662 tau/day, 10.354 timesteps/s, 165.660 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 43.121 | 43.121 | 43.121 | 0.0 | 89.29 +Neigh | 4.5712 | 4.5712 | 4.5712 | 0.0 | 9.47 +Comm | 0.28793 | 0.28793 | 0.28793 | 0.0 | 0.60 +Output | 0.00040031 | 0.00040031 | 0.00040031 | 0.0 | 0.00 +Modify | 0.24651 | 0.24651 | 0.24651 | 0.0 | 0.51 +Other | | 0.06435 | | | 0.13 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14106 ave 14106 max 14106 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 749963 ave 749963 max 749963 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 749963 +Ave neighs/atom = 46.872687 +Neighbor list builds = 181 +Dangerous builds = 0 +reset_timestep 0 + +compute temp all edpd/temp/atom +compute ccT all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile + +run 500 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 12.6 | 12.6 | 12.6 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.99991379 43.67752 0 45.177297 195.4932 + 100 1.0053402 43.685038 0 45.192954 196.73683 + 200 1.0052797 43.665955 0 45.173781 198.60396 + 300 0.98694632 43.650877 0 45.131204 199.11464 + 400 1.003189 43.639966 0 45.144655 196.20663 + 500 1.008172 43.625425 0 45.137589 196.69792 +Loop time of 47.2499 on 1 procs for 500 steps with 16000 atoms + +Performance: 9142.877 tau/day, 10.582 timesteps/s, 169.313 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 42.09 | 42.09 | 42.09 | 0.0 | 89.08 +Neigh | 4.4695 | 4.4695 | 4.4695 | 0.0 | 9.46 +Comm | 0.28364 | 0.28364 | 0.28364 | 0.0 | 0.60 +Output | 0.00041768 | 0.00041768 | 0.00041768 | 0.0 | 0.00 +Modify | 0.34551 | 0.34551 | 0.34551 | 0.0 | 0.73 +Other | | 0.06079 | | | 0.13 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14131 ave 14131 max 14131 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 749932 ave 749932 max 749932 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 749932 +Ave neighs/atom = 46.87075 +Neighbor list builds = 182 +Dangerous builds = 0 +Total wall time: 0:01:35 diff --git a/examples/PACKAGES/dpd-meso/edpd/log.21Apr23.edpd.g++.4 b/examples/PACKAGES/dpd-meso/edpd/log.21Apr23.edpd.g++.4 new file mode 100644 index 0000000000..6897e5755f --- /dev/null +++ b/examples/PACKAGES/dpd-meso/edpd/log.21Apr23.edpd.g++.4 @@ -0,0 +1,175 @@ +LAMMPS (28 Mar 2023 - Development) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +######################################################################## +### Heat conduction analog of periodic Poiseuille flow problem ### +### using energy-conserving DPD (eDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### mDPD system setup follows Fig.12 in the publication: ### +### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### +### "Energy-conserving dissipative particle dynamics with ### +### temperature-dependent properties". J. Comput. Phys., ### +### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style edpd +comm_modify vel yes + +region edpd block -10 10 -10 10 -5 5 units box +create_box 1 edpd +Created orthogonal box = (-10 -10 -5) to (10 10 5) + 2 by 2 by 1 MPI processor grid +create_atoms 1 random 16000 276438 NULL +Created 16000 atoms + using lattice units in orthogonal box = (-10 -10 -5) to (10 10 5) + create_atoms CPU = 0.001 seconds +mass 1 1.0 +set atom * edpd/temp 1.0 +Setting atom values ... + 16000 settings made for edpd/temp +set atom * edpd/cv 1.0E5 +Setting atom values ... + 16000 settings made for edpd/cv + +pair_style edpd 1.58 9872598 +#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 kappa -0.44 -3.21 5.04 0.00 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/edpd 0.5 +fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 + +timestep 0.01 +run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair edpd command: doi:10.1016/j.jcp.2014.02.003 + +@Article{ZLi2014_JCP, + author = {Li, Z. and Tang, Y.-H. and Lei, H. and Caswell, B. and Karniadakis, G. E.}, + title = {Energy-Conserving Dissipative Particle Dynamics with Temperature-Dependent Properties}, + journal = {Journal of Computational Physics}, + year = {2014}, + volume = {265}, + pages = {113--127} +} + +@Article{ZLi2015_CC, + author = {Li, Z. and Tang, Y.-H. and Li, X. and Karniadakis, G. E.}, + title = {Mesoscale Modeling of Phase Transition Dynamics of Thermoresponsive Polymers}, + journal = {Chemical Communications}, + year = {2015}, + volume = {51}, + pages = {11038--11040} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.78 + ghost atom cutoff = 1.78 + binsize = 0.89, bins = 23 23 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair edpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.117 | 5.131 | 5.14 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 48.942039 0 50.441946 199.82261 + 100 1.0027045 43.752877 0 45.256839 196.18262 + 200 1.0019856 43.711184 0 45.214068 195.21873 + 300 1.0010549 43.708051 0 45.209539 196.54529 + 400 1.0072936 43.694617 0 45.205463 196.01853 + 500 0.99454965 43.693217 0 45.184948 194.56851 +Loop time of 13.0053 on 4 procs for 500 steps with 16000 atoms + +Performance: 33217.163 tau/day, 38.446 timesteps/s, 615.133 katom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.938 | 11.134 | 11.288 | 4.2 | 85.61 +Neigh | 1.2077 | 1.2246 | 1.245 | 1.3 | 9.42 +Comm | 0.35942 | 0.53326 | 0.73893 | 21.1 | 4.10 +Output | 0.00020183 | 0.0002942 | 0.00046431 | 0.0 | 0.00 +Modify | 0.071992 | 0.072633 | 0.073227 | 0.2 | 0.56 +Other | | 0.04006 | | | 0.31 + +Nlocal: 4000 ave 4063 max 3941 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 5986.75 ave 6036 max 5939 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 187308 ave 192682 max 181708 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 749234 +Ave neighs/atom = 46.827125 +Neighbor list builds = 182 +Dangerous builds = 0 +reset_timestep 0 + +compute temp all edpd/temp/atom +compute ccT all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile + +run 500 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.382 | 5.391 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.99454965 43.693155 0 45.184886 196.69629 + 100 0.98097933 43.671568 0 45.142946 196.18819 + 200 1.0040512 43.659697 0 45.165679 199.5338 + 300 0.99371064 43.648099 0 45.138571 199.01479 + 400 1.0089291 43.642011 0 45.15531 196.26533 + 500 0.99778837 43.62308 0 45.119669 195.60931 +Loop time of 12.6544 on 4 procs for 500 steps with 16000 atoms + +Performance: 34138.237 tau/day, 39.512 timesteps/s, 632.190 katom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.254 | 10.646 | 10.994 | 10.5 | 84.13 +Neigh | 1.1417 | 1.1712 | 1.2006 | 2.5 | 9.26 +Comm | 0.31692 | 0.68901 | 1.1043 | 44.5 | 5.44 +Output | 0.00024359 | 0.00026159 | 0.00031441 | 0.0 | 0.00 +Modify | 0.10931 | 0.10967 | 0.11008 | 0.1 | 0.87 +Other | | 0.03831 | | | 0.30 + +Nlocal: 4000 ave 4123 max 3896 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 5978.75 ave 6017 max 5939 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 187413 ave 197959 max 177994 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 749653 +Ave neighs/atom = 46.853313 +Neighbor list builds = 182 +Dangerous builds = 0 +Total wall time: 0:00:25 diff --git a/examples/PACKAGES/dpd-meso/edpd/temp.profile.21Apr23.edpd-region.g++.1 b/examples/PACKAGES/dpd-meso/edpd/temp.profile.21Apr23.edpd-region.g++.1 new file mode 100644 index 0000000000..fb9f4996f6 --- /dev/null +++ b/examples/PACKAGES/dpd-meso/edpd/temp.profile.21Apr23.edpd-region.g++.1 @@ -0,0 +1,24 @@ +# Chunk-averaged data for fix stat and group all +# Timestep Number-of-chunks Total-count +# Chunk Coord1 Ncount c_temp density/number +500 20 16000 + 1 -9.5 811.832 0.985962 4.05916 + 2 -8.5 807.15 0.965817 4.03575 + 3 -7.5 820.714 0.952312 4.10357 + 4 -6.5 820.906 0.944107 4.10453 + 5 -5.5 822.302 0.940236 4.11151 + 6 -4.5 819.292 0.940284 4.09646 + 7 -3.5 826.204 0.944248 4.13102 + 8 -2.5 813.71 0.952638 4.06855 + 9 -1.5 814.242 0.966266 4.07121 + 10 -0.5 802.846 0.986518 4.01423 + 11 0.5 795.896 1.01321 3.97948 + 12 1.5 788.566 1.03398 3.94283 + 13 2.5 781.844 1.04805 3.90922 + 14 3.5 786.72 1.05675 3.9336 + 15 4.5 772.912 1.06082 3.86456 + 16 5.5 777.098 1.0607 3.88549 + 17 6.5 777.032 1.05662 3.88516 + 18 7.5 783.43 1.04804 3.91715 + 19 8.5 788.66 1.03368 3.9433 + 20 9.5 788.644 1.01283 3.94322 diff --git a/examples/PACKAGES/dpd-meso/edpd/temp.profile.21Apr23.edpd-region.g++.4 b/examples/PACKAGES/dpd-meso/edpd/temp.profile.21Apr23.edpd-region.g++.4 new file mode 100644 index 0000000000..70178560f6 --- /dev/null +++ b/examples/PACKAGES/dpd-meso/edpd/temp.profile.21Apr23.edpd-region.g++.4 @@ -0,0 +1,24 @@ +# Chunk-averaged data for fix stat and group all +# Timestep Number-of-chunks Total-count +# Chunk Coord1 Ncount c_temp density/number +500 20 16000 + 1 -9.5 807.598 0.986162 4.03799 + 2 -8.5 814.152 0.965805 4.07076 + 3 -7.5 816.566 0.952189 4.08283 + 4 -6.5 821.804 0.944066 4.10902 + 5 -5.5 813.33 0.940228 4.06665 + 6 -4.5 824.512 0.940269 4.12256 + 7 -3.5 823.87 0.944219 4.11935 + 8 -2.5 818.798 0.952545 4.09399 + 9 -1.5 813.634 0.966087 4.06817 + 10 -0.5 799.048 0.986285 3.99524 + 11 0.5 795.018 1.01315 3.97509 + 12 1.5 794.164 1.03394 3.97082 + 13 2.5 782.116 1.04808 3.91058 + 14 3.5 778.19 1.05667 3.89095 + 15 4.5 779.816 1.06065 3.89908 + 16 5.5 772.218 1.06068 3.86109 + 17 6.5 780.734 1.05659 3.90367 + 18 7.5 784.08 1.04783 3.9204 + 19 8.5 786.276 1.03371 3.93138 + 20 9.5 794.076 1.01303 3.97038 diff --git a/examples/PACKAGES/dpd-meso/edpd/temp.profile.21Apr23.edpd.g++.1 b/examples/PACKAGES/dpd-meso/edpd/temp.profile.21Apr23.edpd.g++.1 new file mode 100644 index 0000000000..fb9f4996f6 --- /dev/null +++ b/examples/PACKAGES/dpd-meso/edpd/temp.profile.21Apr23.edpd.g++.1 @@ -0,0 +1,24 @@ +# Chunk-averaged data for fix stat and group all +# Timestep Number-of-chunks Total-count +# Chunk Coord1 Ncount c_temp density/number +500 20 16000 + 1 -9.5 811.832 0.985962 4.05916 + 2 -8.5 807.15 0.965817 4.03575 + 3 -7.5 820.714 0.952312 4.10357 + 4 -6.5 820.906 0.944107 4.10453 + 5 -5.5 822.302 0.940236 4.11151 + 6 -4.5 819.292 0.940284 4.09646 + 7 -3.5 826.204 0.944248 4.13102 + 8 -2.5 813.71 0.952638 4.06855 + 9 -1.5 814.242 0.966266 4.07121 + 10 -0.5 802.846 0.986518 4.01423 + 11 0.5 795.896 1.01321 3.97948 + 12 1.5 788.566 1.03398 3.94283 + 13 2.5 781.844 1.04805 3.90922 + 14 3.5 786.72 1.05675 3.9336 + 15 4.5 772.912 1.06082 3.86456 + 16 5.5 777.098 1.0607 3.88549 + 17 6.5 777.032 1.05662 3.88516 + 18 7.5 783.43 1.04804 3.91715 + 19 8.5 788.66 1.03368 3.9433 + 20 9.5 788.644 1.01283 3.94322 diff --git a/examples/PACKAGES/dpd-meso/edpd/temp.profile.21Apr23.edpd.g++.4 b/examples/PACKAGES/dpd-meso/edpd/temp.profile.21Apr23.edpd.g++.4 new file mode 100644 index 0000000000..70178560f6 --- /dev/null +++ b/examples/PACKAGES/dpd-meso/edpd/temp.profile.21Apr23.edpd.g++.4 @@ -0,0 +1,24 @@ +# Chunk-averaged data for fix stat and group all +# Timestep Number-of-chunks Total-count +# Chunk Coord1 Ncount c_temp density/number +500 20 16000 + 1 -9.5 807.598 0.986162 4.03799 + 2 -8.5 814.152 0.965805 4.07076 + 3 -7.5 816.566 0.952189 4.08283 + 4 -6.5 821.804 0.944066 4.10902 + 5 -5.5 813.33 0.940228 4.06665 + 6 -4.5 824.512 0.940269 4.12256 + 7 -3.5 823.87 0.944219 4.11935 + 8 -2.5 818.798 0.952545 4.09399 + 9 -1.5 813.634 0.966087 4.06817 + 10 -0.5 799.048 0.986285 3.99524 + 11 0.5 795.018 1.01315 3.97509 + 12 1.5 794.164 1.03394 3.97082 + 13 2.5 782.116 1.04808 3.91058 + 14 3.5 778.19 1.05667 3.89095 + 15 4.5 779.816 1.06065 3.89908 + 16 5.5 772.218 1.06068 3.86109 + 17 6.5 780.734 1.05659 3.90367 + 18 7.5 784.08 1.04783 3.9204 + 19 8.5 786.276 1.03371 3.93138 + 20 9.5 794.076 1.01303 3.97038 diff --git a/examples/PACKAGES/dpd-meso/tdpd/cc.profile.16Aug17.tdpd.g++.1 b/examples/PACKAGES/dpd-meso/tdpd/cc.profile.16Aug17.tdpd.g++.1 deleted file mode 100644 index a872600504..0000000000 --- a/examples/PACKAGES/dpd-meso/tdpd/cc.profile.16Aug17.tdpd.g++.1 +++ /dev/null @@ -1,24 +0,0 @@ -# Chunk-averaged data for fix stat and group c_cc2 -# Timestep Number-of-chunks Total-count -# Chunk Coord1 Ncount c_cc1 c_cc2 -100 20 16000 - 1 -9.5 797.17 0.986661 1.0077 - 2 -8.5 802.61 0.967974 1.02003 - 3 -7.5 795.46 0.957045 1.02873 - 4 -6.5 806.46 0.951271 1.03428 - 5 -5.5 802.34 0.94898 1.03692 - 6 -4.5 799.84 0.949378 1.03673 - 7 -3.5 798.4 0.952505 1.03374 - 8 -2.5 800.36 0.959322 1.02778 - 9 -1.5 797.65 0.971516 1.01867 - 10 -0.5 808.88 0.990644 1.00626 - 11 0.5 786.29 1.00924 0.993828 - 12 1.5 807.16 1.02831 0.981436 - 13 2.5 797.54 1.04071 0.972184 - 14 3.5 799.67 1.04749 0.966258 - 15 4.5 799.61 1.05063 0.963256 - 16 5.5 806.11 1.05105 0.963052 - 17 6.5 803.67 1.04877 0.965688 - 18 7.5 797.39 1.04305 0.971187 - 19 8.5 801.85 1.03208 0.97993 - 20 9.5 791.54 1.01351 0.992209 diff --git a/examples/PACKAGES/dpd-meso/tdpd/cc.profile.16Aug17.tdpd.g++.4 b/examples/PACKAGES/dpd-meso/tdpd/cc.profile.16Aug17.tdpd.g++.4 deleted file mode 100644 index de34ef26c3..0000000000 --- a/examples/PACKAGES/dpd-meso/tdpd/cc.profile.16Aug17.tdpd.g++.4 +++ /dev/null @@ -1,24 +0,0 @@ -# Chunk-averaged data for fix stat and group c_cc2 -# Timestep Number-of-chunks Total-count -# Chunk Coord1 Ncount c_cc1 c_cc2 -100 20 16000 - 1 -9.5 806.92 0.986675 1.00766 - 2 -8.5 798.01 0.96792 1.02003 - 3 -7.5 805.43 0.956909 1.02883 - 4 -6.5 800.54 0.951207 1.03432 - 5 -5.5 794.14 0.948967 1.03691 - 6 -4.5 799.75 0.949379 1.03672 - 7 -3.5 799.65 0.952492 1.03374 - 8 -2.5 799.94 0.959331 1.02778 - 9 -1.5 800.96 0.971664 1.01861 - 10 -0.5 803.97 0.99074 1.00622 - 11 0.5 800.66 1.00949 0.993673 - 12 1.5 779.22 1.02824 0.981461 - 13 2.5 809.13 1.04056 0.972274 - 14 3.5 805.23 1.04747 0.966272 - 15 4.5 795.95 1.05061 0.96327 - 16 5.5 796.4 1.05105 0.963035 - 17 6.5 806.1 1.04883 0.965621 - 18 7.5 806.41 1.04305 0.971224 - 19 8.5 792.2 1.03211 0.979955 - 20 9.5 799.39 1.01362 0.992156 diff --git a/examples/PACKAGES/dpd-meso/tdpd/cc.profile.21Apr23.tdpd-region.g++.1 b/examples/PACKAGES/dpd-meso/tdpd/cc.profile.21Apr23.tdpd-region.g++.1 new file mode 100644 index 0000000000..ff47d3664b --- /dev/null +++ b/examples/PACKAGES/dpd-meso/tdpd/cc.profile.21Apr23.tdpd-region.g++.1 @@ -0,0 +1,24 @@ +# Chunk-averaged data for fix stat and group all +# Timestep Number-of-chunks Total-count +# Chunk Coord1 Ncount c_cc1 c_cc2 +100 20 16000.000000000004 + 1 -9.5 798.2 0.986606 1.00775 + 2 -8.5 801.34 0.967792 1.02028 + 3 -7.5 792.01 0.956909 1.02905 + 4 -6.5 798.48 0.951127 1.03467 + 5 -5.5 808.94 0.948624 1.03746 + 6 -4.5 802.1 0.948627 1.03746 + 7 -3.5 790.74 0.951056 1.03473 + 8 -2.5 809.14 0.956893 1.02906 + 9 -1.5 799.53 0.967894 1.0202 + 10 -0.5 798.82 0.986603 1.00777 + 11 0.5 798.16 1.01347 0.992221 + 12 1.5 801.96 1.03218 0.979759 + 13 2.5 798.11 1.04314 0.970901 + 14 3.5 800.84 1.04893 0.965282 + 15 4.5 794.76 1.05139 0.962527 + 16 5.5 794.45 1.05138 0.962529 + 17 6.5 806.49 1.04893 0.965277 + 18 7.5 798.97 1.04311 0.970928 + 19 8.5 804.17 1.03219 0.979718 + 20 9.5 802.79 1.01346 0.992165 diff --git a/examples/PACKAGES/dpd-meso/tdpd/cc.profile.21Apr23.tdpd-region.g++.4 b/examples/PACKAGES/dpd-meso/tdpd/cc.profile.21Apr23.tdpd-region.g++.4 new file mode 100644 index 0000000000..6f91e8d37e --- /dev/null +++ b/examples/PACKAGES/dpd-meso/tdpd/cc.profile.21Apr23.tdpd-region.g++.4 @@ -0,0 +1,24 @@ +# Chunk-averaged data for fix stat and group all +# Timestep Number-of-chunks Total-count +# Chunk Coord1 Ncount c_cc1 c_cc2 +100 20 16000 + 1 -9.5 799.42 0.986758 1.00767 + 2 -8.5 805.75 0.96799 1.02012 + 3 -7.5 792.98 0.956887 1.02906 + 4 -6.5 819.2 0.951051 1.03475 + 5 -5.5 787.47 0.9486 1.0375 + 6 -4.5 815.17 0.948622 1.03747 + 7 -3.5 790.12 0.951102 1.03469 + 8 -2.5 804.82 0.956976 1.02899 + 9 -1.5 794.72 0.968 1.02013 + 10 -0.5 793.38 0.986471 1.00785 + 11 0.5 794.01 1.01316 0.992392 + 12 1.5 811.96 1.032 0.979939 + 13 2.5 788.73 1.0431 0.970974 + 14 3.5 800.05 1.04891 0.965292 + 15 4.5 798.16 1.05138 0.962513 + 16 5.5 806.01 1.0514 0.962495 + 17 6.5 805.21 1.04895 0.965252 + 18 7.5 803.09 1.04305 0.970998 + 19 8.5 803.11 1.03195 0.979936 + 20 9.5 786.64 1.0134 0.992218 diff --git a/examples/PACKAGES/dpd-meso/tdpd/cc.profile.21Apr23.tdpd.g++.1 b/examples/PACKAGES/dpd-meso/tdpd/cc.profile.21Apr23.tdpd.g++.1 new file mode 100644 index 0000000000..ff47d3664b --- /dev/null +++ b/examples/PACKAGES/dpd-meso/tdpd/cc.profile.21Apr23.tdpd.g++.1 @@ -0,0 +1,24 @@ +# Chunk-averaged data for fix stat and group all +# Timestep Number-of-chunks Total-count +# Chunk Coord1 Ncount c_cc1 c_cc2 +100 20 16000.000000000004 + 1 -9.5 798.2 0.986606 1.00775 + 2 -8.5 801.34 0.967792 1.02028 + 3 -7.5 792.01 0.956909 1.02905 + 4 -6.5 798.48 0.951127 1.03467 + 5 -5.5 808.94 0.948624 1.03746 + 6 -4.5 802.1 0.948627 1.03746 + 7 -3.5 790.74 0.951056 1.03473 + 8 -2.5 809.14 0.956893 1.02906 + 9 -1.5 799.53 0.967894 1.0202 + 10 -0.5 798.82 0.986603 1.00777 + 11 0.5 798.16 1.01347 0.992221 + 12 1.5 801.96 1.03218 0.979759 + 13 2.5 798.11 1.04314 0.970901 + 14 3.5 800.84 1.04893 0.965282 + 15 4.5 794.76 1.05139 0.962527 + 16 5.5 794.45 1.05138 0.962529 + 17 6.5 806.49 1.04893 0.965277 + 18 7.5 798.97 1.04311 0.970928 + 19 8.5 804.17 1.03219 0.979718 + 20 9.5 802.79 1.01346 0.992165 diff --git a/examples/PACKAGES/dpd-meso/tdpd/cc.profile.21Apr23.tdpd.g++.4 b/examples/PACKAGES/dpd-meso/tdpd/cc.profile.21Apr23.tdpd.g++.4 new file mode 100644 index 0000000000..6f91e8d37e --- /dev/null +++ b/examples/PACKAGES/dpd-meso/tdpd/cc.profile.21Apr23.tdpd.g++.4 @@ -0,0 +1,24 @@ +# Chunk-averaged data for fix stat and group all +# Timestep Number-of-chunks Total-count +# Chunk Coord1 Ncount c_cc1 c_cc2 +100 20 16000 + 1 -9.5 799.42 0.986758 1.00767 + 2 -8.5 805.75 0.96799 1.02012 + 3 -7.5 792.98 0.956887 1.02906 + 4 -6.5 819.2 0.951051 1.03475 + 5 -5.5 787.47 0.9486 1.0375 + 6 -4.5 815.17 0.948622 1.03747 + 7 -3.5 790.12 0.951102 1.03469 + 8 -2.5 804.82 0.956976 1.02899 + 9 -1.5 794.72 0.968 1.02013 + 10 -0.5 793.38 0.986471 1.00785 + 11 0.5 794.01 1.01316 0.992392 + 12 1.5 811.96 1.032 0.979939 + 13 2.5 788.73 1.0431 0.970974 + 14 3.5 800.05 1.04891 0.965292 + 15 4.5 798.16 1.05138 0.962513 + 16 5.5 806.01 1.0514 0.962495 + 17 6.5 805.21 1.04895 0.965252 + 18 7.5 803.09 1.04305 0.970998 + 19 8.5 803.11 1.03195 0.979936 + 20 9.5 786.64 1.0134 0.992218 diff --git a/examples/PACKAGES/dpd-meso/tdpd/in.tdpd b/examples/PACKAGES/dpd-meso/tdpd/in.tdpd index 5107e7a454..6ebe366e12 100644 --- a/examples/PACKAGES/dpd-meso/tdpd/in.tdpd +++ b/examples/PACKAGES/dpd-meso/tdpd/in.tdpd @@ -11,13 +11,14 @@ ### advection-diffusion-reaction problems. J. Chem. Phys., ### ### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### ######################################################################## -units lj -dimension 3 -boundary p p p -neighbor 0.2 bin +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin neigh_modify every 1 delay 0 check yes -atom_style tdpd 2 +atom_style tdpd 2 +comm_modify vel yes region tdpd block -10 10 -10 10 -5 5 units box create_box 1 tdpd diff --git a/examples/PACKAGES/dpd-meso/tdpd/in.tdpd-region b/examples/PACKAGES/dpd-meso/tdpd/in.tdpd-region new file mode 100644 index 0000000000..a735ae7fe9 --- /dev/null +++ b/examples/PACKAGES/dpd-meso/tdpd/in.tdpd-region @@ -0,0 +1,58 @@ +######################################################################## +### Pure diffusion with a reaction source term analog of a periodic ### +### Poiseuille flow problem using transport DPD (tDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### tDPD system setup follows Fig.1 in the publication: ### +### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### +### "Transport dissipative particle dynamics model for mesoscopic ### +### advection-diffusion-reaction problems. J. Chem. Phys., ### +### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style tdpd 2 +comm_modify vel yes + +region tdpd block -10 10 -10 10 -5 5 units box +create_box 1 tdpd +create_atoms 1 random 16000 276438 NULL +mass 1 1.0 +set atom * cc 1 1.0 +set atom * cc 2 1.0 + +pair_style tdpd 1.0 1.58 9872598 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 + +compute mythermo all temp +thermo 50 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +region upper block -10.0 10.0 0.0 10.0 -5.0 5.0 +region lower block -10.0 10.0 -10.0 0.0 -5.0 5.0 + +fix mvv all mvv/tdpd 0.5 +fix upper1 all tdpd/source 1 region upper 0.01 +fix lower1 all tdpd/source 1 region lower -0.01 +fix upper2 all tdpd/source 2 region upper -0.01 +fix lower2 all tdpd/source 2 region lower 0.01 + +timestep 0.01 +run 500 +reset_timestep 0 + +compute cc1 all tdpd/cc/atom 1 +compute cc2 all tdpd/cc/atom 2 +compute bin all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile + +run 100 diff --git a/examples/PACKAGES/dpd-meso/tdpd/log.16Aug17.tdpd.g++.1 b/examples/PACKAGES/dpd-meso/tdpd/log.16Aug17.tdpd.g++.1 deleted file mode 100644 index 21b618148c..0000000000 --- a/examples/PACKAGES/dpd-meso/tdpd/log.16Aug17.tdpd.g++.1 +++ /dev/null @@ -1,146 +0,0 @@ -LAMMPS (11 Aug 2017) -######################################################################## -### Pure diffusion with a reaction source term analog of a periodic ### -### Poiseuille flow problem using transport DPD (tDPD) simulation ### -### ### -### Created : Zhen Li (zhen_li@brown.edu) ### -### Division of Applied Mathematics, Brown University. ### -### ### -### tDPD system setup follows Fig.1 in the publication: ### -### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### -### "Transport dissipative particle dynamics model for mesoscopic ### -### advection-diffusion-reaction problems. J. Chem. Phys., ### -### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### -######################################################################## -units lj -dimension 3 -boundary p p p -neighbor 0.2 bin -neigh_modify every 1 delay 0 check yes - -atom_style tdpd 2 - -region tdpd block -10 10 -10 10 -5 5 units box -create_box 1 tdpd -Created orthogonal box = (-10 -10 -5) to (10 10 5) - 1 by 1 by 1 MPI processor grid -create_atoms 1 random 16000 276438 NULL -Created 16000 atoms -mass 1 1.0 -set atom * cc 1 1.0 - 16000 settings made for cc index 1 -set atom * cc 2 1.0 - 16000 settings made for cc index 2 - -pair_style tdpd 1.0 1.58 9872598 -pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 - -compute mythermo all temp -thermo 50 -thermo_modify temp mythermo -thermo_modify flush yes - -velocity all create 1.0 432982 loop local dist gaussian - -fix mvv all mvv/tdpd 0.5 -fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 -fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 -fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01 -fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01 - -timestep 0.01 -run 500 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.78 - ghost atom cutoff = 1.78 - binsize = 0.89, bins = 23 23 12 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair tdpd, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 11.3 | 11.3 | 11.3 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 48.948932 0 50.448838 202.19166 - 50 0.99837766 43.949877 0 45.447349 195.80936 - 100 0.99846831 43.756995 0 45.254604 198.22348 - 150 1.0026903 43.72408 0 45.228021 196.61676 - 200 1.0063144 43.722388 0 45.231765 194.17954 - 250 1.0032304 43.721864 0 45.226615 197.85829 - 300 0.9932656 43.703526 0 45.193331 196.57406 - 350 1.0002916 43.720498 0 45.220841 193.55346 - 400 0.99475486 43.722965 0 45.215004 196.81546 - 450 1.0011803 43.712447 0 45.214124 200.46118 - 500 1.0009006 43.708984 0 45.210241 197.38953 -Loop time of 96.0326 on 1 procs for 500 steps with 16000 atoms - -Performance: 4498.474 tau/day, 5.207 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 90.083 | 90.083 | 90.083 | 0.0 | 93.80 -Neigh | 5.049 | 5.049 | 5.049 | 0.0 | 5.26 -Comm | 0.34141 | 0.34141 | 0.34141 | 0.0 | 0.36 -Output | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.00 -Modify | 0.45991 | 0.45991 | 0.45991 | 0.0 | 0.48 -Other | | 0.09865 | | | 0.10 - -Nlocal: 16000 ave 16000 max 16000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 14091 ave 14091 max 14091 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 749379 ave 749379 max 749379 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 749379 -Ave neighs/atom = 46.8362 -Neighbor list builds = 183 -Dangerous builds = 0 -reset_timestep 0 - -compute cc1 all tdpd/cc/atom 1 -compute cc2 all tdpd/cc/atom 2 -compute bin all chunk/atom bin/1d y 0.0 1.0 -fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile - -run 100 -Per MPI rank memory allocation (min/avg/max) = 11.8 | 11.8 | 11.8 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.0009006 43.708984 0 45.210241 199.3205 - 50 1.0007276 43.704844 0 45.205842 197.77053 - 100 1.0039032 43.714201 0 45.219961 197.31118 -Loop time of 19.0326 on 1 procs for 100 steps with 16000 atoms - -Performance: 4539.577 tau/day, 5.254 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 17.842 | 17.842 | 17.842 | 0.0 | 93.74 -Neigh | 0.98674 | 0.98674 | 0.98674 | 0.0 | 5.18 -Comm | 0.066013 | 0.066013 | 0.066013 | 0.0 | 0.35 -Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 -Modify | 0.11795 | 0.11795 | 0.11795 | 0.0 | 0.62 -Other | | 0.02012 | | | 0.11 - -Nlocal: 16000 ave 16000 max 16000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 14126 ave 14126 max 14126 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 748927 ave 748927 max 748927 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 748927 -Ave neighs/atom = 46.8079 -Neighbor list builds = 37 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:01:55 diff --git a/examples/PACKAGES/dpd-meso/tdpd/log.16Aug17.tdpd.g++.4 b/examples/PACKAGES/dpd-meso/tdpd/log.16Aug17.tdpd.g++.4 deleted file mode 100644 index 6cd99168f4..0000000000 --- a/examples/PACKAGES/dpd-meso/tdpd/log.16Aug17.tdpd.g++.4 +++ /dev/null @@ -1,146 +0,0 @@ -LAMMPS (11 Aug 2017) -######################################################################## -### Pure diffusion with a reaction source term analog of a periodic ### -### Poiseuille flow problem using transport DPD (tDPD) simulation ### -### ### -### Created : Zhen Li (zhen_li@brown.edu) ### -### Division of Applied Mathematics, Brown University. ### -### ### -### tDPD system setup follows Fig.1 in the publication: ### -### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### -### "Transport dissipative particle dynamics model for mesoscopic ### -### advection-diffusion-reaction problems. J. Chem. Phys., ### -### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### -######################################################################## -units lj -dimension 3 -boundary p p p -neighbor 0.2 bin -neigh_modify every 1 delay 0 check yes - -atom_style tdpd 2 - -region tdpd block -10 10 -10 10 -5 5 units box -create_box 1 tdpd -Created orthogonal box = (-10 -10 -5) to (10 10 5) - 2 by 2 by 1 MPI processor grid -create_atoms 1 random 16000 276438 NULL -Created 16000 atoms -mass 1 1.0 -set atom * cc 1 1.0 - 16000 settings made for cc index 1 -set atom * cc 2 1.0 - 16000 settings made for cc index 2 - -pair_style tdpd 1.0 1.58 9872598 -pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 - -compute mythermo all temp -thermo 50 -thermo_modify temp mythermo -thermo_modify flush yes - -velocity all create 1.0 432982 loop local dist gaussian - -fix mvv all mvv/tdpd 0.5 -fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 -fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 -fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01 -fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01 - -timestep 0.01 -run 500 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.78 - ghost atom cutoff = 1.78 - binsize = 0.89, bins = 23 23 12 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair tdpd, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.814 | 4.823 | 4.829 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 48.948932 0 50.448838 199.65978 - 50 1.0153476 43.948796 0 45.471722 198.3346 - 100 1.0064284 43.754875 0 45.264424 197.5308 - 150 0.99609985 43.726751 0 45.220807 197.50623 - 200 1.0016604 43.720283 0 45.22268 197.81129 - 250 1.0054979 43.718568 0 45.22672 195.79405 - 300 0.9997618 43.716617 0 45.216166 197.84788 - 350 0.99170101 43.72093 0 45.208389 196.07711 - 400 1.0043692 43.71648 0 45.22294 199.55247 - 450 1.0086263 43.709988 0 45.222833 198.20516 - 500 1.0029076 43.717879 0 45.222146 197.26281 -Loop time of 24.5533 on 4 procs for 500 steps with 16000 atoms - -Performance: 17594.412 tau/day, 20.364 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 22.236 | 22.418 | 22.736 | 4.0 | 91.30 -Neigh | 1.2759 | 1.2883 | 1.3077 | 1.1 | 5.25 -Comm | 0.35749 | 0.69526 | 0.88462 | 24.1 | 2.83 -Output | 0.00043321 | 0.00050318 | 0.00070691 | 0.0 | 0.00 -Modify | 0.11555 | 0.11648 | 0.11888 | 0.4 | 0.47 -Other | | 0.03473 | | | 0.14 - -Nlocal: 4000 ave 4012 max 3982 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Nghost: 5986.25 ave 6016 max 5956 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 187309 ave 188264 max 186087 min -Histogram: 1 0 0 0 1 0 0 1 0 1 - -Total # of neighbors = 749235 -Ave neighs/atom = 46.8272 -Neighbor list builds = 180 -Dangerous builds = 0 -reset_timestep 0 - -compute cc1 all tdpd/cc/atom 1 -compute cc2 all tdpd/cc/atom 2 -compute bin all chunk/atom bin/1d y 0.0 1.0 -fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile - -run 100 -Per MPI rank memory allocation (min/avg/max) = 5.065 | 5.074 | 5.082 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.0029076 43.717879 0 45.222146 198.45789 - 50 1.0077982 43.713264 0 45.224867 196.56183 - 100 1.0036823 43.708022 0 45.213451 196.00815 -Loop time of 4.79577 on 4 procs for 100 steps with 16000 atoms - -Performance: 18015.870 tau/day, 20.852 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.3481 | 4.39 | 4.4398 | 1.7 | 91.54 -Neigh | 0.25477 | 0.25675 | 0.25963 | 0.4 | 5.35 -Comm | 0.059327 | 0.11194 | 0.15608 | 11.0 | 2.33 -Output | 0.00011206 | 0.00011748 | 0.00011992 | 0.0 | 0.00 -Modify | 0.030417 | 0.030622 | 0.030739 | 0.1 | 0.64 -Other | | 0.006301 | | | 0.13 - -Nlocal: 4000 ave 4010 max 3987 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Nghost: 5985.25 ave 6025 max 5959 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 187304 ave 188092 max 186449 min -Histogram: 1 0 0 0 0 2 0 0 0 1 - -Total # of neighbors = 749216 -Ave neighs/atom = 46.826 -Neighbor list builds = 38 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:29 diff --git a/examples/PACKAGES/dpd-meso/tdpd/log.21Apr23.tdpd-region.g++.1 b/examples/PACKAGES/dpd-meso/tdpd/log.21Apr23.tdpd-region.g++.1 new file mode 100644 index 0000000000..bb5278b93b --- /dev/null +++ b/examples/PACKAGES/dpd-meso/tdpd/log.21Apr23.tdpd-region.g++.1 @@ -0,0 +1,174 @@ +LAMMPS (28 Mar 2023 - Development) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +######################################################################## +### Pure diffusion with a reaction source term analog of a periodic ### +### Poiseuille flow problem using transport DPD (tDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### tDPD system setup follows Fig.1 in the publication: ### +### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### +### "Transport dissipative particle dynamics model for mesoscopic ### +### advection-diffusion-reaction problems. J. Chem. Phys., ### +### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style tdpd 2 +comm_modify vel yes + +region tdpd block -10 10 -10 10 -5 5 units box +create_box 1 tdpd +Created orthogonal box = (-10 -10 -5) to (10 10 5) + 1 by 1 by 1 MPI processor grid +create_atoms 1 random 16000 276438 NULL +Created 16000 atoms + using lattice units in orthogonal box = (-10 -10 -5) to (10 10 5) + create_atoms CPU = 0.002 seconds +mass 1 1.0 +set atom * cc 1 1.0 +Setting atom values ... + 16000 settings made for cc index 1 +set atom * cc 2 1.0 +Setting atom values ... + 16000 settings made for cc index 2 + +pair_style tdpd 1.0 1.58 9872598 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 + +compute mythermo all temp +thermo 50 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +region upper block -10.0 10.0 0.0 10.0 -5.0 5.0 +region lower block -10.0 10.0 -10.0 0.0 -5.0 5.0 + +fix mvv all mvv/tdpd 0.5 +fix upper1 all tdpd/source 1 region upper 0.01 +fix lower1 all tdpd/source 1 region lower -0.01 +fix upper2 all tdpd/source 2 region upper -0.01 +fix lower2 all tdpd/source 2 region lower 0.01 + +timestep 0.01 +run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair tdpd command: doi:10.1063/1.4923254 + +@Article{ZLi2015_JCP, + author = {Li, Z. and Yazdani, A. and Tartakovsky, A. and Karniadakis, G. E.}, + title = {Transport Dissipative Particle Dynamics Model for Mesoscopic Advection-Diffusion-Reaction Problems}, + journal = {The Journal of Chemical Physics}, + year = {2015}, + volume = {143}, + number = {1}, + pages = {014101} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.78 + ghost atom cutoff = 1.78 + binsize = 0.89, bins = 23 23 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tdpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.51 | 12.51 | 12.51 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 48.942039 0 50.441946 201.70031 + 50 1.011026 43.947278 0 45.463722 194.91628 + 100 1.0038328 43.75705 0 45.262706 197.34972 + 150 1.0024595 43.731513 0 45.235109 196.71302 + 200 0.99175816 43.70274 0 45.190285 194.60811 + 250 0.99533515 43.714618 0 45.207528 197.48663 + 300 0.99335422 43.711138 0 45.201076 196.84197 + 350 1.0012089 43.71311 0 45.214829 193.04504 + 400 1.0085738 43.717565 0 45.230331 197.2073 + 450 0.99147043 43.722807 0 45.209919 200.14351 + 500 1.0005014 43.717024 0 45.217682 197.81942 +Loop time of 60.8937 on 1 procs for 500 steps with 16000 atoms + +Performance: 7094.326 tau/day, 8.211 timesteps/s, 131.376 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 54.659 | 54.659 | 54.659 | 0.0 | 89.76 +Neigh | 5.4068 | 5.4068 | 5.4068 | 0.0 | 8.88 +Comm | 0.3543 | 0.3543 | 0.3543 | 0.0 | 0.58 +Output | 0.000998 | 0.000998 | 0.000998 | 0.0 | 0.00 +Modify | 0.40125 | 0.40125 | 0.40125 | 0.0 | 0.66 +Other | | 0.0716 | | | 0.12 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14049 ave 14049 max 14049 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 749053 ave 749053 max 749053 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 749053 +Ave neighs/atom = 46.815812 +Neighbor list builds = 184 +Dangerous builds = 0 +reset_timestep 0 + +compute cc1 all tdpd/cc/atom 1 +compute cc2 all tdpd/cc/atom 2 +compute bin all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile + +run 100 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 13.01 | 13.01 | 13.01 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1.0005014 43.717024 0 45.217682 199.49297 + 50 0.99569204 43.716832 0 45.210276 197.52311 + 100 0.99430734 43.714806 0 45.206174 197.74323 +Loop time of 13.6219 on 1 procs for 100 steps with 16000 atoms + +Performance: 6342.747 tau/day, 7.341 timesteps/s, 117.458 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 12.231 | 12.231 | 12.231 | 0.0 | 89.79 +Neigh | 1.1657 | 1.1657 | 1.1657 | 0.0 | 8.56 +Comm | 0.08547 | 0.08547 | 0.08547 | 0.0 | 0.63 +Output | 0.00018984 | 0.00018984 | 0.00018984 | 0.0 | 0.00 +Modify | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.90 +Other | | 0.01695 | | | 0.12 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14065 ave 14065 max 14065 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 749621 ave 749621 max 749621 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 749621 +Ave neighs/atom = 46.851312 +Neighbor list builds = 36 +Dangerous builds = 0 +Total wall time: 0:01:14 diff --git a/examples/PACKAGES/dpd-meso/tdpd/log.21Apr23.tdpd-region.g++.4 b/examples/PACKAGES/dpd-meso/tdpd/log.21Apr23.tdpd-region.g++.4 new file mode 100644 index 0000000000..a0badc6442 --- /dev/null +++ b/examples/PACKAGES/dpd-meso/tdpd/log.21Apr23.tdpd-region.g++.4 @@ -0,0 +1,174 @@ +LAMMPS (28 Mar 2023 - Development) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +######################################################################## +### Pure diffusion with a reaction source term analog of a periodic ### +### Poiseuille flow problem using transport DPD (tDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### tDPD system setup follows Fig.1 in the publication: ### +### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### +### "Transport dissipative particle dynamics model for mesoscopic ### +### advection-diffusion-reaction problems. J. Chem. Phys., ### +### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style tdpd 2 +comm_modify vel yes + +region tdpd block -10 10 -10 10 -5 5 units box +create_box 1 tdpd +Created orthogonal box = (-10 -10 -5) to (10 10 5) + 2 by 2 by 1 MPI processor grid +create_atoms 1 random 16000 276438 NULL +Created 16000 atoms + using lattice units in orthogonal box = (-10 -10 -5) to (10 10 5) + create_atoms CPU = 0.002 seconds +mass 1 1.0 +set atom * cc 1 1.0 +Setting atom values ... + 16000 settings made for cc index 1 +set atom * cc 2 1.0 +Setting atom values ... + 16000 settings made for cc index 2 + +pair_style tdpd 1.0 1.58 9872598 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 + +compute mythermo all temp +thermo 50 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +region upper block -10.0 10.0 0.0 10.0 -5.0 5.0 +region lower block -10.0 10.0 -10.0 0.0 -5.0 5.0 + +fix mvv all mvv/tdpd 0.5 +fix upper1 all tdpd/source 1 region upper 0.01 +fix lower1 all tdpd/source 1 region lower -0.01 +fix upper2 all tdpd/source 2 region upper -0.01 +fix lower2 all tdpd/source 2 region lower 0.01 + +timestep 0.01 +run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair tdpd command: doi:10.1063/1.4923254 + +@Article{ZLi2015_JCP, + author = {Li, Z. and Yazdani, A. and Tartakovsky, A. and Karniadakis, G. E.}, + title = {Transport Dissipative Particle Dynamics Model for Mesoscopic Advection-Diffusion-Reaction Problems}, + journal = {The Journal of Chemical Physics}, + year = {2015}, + volume = {143}, + number = {1}, + pages = {014101} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.78 + ghost atom cutoff = 1.78 + binsize = 0.89, bins = 23 23 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tdpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.337 | 5.351 | 5.36 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 48.942039 0 50.441946 199.59508 + 50 1.0164166 43.95706 0 45.48159 198.02944 + 100 0.99583217 43.760777 0 45.254431 198.26943 + 150 1.0025022 43.730114 0 45.233774 198.402 + 200 0.99563635 43.72379 0 45.217151 197.6948 + 250 1.0117752 43.724349 0 45.241917 195.70427 + 300 0.98950567 43.72333 0 45.207496 197.582 + 350 0.99351667 43.719413 0 45.209595 194.69504 + 400 1.0050663 43.715857 0 45.223362 198.50199 + 450 1.003148 43.712337 0 45.216965 196.26462 + 500 0.99888463 43.712357 0 45.21059 195.78645 +Loop time of 22.3891 on 4 procs for 500 steps with 16000 atoms + +Performance: 19295.099 tau/day, 22.332 timesteps/s, 357.317 katom-step/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 17.856 | 18.173 | 18.45 | 5.1 | 81.17 +Neigh | 1.6551 | 1.6692 | 1.6857 | 0.8 | 7.46 +Comm | 2.0487 | 2.343 | 2.6753 | 14.8 | 10.46 +Output | 0.00071266 | 0.0011251 | 0.0019874 | 1.5 | 0.01 +Modify | 0.13934 | 0.14111 | 0.14281 | 0.3 | 0.63 +Other | | 0.06188 | | | 0.28 + +Nlocal: 4000 ave 4013 max 3992 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Nghost: 5990 ave 6012 max 5980 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Neighs: 187350 ave 188412 max 186633 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 749401 +Ave neighs/atom = 46.837562 +Neighbor list builds = 182 +Dangerous builds = 0 +reset_timestep 0 + +compute cc1 all tdpd/cc/atom 1 +compute cc2 all tdpd/cc/atom 2 +compute bin all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile + +run 100 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.588 | 5.602 | 5.61 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.99888463 43.712357 0 45.21059 197.42728 + 50 1.0015386 43.71567 0 45.217884 198.28372 + 100 1.0053363 43.718221 0 45.226131 195.45072 +Loop time of 3.97512 on 4 procs for 100 steps with 16000 atoms + +Performance: 21735.219 tau/day, 25.157 timesteps/s, 402.504 katom-step/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0699 | 3.1608 | 3.2663 | 4.0 | 79.51 +Neigh | 0.28562 | 0.29 | 0.29411 | 0.6 | 7.30 +Comm | 0.36815 | 0.47529 | 0.56754 | 10.4 | 11.96 +Output | 0.00012585 | 0.0001705 | 0.00018551 | 0.0 | 0.00 +Modify | 0.039921 | 0.040036 | 0.04031 | 0.1 | 1.01 +Other | | 0.008843 | | | 0.22 + +Nlocal: 4000 ave 4024 max 3988 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Nghost: 5977 ave 6004 max 5941 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 187313 ave 188798 max 186723 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 749253 +Ave neighs/atom = 46.828313 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:26 diff --git a/examples/PACKAGES/dpd-meso/tdpd/log.21Apr23.tdpd.g++.1 b/examples/PACKAGES/dpd-meso/tdpd/log.21Apr23.tdpd.g++.1 new file mode 100644 index 0000000000..c9f919bdde --- /dev/null +++ b/examples/PACKAGES/dpd-meso/tdpd/log.21Apr23.tdpd.g++.1 @@ -0,0 +1,171 @@ +LAMMPS (28 Mar 2023 - Development) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +######################################################################## +### Pure diffusion with a reaction source term analog of a periodic ### +### Poiseuille flow problem using transport DPD (tDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### tDPD system setup follows Fig.1 in the publication: ### +### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### +### "Transport dissipative particle dynamics model for mesoscopic ### +### advection-diffusion-reaction problems. J. Chem. Phys., ### +### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style tdpd 2 +comm_modify vel yes + +region tdpd block -10 10 -10 10 -5 5 units box +create_box 1 tdpd +Created orthogonal box = (-10 -10 -5) to (10 10 5) + 1 by 1 by 1 MPI processor grid +create_atoms 1 random 16000 276438 NULL +Created 16000 atoms + using lattice units in orthogonal box = (-10 -10 -5) to (10 10 5) + create_atoms CPU = 0.002 seconds +mass 1 1.0 +set atom * cc 1 1.0 +Setting atom values ... + 16000 settings made for cc index 1 +set atom * cc 2 1.0 +Setting atom values ... + 16000 settings made for cc index 2 + +pair_style tdpd 1.0 1.58 9872598 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 + +compute mythermo all temp +thermo 50 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/tdpd 0.5 +fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 +fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01 +fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01 + +timestep 0.01 +run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair tdpd command: doi:10.1063/1.4923254 + +@Article{ZLi2015_JCP, + author = {Li, Z. and Yazdani, A. and Tartakovsky, A. and Karniadakis, G. E.}, + title = {Transport Dissipative Particle Dynamics Model for Mesoscopic Advection-Diffusion-Reaction Problems}, + journal = {The Journal of Chemical Physics}, + year = {2015}, + volume = {143}, + number = {1}, + pages = {014101} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.78 + ghost atom cutoff = 1.78 + binsize = 0.89, bins = 23 23 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tdpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.51 | 12.51 | 12.51 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 48.942039 0 50.441946 201.70031 + 50 1.011026 43.947278 0 45.463722 194.91628 + 100 1.0038328 43.75705 0 45.262706 197.34972 + 150 1.0024595 43.731513 0 45.235109 196.71302 + 200 0.99175816 43.70274 0 45.190285 194.60811 + 250 0.99533515 43.714618 0 45.207528 197.48663 + 300 0.99335422 43.711138 0 45.201076 196.84197 + 350 1.0012089 43.71311 0 45.214829 193.04504 + 400 1.0085738 43.717565 0 45.230331 197.2073 + 450 0.99147043 43.722807 0 45.209919 200.14351 + 500 1.0005014 43.717024 0 45.217682 197.81942 +Loop time of 59.9704 on 1 procs for 500 steps with 16000 atoms + +Performance: 7203.552 tau/day, 8.337 timesteps/s, 133.399 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 53.892 | 53.892 | 53.892 | 0.0 | 89.86 +Neigh | 5.3558 | 5.3558 | 5.3558 | 0.0 | 8.93 +Comm | 0.34774 | 0.34774 | 0.34774 | 0.0 | 0.58 +Output | 0.00089543 | 0.00089543 | 0.00089543 | 0.0 | 0.00 +Modify | 0.30481 | 0.30481 | 0.30481 | 0.0 | 0.51 +Other | | 0.06955 | | | 0.12 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14049 ave 14049 max 14049 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 749053 ave 749053 max 749053 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 749053 +Ave neighs/atom = 46.815812 +Neighbor list builds = 184 +Dangerous builds = 0 +reset_timestep 0 + +compute cc1 all tdpd/cc/atom 1 +compute cc2 all tdpd/cc/atom 2 +compute bin all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile + +run 100 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 13.01 | 13.01 | 13.01 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1.0005014 43.717024 0 45.217682 199.49297 + 50 0.99569204 43.716832 0 45.210276 197.52311 + 100 0.99430734 43.714806 0 45.206174 197.74323 +Loop time of 12.1636 on 1 procs for 100 steps with 16000 atoms + +Performance: 7103.169 tau/day, 8.221 timesteps/s, 131.540 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.931 | 10.931 | 10.931 | 0.0 | 89.87 +Neigh | 1.0581 | 1.0581 | 1.0581 | 0.0 | 8.70 +Comm | 0.071199 | 0.071199 | 0.071199 | 0.0 | 0.59 +Output | 0.00016157 | 0.00016157 | 0.00016157 | 0.0 | 0.00 +Modify | 0.088319 | 0.088319 | 0.088319 | 0.0 | 0.73 +Other | | 0.01448 | | | 0.12 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14065 ave 14065 max 14065 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 749621 ave 749621 max 749621 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 749621 +Ave neighs/atom = 46.851312 +Neighbor list builds = 36 +Dangerous builds = 0 +Total wall time: 0:01:12 diff --git a/examples/PACKAGES/dpd-meso/tdpd/log.21Apr23.tdpd.g++.4 b/examples/PACKAGES/dpd-meso/tdpd/log.21Apr23.tdpd.g++.4 new file mode 100644 index 0000000000..afa63967fb --- /dev/null +++ b/examples/PACKAGES/dpd-meso/tdpd/log.21Apr23.tdpd.g++.4 @@ -0,0 +1,171 @@ +LAMMPS (28 Mar 2023 - Development) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +######################################################################## +### Pure diffusion with a reaction source term analog of a periodic ### +### Poiseuille flow problem using transport DPD (tDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### tDPD system setup follows Fig.1 in the publication: ### +### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### +### "Transport dissipative particle dynamics model for mesoscopic ### +### advection-diffusion-reaction problems. J. Chem. Phys., ### +### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style tdpd 2 +comm_modify vel yes + +region tdpd block -10 10 -10 10 -5 5 units box +create_box 1 tdpd +Created orthogonal box = (-10 -10 -5) to (10 10 5) + 2 by 2 by 1 MPI processor grid +create_atoms 1 random 16000 276438 NULL +Created 16000 atoms + using lattice units in orthogonal box = (-10 -10 -5) to (10 10 5) + create_atoms CPU = 0.002 seconds +mass 1 1.0 +set atom * cc 1 1.0 +Setting atom values ... + 16000 settings made for cc index 1 +set atom * cc 2 1.0 +Setting atom values ... + 16000 settings made for cc index 2 + +pair_style tdpd 1.0 1.58 9872598 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 + +compute mythermo all temp +thermo 50 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/tdpd 0.5 +fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 +fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01 +fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01 + +timestep 0.01 +run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair tdpd command: doi:10.1063/1.4923254 + +@Article{ZLi2015_JCP, + author = {Li, Z. and Yazdani, A. and Tartakovsky, A. and Karniadakis, G. E.}, + title = {Transport Dissipative Particle Dynamics Model for Mesoscopic Advection-Diffusion-Reaction Problems}, + journal = {The Journal of Chemical Physics}, + year = {2015}, + volume = {143}, + number = {1}, + pages = {014101} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.78 + ghost atom cutoff = 1.78 + binsize = 0.89, bins = 23 23 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tdpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.337 | 5.351 | 5.36 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 48.942039 0 50.441946 199.59508 + 50 1.0164166 43.95706 0 45.48159 198.02944 + 100 0.99583217 43.760777 0 45.254431 198.26943 + 150 1.0025022 43.730114 0 45.233774 198.402 + 200 0.99563635 43.72379 0 45.217151 197.6948 + 250 1.0117752 43.724349 0 45.241917 195.70427 + 300 0.98950567 43.72333 0 45.207496 197.582 + 350 0.99351667 43.719413 0 45.209595 194.69504 + 400 1.0050663 43.715857 0 45.223362 198.50199 + 450 1.003148 43.712337 0 45.216965 196.26462 + 500 0.99888463 43.712357 0 45.21059 195.78645 +Loop time of 16.464 on 4 procs for 500 steps with 16000 atoms + +Performance: 26239.140 tau/day, 30.369 timesteps/s, 485.910 katom-step/s +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.166 | 14.302 | 14.373 | 2.1 | 86.87 +Neigh | 1.406 | 1.4132 | 1.4179 | 0.4 | 8.58 +Comm | 0.53805 | 0.61257 | 0.75493 | 10.7 | 3.72 +Output | 0.00041375 | 0.00062178 | 0.00091415 | 0.0 | 0.00 +Modify | 0.088249 | 0.089209 | 0.090198 | 0.2 | 0.54 +Other | | 0.04683 | | | 0.28 + +Nlocal: 4000 ave 4013 max 3992 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Nghost: 5990 ave 6012 max 5980 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Neighs: 187350 ave 188412 max 186633 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 749401 +Ave neighs/atom = 46.837562 +Neighbor list builds = 182 +Dangerous builds = 0 +reset_timestep 0 + +compute cc1 all tdpd/cc/atom 1 +compute cc2 all tdpd/cc/atom 2 +compute bin all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile + +run 100 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.588 | 5.602 | 5.61 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.99888463 43.712357 0 45.21059 197.42728 + 50 1.0015386 43.71567 0 45.217884 198.28372 + 100 1.0053363 43.718221 0 45.226131 195.45072 +Loop time of 3.09095 on 4 procs for 100 steps with 16000 atoms + +Performance: 27952.588 tau/day, 32.353 timesteps/s, 517.641 katom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.6867 | 2.6999 | 2.7131 | 0.8 | 87.35 +Neigh | 0.2523 | 0.25332 | 0.25501 | 0.2 | 8.20 +Comm | 0.087738 | 0.10048 | 0.11401 | 4.0 | 3.25 +Output | 0.00014184 | 0.00015461 | 0.00015946 | 0.0 | 0.01 +Modify | 0.028066 | 0.028154 | 0.02831 | 0.1 | 0.91 +Other | | 0.008906 | | | 0.29 + +Nlocal: 4000 ave 4024 max 3988 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Nghost: 5977 ave 6004 max 5941 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 187313 ave 188798 max 186723 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 749253 +Ave neighs/atom = 46.828313 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:19 diff --git a/examples/PACKAGES/mdi/README b/examples/PACKAGES/mdi/README deleted file mode 100644 index 086341f785..0000000000 --- a/examples/PACKAGES/mdi/README +++ /dev/null @@ -1,24 +0,0 @@ -This dir contains scripts that demonstrate how to use LAMMPS as an -MDI engine. LAMMPS as an engine performs the MD timestepping. -The driver is a simple Python script. Every timestep the driver -sends one or more commands to LAMMPS. - --------------- - -The Script.sh file has comands to perform some very simple example -runs. - --------------- - -More complex calculations using LAMMPS as an MDI engine will -typically require the use of an MDI driver. Several MDI drivers -support calculations with LAMMPS, and include: - -Ab Initio Molecular Dynamics (AIMD) Driver: -https://github.com/MolSSI-MDI/MDI_AIMD_Driver - -Nudged Elastic Band (NEB) Driver: -https://github.com/MolSSI-MDI/MDI_NEB_Driver - -Metadynamics Driver: -https://github.com/MolSSI-MDI/MDI_Metadynamics diff --git a/examples/PACKAGES/mdi/Script.sh b/examples/PACKAGES/mdi/Script.sh deleted file mode 100644 index 9e3f6e5f62..0000000000 --- a/examples/PACKAGES/mdi/Script.sh +++ /dev/null @@ -1,16 +0,0 @@ -#!/bin/bash -# sample launch scripts - - -# TCP, running LAMMPS on one proc - -python driver.py -mdi "-name driver -role DRIVER -method TCP -port 8021" & -../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method TCP -port 8021 -hostname localhost" -in lammps.in > lammps.out & -wait - - -# TCP, running LAMMPS on two procs - -python driver.py -mdi "-name driver -role DRIVER -method TCP -port 8021" & -mpiexec -n 2 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method TCP -port 8021 -hostname localhost" -in lammps.in > lammps.out & -wait diff --git a/examples/PACKAGES/mdi/driver.py b/examples/PACKAGES/mdi/driver.py deleted file mode 100644 index 934f6f7be1..0000000000 --- a/examples/PACKAGES/mdi/driver.py +++ /dev/null @@ -1,24 +0,0 @@ -import sys -import mdi - -use_mpi4py = False -try: - from mpi4py import MPI - use_mpi4py = True -except: - pass - -# Initialize the MDI Library -mdi.MDI_Init(sys.argv[2]) - -# Connect to the engine -comm = mdi.MDI_Accept_communicator() - -# Determine the name of the engine -mdi.MDI_Send_Command("FNAME command to specify an alternate -filename to use instead of latte.in. - -By default LATTE writes out a log.latte file with info about its -calculations. An "OUTFILE= logfile" setting in latte.in can rename -this file. - ---------- -Run example #1: AIMD - -* Run with MPI: 1 proc each - -mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \ - -in in.aimd -log log.aimd.lammps.mpi : \ - -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI" - -* Run with MPI: 2 procs for LAMMPS, 1 for LATTE - -mpirun -np 2 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \ - -in in.aimd -log log.aimd.lammps.mpi : \ - -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI" - -* Run in plugin mode: 1 proc - -lmp_mpi -mdi \ - "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \ - -in in.aimd.plugin -log log.aimd.lammps.plugin - -NOTE: The -plugin_path needs to point to where LATTE was built in step -(2). - ---------- -Run example #2: sequence of configurations - -* Run with MPI: 1 proc each - -mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \ - -in in.series -log log.series.lammps.mpi : \ - -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI" - -* Run with MPI: 2 procs for LAMMPS, 1 for LATTE - -mpirun -np 2 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \ - -in in.series -log log.series.lammps.mpi : \ - -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI" - -* Run in plugin mode: 1 proc - -lmp_mpi -mdi \ - "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \ - -in in.series.plugin -log log.series.lammps.plugin - -NOTE: The -plugin_path needs to point to where LATTE was built in step -(2). diff --git a/examples/QM/LATTE/dump.8Sep22.aimd.mpi.1 b/examples/QM/LATTE/dump.8Sep22.aimd.mpi.1 deleted file mode 100644 index 38b5f894c1..0000000000 --- a/examples/QM/LATTE/dump.8Sep22.aimd.mpi.1 +++ /dev/null @@ -1,315 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -6 -ITEM: BOX BOUNDS xy xz yz pp pp pp -0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16 -0.0000000000000000e+00 5.4000000000000004e+00 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3.3065463576978537e-16 -0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 -0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 -ITEM: ATOMS id type x y z fx fy fz -1 1 2.7 2.7 0 -2.27066e-14 -1.33391e-14 2.31141e-14 -2 2 1.35 4.05 1.35 2.35473 2.21578e-14 7.40069e-15 -3 2 4.05 4.05 1.35 -2.35473 2.97071e-15 -2.01341e-14 -4 1 2.7 1.65327e-16 2.7 -2.90278e-14 6.77422e-15 2.86766e-15 -5 2 1.35 1.35 4.05 2.35473 5.79901e-15 -1.19594e-14 -6 2 4.05 1.35 4.05 -2.35473 -1.38761e-14 1.09382e-14 diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.1.3uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.3uo2 deleted file mode 100644 index 1a275b6e18..0000000000 --- a/examples/QM/LATTE/dump.8Sep22.series.mpi.1.3uo2 +++ /dev/null @@ -1,18 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -9 -ITEM: BOX BOUNDS xy xz yz pp pp pp -0.0000000000000000e+00 1.6199999999999999e+01 3.3065463576978537e-16 -0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 -0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 -ITEM: ATOMS id type x y z fx fy fz -1 1 2.7 2.7 0 -1.27436e-13 0.760572 0.760572 -2 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901 -3 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901 -4 1 2.7 1.65327e-16 2.7 -8.06311e-14 -1.57101 -1.57101 -5 2 1.35 1.35 4.05 2.79365 0.684734 0.684734 -6 2 4.05 1.35 4.05 -2.79365 0.684734 0.684734 -7 1 2.7 2.7 0 -1.30843e-13 0.760572 0.760572 -8 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901 -9 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901 diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.1.4uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.4uo2 deleted file mode 100644 index 3b9e4eeb3f..0000000000 --- a/examples/QM/LATTE/dump.8Sep22.series.mpi.1.4uo2 +++ /dev/null @@ -1,21 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -12 -ITEM: BOX BOUNDS xy xz yz pp pp pp -0.0000000000000000e+00 1.0800000000000001e+01 6.6130927153957075e-16 -0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16 -0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 -ITEM: ATOMS id type x y z fx fy fz -1 1 2.7 8.1 0 -0.433947 2.16479 1.55466 -2 2 1.35 9.45 1.35 1.64718 -0.119006 0.375837 -3 2 4.05 9.45 1.35 0.999862 -1.02573 0.037629 -4 1 5.4 8.1 2.7 0.433947 2.16479 1.55466 -5 2 4.05 9.45 4.05 -0.999862 -1.02573 0.037629 -6 2 6.75 9.45 4.05 -1.64718 -0.119006 0.375837 -7 1 2.7 1.65327e-16 2.7 -0.211437 1.63064 -0.0728897 -8 2 1.35 1.35 4.05 0.461807 -1.3955 -1.94959 -9 2 4.05 1.35 4.05 0.708573 -1.2552 0.0543549 -10 1 5.4 0 0 0.211437 1.63064 -0.0728897 -11 2 4.05 1.35 1.35 -0.708573 -1.2552 0.0543549 -12 2 6.75 1.35 1.35 -0.461807 -1.3955 -1.94959 diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.2uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.2uo2 deleted file mode 100644 index a44cbc396e..0000000000 --- a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.2uo2 +++ /dev/null @@ -1,15 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -6 -ITEM: BOX BOUNDS xy xz yz pp pp pp -0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16 -0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 -0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 -ITEM: ATOMS id type x y z fx fy fz -1 1 2.7 2.7 0 -2.27066e-14 -1.33391e-14 2.31141e-14 -2 2 1.35 4.05 1.35 2.35473 2.21578e-14 7.40069e-15 -3 2 4.05 4.05 1.35 -2.35473 2.97071e-15 -2.01341e-14 -4 1 2.7 1.65327e-16 2.7 -2.90278e-14 6.77422e-15 2.86766e-15 -5 2 1.35 1.35 4.05 2.35473 5.79901e-15 -1.19594e-14 -6 2 4.05 1.35 4.05 -2.35473 -1.38761e-14 1.09382e-14 diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.3uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.3uo2 deleted file mode 100644 index 1a275b6e18..0000000000 --- a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.3uo2 +++ /dev/null @@ -1,18 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -9 -ITEM: BOX BOUNDS xy xz yz pp pp pp -0.0000000000000000e+00 1.6199999999999999e+01 3.3065463576978537e-16 -0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 -0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 -ITEM: ATOMS id type x y z fx fy fz -1 1 2.7 2.7 0 -1.27436e-13 0.760572 0.760572 -2 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901 -3 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901 -4 1 2.7 1.65327e-16 2.7 -8.06311e-14 -1.57101 -1.57101 -5 2 1.35 1.35 4.05 2.79365 0.684734 0.684734 -6 2 4.05 1.35 4.05 -2.79365 0.684734 0.684734 -7 1 2.7 2.7 0 -1.30843e-13 0.760572 0.760572 -8 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901 -9 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901 diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2 deleted file mode 100644 index 3b9e4eeb3f..0000000000 --- a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2 +++ /dev/null @@ -1,21 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -12 -ITEM: BOX BOUNDS xy xz yz pp pp pp -0.0000000000000000e+00 1.0800000000000001e+01 6.6130927153957075e-16 -0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16 -0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 -ITEM: ATOMS id type x y z fx fy fz -1 1 2.7 8.1 0 -0.433947 2.16479 1.55466 -2 2 1.35 9.45 1.35 1.64718 -0.119006 0.375837 -3 2 4.05 9.45 1.35 0.999862 -1.02573 0.037629 -4 1 5.4 8.1 2.7 0.433947 2.16479 1.55466 -5 2 4.05 9.45 4.05 -0.999862 -1.02573 0.037629 -6 2 6.75 9.45 4.05 -1.64718 -0.119006 0.375837 -7 1 2.7 1.65327e-16 2.7 -0.211437 1.63064 -0.0728897 -8 2 1.35 1.35 4.05 0.461807 -1.3955 -1.94959 -9 2 4.05 1.35 4.05 0.708573 -1.2552 0.0543549 -10 1 5.4 0 0 0.211437 1.63064 -0.0728897 -11 2 4.05 1.35 1.35 -0.708573 -1.2552 0.0543549 -12 2 6.75 1.35 1.35 -0.461807 -1.3955 -1.94959 diff --git a/examples/QM/LATTE/dump.8Sep22.series.plugin.2uo2 b/examples/QM/LATTE/dump.8Sep22.series.plugin.2uo2 deleted file mode 100644 index a44cbc396e..0000000000 --- a/examples/QM/LATTE/dump.8Sep22.series.plugin.2uo2 +++ /dev/null @@ -1,15 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -6 -ITEM: BOX BOUNDS xy xz yz pp pp pp -0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16 -0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 -0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 -ITEM: ATOMS id type x y z fx fy fz -1 1 2.7 2.7 0 -2.27066e-14 -1.33391e-14 2.31141e-14 -2 2 1.35 4.05 1.35 2.35473 2.21578e-14 7.40069e-15 -3 2 4.05 4.05 1.35 -2.35473 2.97071e-15 -2.01341e-14 -4 1 2.7 1.65327e-16 2.7 -2.90278e-14 6.77422e-15 2.86766e-15 -5 2 1.35 1.35 4.05 2.35473 5.79901e-15 -1.19594e-14 -6 2 4.05 1.35 4.05 -2.35473 -1.38761e-14 1.09382e-14 diff --git a/examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2 b/examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2 deleted file mode 100644 index 1a275b6e18..0000000000 --- a/examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2 +++ /dev/null @@ -1,18 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -9 -ITEM: BOX BOUNDS xy xz yz pp pp pp -0.0000000000000000e+00 1.6199999999999999e+01 3.3065463576978537e-16 -0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 -0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 -ITEM: ATOMS id type x y z fx fy fz -1 1 2.7 2.7 0 -1.27436e-13 0.760572 0.760572 -2 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901 -3 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901 -4 1 2.7 1.65327e-16 2.7 -8.06311e-14 -1.57101 -1.57101 -5 2 1.35 1.35 4.05 2.79365 0.684734 0.684734 -6 2 4.05 1.35 4.05 -2.79365 0.684734 0.684734 -7 1 2.7 2.7 0 -1.30843e-13 0.760572 0.760572 -8 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901 -9 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901 diff --git a/examples/QM/LATTE/dump.8Sep22.series.plugin.4uo2 b/examples/QM/LATTE/dump.8Sep22.series.plugin.4uo2 deleted file mode 100644 index 3b9e4eeb3f..0000000000 --- a/examples/QM/LATTE/dump.8Sep22.series.plugin.4uo2 +++ /dev/null @@ -1,21 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -12 -ITEM: BOX BOUNDS xy xz yz pp pp pp -0.0000000000000000e+00 1.0800000000000001e+01 6.6130927153957075e-16 -0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16 -0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 -ITEM: ATOMS id type x y z fx fy fz -1 1 2.7 8.1 0 -0.433947 2.16479 1.55466 -2 2 1.35 9.45 1.35 1.64718 -0.119006 0.375837 -3 2 4.05 9.45 1.35 0.999862 -1.02573 0.037629 -4 1 5.4 8.1 2.7 0.433947 2.16479 1.55466 -5 2 4.05 9.45 4.05 -0.999862 -1.02573 0.037629 -6 2 6.75 9.45 4.05 -1.64718 -0.119006 0.375837 -7 1 2.7 1.65327e-16 2.7 -0.211437 1.63064 -0.0728897 -8 2 1.35 1.35 4.05 0.461807 -1.3955 -1.94959 -9 2 4.05 1.35 4.05 0.708573 -1.2552 0.0543549 -10 1 5.4 0 0 0.211437 1.63064 -0.0728897 -11 2 4.05 1.35 1.35 -0.708573 -1.2552 0.0543549 -12 2 6.75 1.35 1.35 -0.461807 -1.3955 -1.94959 diff --git a/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1 b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1 deleted file mode 100644 index 89ae638ae3..0000000000 --- a/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1 +++ /dev/null @@ -1,102 +0,0 @@ -LAMMPS (23 Jun 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode - -units metal -atom_style full -atom_modify sort 0 0.0 - -read_data 2uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 6 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.003 seconds - -velocity all create 300.0 87287 loop geom - -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.00025 - -fix 1 all nve - -fix 2 all mdi/qm virial yes elements 92 8 - -thermo_style custom step temp pe etotal press -thermo 1 - -dump 1 all custom 1 dump.aimd.mpi id type x y z vx vy vz fx fy fz - -run 20 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 6.489 | 6.489 | 6.489 Mbytes - Step Temp PotEng TotEng Press - 0 300 -50.539035 -50.345145 -120197.6 - 1 307.57345 -50.544722 -50.345937 -120123.27 - 2 316.3757 -50.551342 -50.346868 -120035.12 - 3 326.39203 -50.558885 -50.347938 -119933.11 - 4 337.60559 -50.567341 -50.349146 -119817.17 - 5 349.99734 -50.576697 -50.350493 -119687.24 - 6 363.54606 -50.586939 -50.351979 -119543.23 - 7 378.22834 -50.598054 -50.353605 -119385.07 - 8 394.0186 -50.610024 -50.355369 -119212.67 - 9 410.88903 -50.622831 -50.357273 -119025.94 - 10 428.80963 -50.636457 -50.359317 -118824.77 - 11 447.74819 -50.65088 -50.3615 -118609.06 - 12 467.67027 -50.666079 -50.363823 -118378.7 - 13 488.53922 -50.68203 -50.366287 -118133.58 - 14 510.31617 -50.698708 -50.36889 -117873.58 - 15 532.96002 -50.716086 -50.371633 -117598.57 - 16 556.42747 -50.734137 -50.374517 -117308.44 - 17 580.67298 -50.75283 -50.377541 -117003.05 - 18 605.64879 -50.772136 -50.380705 -116682.27 - 19 631.30497 -50.792023 -50.38401 -116345.95 - 20 657.58937 -50.812455 -50.387454 -115993.97 -Loop time of 3.40001 on 1 procs for 20 steps with 6 atoms - -Performance: 0.127 ns/day, 188.889 hours/ns, 5.882 timesteps/s -100.0% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 1.2223e-05 | 1.2223e-05 | 1.2223e-05 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 6.0971e-05 | 6.0971e-05 | 6.0971e-05 | 0.0 | 0.00 -Output | 0.0009257 | 0.0009257 | 0.0009257 | 0.0 | 0.03 -Modify | 3.3989 | 3.3989 | 3.3989 | 0.0 | 99.97 -Other | | 6.824e-05 | | | 0.00 - -Nlocal: 6 ave 6 max 6 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2 ave 2 max 2 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2 b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2 deleted file mode 100644 index 63baf71ec5..0000000000 --- a/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2 +++ /dev/null @@ -1,102 +0,0 @@ -LAMMPS (23 Jun 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode - -units metal -atom_style full -atom_modify sort 0 0.0 - -read_data 2uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 2 by 1 by 1 MPI processor grid - reading atoms ... - 6 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds - -velocity all create 300.0 87287 loop geom - -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.00025 - -fix 1 all nve - -fix 2 all mdi/qm virial yes elements 92 8 - -thermo_style custom step temp pe etotal press -thermo 1 - -dump 1 all custom 1 dump.aimd.mpi id type x y z vx vy vz fx fy fz - -run 20 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.485 | 5.987 | 6.489 Mbytes - Step Temp PotEng TotEng Press - 0 300 -50.539035 -50.345145 -120197.6 - 1 307.57345 -50.544722 -50.345937 -120123.27 - 2 316.3757 -50.551342 -50.346868 -120035.12 - 3 326.39203 -50.558885 -50.347938 -119933.11 - 4 337.60559 -50.567341 -50.349146 -119817.17 - 5 349.99734 -50.576697 -50.350493 -119687.24 - 6 363.54606 -50.586939 -50.351979 -119543.23 - 7 378.22834 -50.598054 -50.353605 -119385.07 - 8 394.0186 -50.610024 -50.355369 -119212.67 - 9 410.88903 -50.622831 -50.357273 -119025.94 - 10 428.80963 -50.636457 -50.359317 -118824.77 - 11 447.74819 -50.65088 -50.3615 -118609.06 - 12 467.67027 -50.666079 -50.363823 -118378.7 - 13 488.53922 -50.68203 -50.366287 -118133.58 - 14 510.31617 -50.698708 -50.36889 -117873.58 - 15 532.96002 -50.716086 -50.371633 -117598.57 - 16 556.42747 -50.734137 -50.374517 -117308.44 - 17 580.67298 -50.75283 -50.377541 -117003.05 - 18 605.64879 -50.772136 -50.380705 -116682.27 - 19 631.30497 -50.792023 -50.38401 -116345.95 - 20 657.58937 -50.812455 -50.387454 -115993.97 -Loop time of 25.2055 on 2 procs for 20 steps with 6 atoms - -Performance: 0.017 ns/day, 1400.306 hours/ns, 0.793 timesteps/s -99.9% CPU use with 2 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 1.746e-05 | 2.5213e-05 | 3.2966e-05 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 4.3862e-05 | 5.4267e-05 | 6.4671e-05 | 0.0 | 0.00 -Output | 0.001642 | 0.0018189 | 0.0019957 | 0.4 | 0.01 -Modify | 25.203 | 25.203 | 25.203 | 0.0 | 99.99 -Other | | 0.000307 | | | 0.00 - -Nlocal: 3 ave 6 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 1 ave 2 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:26 diff --git a/examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin b/examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin deleted file mode 100644 index 9f987d7311..0000000000 --- a/examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin +++ /dev/null @@ -1,103 +0,0 @@ -LAMMPS (23 Jun 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# AIMD test of two UO2 molecules with LATTE in MDI plugin mode - -units metal -atom_style full -atom_modify sort 0 0.0 - -read_data 2uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 6 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.004 seconds - -velocity all create 300.0 87287 loop geom - -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.00025 - -fix 1 all nve - -fix 2 all mdi/qm virial yes elements 92 8 - -thermo_style custom step temp pe etotal press -thermo 1 - -dump 1 all custom 1 dump.aimd.plugin id type x y z vx vy vz fx fy fz - -mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 20" -run 20 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 6.489 | 6.489 | 6.489 Mbytes - Step Temp PotEng TotEng Press - 0 300 -50.539035 -50.345145 -120197.6 - 1 307.57345 -50.544722 -50.345937 -120123.27 - 2 316.3757 -50.551342 -50.346868 -120035.12 - 3 326.39203 -50.558885 -50.347938 -119933.11 - 4 337.60559 -50.567341 -50.349146 -119817.17 - 5 349.99734 -50.576697 -50.350493 -119687.24 - 6 363.54606 -50.586939 -50.351979 -119543.23 - 7 378.22834 -50.598054 -50.353605 -119385.07 - 8 394.0186 -50.610024 -50.355369 -119212.67 - 9 410.88903 -50.622831 -50.357273 -119025.94 - 10 428.80963 -50.636457 -50.359317 -118824.77 - 11 447.74819 -50.65088 -50.3615 -118609.06 - 12 467.67027 -50.666079 -50.363823 -118378.7 - 13 488.53922 -50.68203 -50.366287 -118133.58 - 14 510.31617 -50.698708 -50.36889 -117873.58 - 15 532.96002 -50.716086 -50.371633 -117598.57 - 16 556.42747 -50.734137 -50.374517 -117308.44 - 17 580.67298 -50.75283 -50.377541 -117003.05 - 18 605.64879 -50.772136 -50.380705 -116682.27 - 19 631.30497 -50.792023 -50.38401 -116345.95 - 20 657.58937 -50.812455 -50.387454 -115993.97 -Loop time of 2.74435 on 1 procs for 20 steps with 6 atoms - -Performance: 0.157 ns/day, 152.464 hours/ns, 7.288 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 1.299e-05 | 1.299e-05 | 1.299e-05 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 7.9198e-05 | 7.9198e-05 | 7.9198e-05 | 0.0 | 0.00 -Output | 0.001118 | 0.001118 | 0.001118 | 0.0 | 0.04 -Modify | 2.743 | 2.743 | 2.743 | 0.0 | 99.95 -Other | | 0.0001456 | | | 0.01 - -Nlocal: 6 ave 6 max 6 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2 ave 2 max 2 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/QM/LATTE/log.8Sep22.aimd.latte.1 b/examples/QM/LATTE/log.8Sep22.aimd.latte.1 deleted file mode 100644 index 4ff1e29aeb..0000000000 --- a/examples/QM/LATTE/log.8Sep22.aimd.latte.1 +++ /dev/null @@ -1,12604 +0,0 @@ - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 1 - KON = 0 ... - Time get H 18.000000000000000 - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1179006122534787E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2447467007814534E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0816438347235344E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3541892482555884E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9509785697172717E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0217877225321459E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1283384995294270E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8857903898993342E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0564428112801458E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4925999542780843E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1018006857121954E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2562356612081444E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2673819033465250E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8097138121816485E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7242763888167829E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9047346227661919E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2786206882452475E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7955823320647823E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4199482018417697E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1259699044030569E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9473541806661672E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1213525421054413E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6749876171657831E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5266252177711408E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6132141087996672E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8856776106422899E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3055792151005505E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8426685193251302E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4730467321477647E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1777771564691619E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4182061727288158E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5321245240900225E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0242121402431792E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8184609591217509E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8542122204887619E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0830280817184530E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4662119013640904E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9728393274576206E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5781907292122810E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2625025691548331E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0099708624977666E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0795737655847688E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4635387486688956E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1707575776660519E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1365630032430545E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3092266038536877E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6473669700877167E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1178875764249483E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6943083824827454E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3554480871036390E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0843613340583147E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6749301075883523E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9399905822109531E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5520219532922965E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4416550437631486E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5533602726900426E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8427258325081084E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2876731620158353E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8449095584571751E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4879797394229399E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2002083771278649E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6816576977687419E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8105422129937097E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3016569740170780E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0846737931209418E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1030223663085508E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3112024233616921E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6724211732442882E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1570967234652016E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7412216113399381E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4056844577226002E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1348233464048008E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1638918675585046E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3998918104223321E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9749205583159437E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8257398077566904E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8987146844249310E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1509794773398880E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5465074493524753E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0575208203865714E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6626144905274032E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3443024471371245E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0871969990944308E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7865270614884139E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1010974878049637E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7389648588923592E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6419534882602420E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7562175592142921E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0372371284670407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4591439995447217E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9827472996780671E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6064927166326015E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3059553438665716E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0523804050421859E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5276230521458274E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 142.00000000000000 - Doing XBO ... - RESIDUE= 3.8005815116873233E-004 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 176.00000000000000 - Time for GETMDF = 176.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.005048920306102 2.0935268126760067 18.062222038862252 5.5709977791022096 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8578873450050475 LUMO= -4.0018256631440954 - EGAP= 1.8560616818609521 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 2 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2354266265797200E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3405462810540687E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1593385865170678E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4169822202652060E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4572542919246771E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4292955084366277E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4559609230998554E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1489679231122558E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2677255553027464E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6621470221589441E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2378126028145253E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3470694668473797E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1420826205814691E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5110026863980366E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2864668555742114E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3553730673041571E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6398126919069398E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0850622499013483E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6519403979620151E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3118814429891046E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0437127472950891E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3151132903580560E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6315202884581481E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2930499754300087E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2272985543156949E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3776910515204150E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6997799731365291E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1584966094501112E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7260801552509974E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3804986547238940E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1042323504462104E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8332865599838328E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0666313689571325E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6535855996742157E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5232618228752131E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6190273378089444E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8956188358186807E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3168514662330608E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8537901946835689E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4832944450482444E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1868548233096021E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4966544628150018E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5988152437034273E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0802738843790394E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8652144757355131E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8929816037480691E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1150418688952186E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4925664199315634E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9944845552899437E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5959376709062667E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2770324131494704E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0218557111585369E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1766842185970745E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5428460427341406E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2354922619457511E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1893655211566738E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3522802311836131E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6824724663754296E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1464927613124019E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7176182698364073E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3744312354901922E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0998120192340366E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8007934273548472E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0424044373851302E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6354143573855708E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5094483702712296E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6085534560470478E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9045665872473592E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3448964991956700E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8932266865334668E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5286127919011960E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2342682431665253E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9666053188229853E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0485174080990873E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4998117998982252E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2506776704319691E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2399528332737191E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4244385105353103E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7668534130498301E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2354118556222602E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8055001937966608E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4592549391068133E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1793566123685650E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5305985325921938E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7040596124788863E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2210236961846022E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0289772346445716E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0616399132886727E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2857050413781508E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6596502777920250E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1501689317915407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7308376953906190E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4063195052926858E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1362022434013852E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1693319603791679E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 131.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 160.00000000000000 - Time for GETMDF = 160.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.032690592773982 2.1046338692736910 18.052915274706507 5.5703897640696782 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8560004927566895 LUMO= -4.0001322257540428 - EGAP= 1.8558682670026467 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 3 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0101272192330146E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4685324517925746E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1985585638035783E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7679393803179408E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8567781548657347E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2690948087989984E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8443040460295386E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2842267395946116E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5490749567389521E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3502136362728585E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5055701399567809E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8990421547360192E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4556326212944448E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1261646950599946E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7784275739632989E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8838942954618787E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4237691996306125E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2891040054504614E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4014882348776254E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7034791358904187E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1523147536228748E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7157125040467847E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3690087716344834E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0931733372077090E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7340393566393004E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9811245755335705E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5818071258428859E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4640536902562644E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5707823269337524E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8566515408723347E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2855798200716038E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8288146368394820E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4634194396290212E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1710825831290350E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3717587446029427E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5000822641335674E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0023270953557528E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8037459721150810E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8445515437857125E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0769152137288813E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4625709715841992E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9709009069224237E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5774047579242279E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2624773826352964E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0104292225143752E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0870456109494171E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4725489190564645E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1803889400403591E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1462057343011338E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3184917258566315E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6560239119177709E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1258119042855128E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7014486264343986E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3618042693508414E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0899625424443116E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7238873902606429E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9824901416382090E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5887185990144417E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4731631732020105E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5803104925236084E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8656710338026414E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2936939014783775E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8358783382410593E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4694474526066870E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1761660534403973E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4142293960430834E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5352324380162372E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0314442329456597E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8277581932154590E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8642200550498274E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0930435990228489E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4971325007783207E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0164547809287114E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6283152604046336E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3149870081718973E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0620626600399419E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5778273373193770E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9287575676924007E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5972448897989580E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5214831878581663E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6522784796488850E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9510616172956361E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3838375717843974E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9266033213227729E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5569878719645658E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2580825270447349E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0168310637936884E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2183149174852588E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6394667541658237E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3695936585995696E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3461900745001003E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5116354268893701E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8351765379852623E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2929436127583358E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8532952950067738E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5030199307375369E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2111422975635833E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7744035087998782E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 135.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 164.00000000000000 - Time for GETMDF = 164.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.064518404473738 2.1175174146051221 18.042229576574641 5.5696743037874175 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8538274394796037 LUMO= -3.9981883568235874 - EGAP= 1.8556390826560163 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 4 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4205850064413328E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1311928160184852E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9522408197791865E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9428529829172998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6586674600170834E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8270936755555578E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2803393166451738E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1464709270550060E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6547561242424891E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9237470867069533E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6975529295601994E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8124484311309317E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1622590544367881E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6770542346056239E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3099688839779411E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0290018460912265E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1187193573528660E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4276057006873444E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1022495743513474E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0584271249644033E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2331752457759322E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5787858653147921E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0586960165491774E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6446197725450418E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3145074711173876E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0510662877161181E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4066917389602480E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7253777156217609E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3812236093797594E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3062603833909918E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4463623168612401E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7583719566237619E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2078438264294675E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7672654502032259E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4146495117550728E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1324169502113790E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0650859707608333E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2567770703635404E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8092575794255197E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6505196671375870E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7229368454738676E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9803867951372354E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3859539366455351E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9100892689749571E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5291399901862235E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2241726876638381E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8003131832058443E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8458306740358807E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2811583712019115E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0285432262597851E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0257448485903069E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2229406254913329E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5802394221230429E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0657101584831139E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6537912816971811E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3240182950013946E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0600070821098484E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4864497651437887E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7943068948750351E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4395832282949641E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3550114625645620E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4866889375706478E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7915214584339765E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2349617712080772E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7893846404604119E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4326386743590547E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1470187022410983E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1834984061733849E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3528605426531612E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8870130992261238E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7134274261395603E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7737946101401576E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0216629198775991E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4193047565290726E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9430212994109297E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5693091270918558E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2674128413436847E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0237422021219800E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2698292658278660E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6810112997472970E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3967941227028859E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3602788046825935E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5235592221738443E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8469782087370277E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3006041516282494E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8598900197730472E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5025758415276869E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2151724071429726E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8202557197168971E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9338757785762937E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4155347700989296E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1888493501905941E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1985304122249545E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3988367675874542E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7440272276635369E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2177815139912127E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7906787164179150E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4507284262776921E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1702860902573775E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5368157815300947E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 138.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 17.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 168.00000000000000 - Time for GETMDF = 168.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.100522140146253 2.1321825101923064 18.030171510908211 5.5688493352269139 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8513680577887568 LUMO= -3.9959938633429508 - EGAP= 1.8553741944458060 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 5 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7201774728291541E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1101899992363107E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2703223110561765E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8406611876397054E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2820673766214004E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2684494787374998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5987696272783403E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1484845127147647E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3995327286423560E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2438808122222689E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7082868433423464E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5939286842912033E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7713223346026439E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1547756222095593E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6865596832604801E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3270371827589500E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0484548120470727E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3100026911475666E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6026695836551852E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2560035373794278E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1900168479269695E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3438791184225991E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6708253866525311E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1345831122454584E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7068160400368626E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3652617055992522E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0923514510707832E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7417271239509375E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9967871603182630E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6008018973763285E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4837308681433541E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5896934407197989E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8740660038550914E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3011899352720633E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8425558725443381E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4753615129592390E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1813638782776081E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4596439259575504E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5747898931055602E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0655508127283042E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8570563659922072E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8893663711903059E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1144906786906290E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4940060749933934E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9971474141122769E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5992810054044071E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2806824312150411E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0255576565754154E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2125991118786601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5766271095668571E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2665688476949413E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2174925773963423E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3774042895728940E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7046664685670407E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1659401827633928E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7345285874270644E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3890539385386091E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1123944654300999E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9084097876224178E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1341785812251146E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7133546782495159E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5755170763328579E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6642944234444030E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9345772478706067E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3501904866662926E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8821799674384465E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5073799985998448E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2072183253053481E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6684060757468160E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7432504852481543E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2015370616563814E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9667336909919868E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9779135541095911E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1858737870038567E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5516544432946375E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0436474734708554E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6367773802983265E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3109224816787446E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0550793572150496E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5238371916318556E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8865246838356597E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5630722251009956E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4956038891541539E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6332048480858248E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9357849484767939E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3728907727615933E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9178991728097117E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5502266137445986E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2529866033617054E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0126122163001128E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1898932080548548E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6204819404447335E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3541615585572799E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3288705953159479E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4996450182234184E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8318458689113868E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2879476091475226E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8529622280993863E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5036860645523120E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2135847882177586E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7799546239230040E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 140.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 169.00000000000000 - Time for GETMDF = 169.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.140689981285114 2.1486346827288996 18.016748565196199 5.5679125467245383 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8486222229616214 LUMO= -3.9935485430286315 - EGAP= 1.8550736799329899 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 6 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8824744042301944E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2205422699403057E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0347495153409998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3804050979397999E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6704052233582640E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5528729214123747E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8104964446925553E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3083702062053337E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6218192322439222E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1879117334083809E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4435385226847544E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1704373993467492E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2257732329354916E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5145053464248335E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9722314394421403E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5544613259810269E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2298518985409679E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7589456344193692E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7613066297832489E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1832648429627213E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9325683758150163E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9387919029465479E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1476198355973040E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5168104502704125E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0132917057491539E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6110336032104655E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2894639597860191E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0322719518951473E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2649354362640537E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6180533133675112E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2997488038108997E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2443004928394146E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3991981949199612E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7224610774645441E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1805106538153041E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7464795423194346E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3988644689266749E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1204519061447371E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9746023856918100E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1885434760332600E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7579745926794601E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6121280883326676E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6943284498214268E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9591842887199959E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3703405727104609E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8986795868869422E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5208792736309817E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2182599928856064E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7585969749403034E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8169423600726873E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2616497320533426E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0158299735869605E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0179004789919759E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2185319298605464E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5782136203744699E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0652970444956509E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6544298153675641E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3253085295872324E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0616666878959791E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5047497933032901E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8130001640298588E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4577991015491989E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3721959386289200E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5025424782730852E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8058901868632802E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2478188199670512E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8007648705520296E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4426246863763481E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1557204082635053E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2588381406244480E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4175154907152319E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9424021259246729E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7608805786580888E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8142755620640401E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0557223418270496E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4481550120469819E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9613000112883583E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5714873846661703E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2590750664287498E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0086353974259055E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0820017345217821E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4757532669545981E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2034709874249074E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2045145143276841E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3979707936282466E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7466029450806673E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2199908578102168E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7947532349182893E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4506396084357220E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1724066162344116E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4716456899845980E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6552097993953794E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1951554997108360E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0069948187569935E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0549785751409217E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2820413053968878E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6489921367556235E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1408430583846894E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7345014313718821E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4017675908917226E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1283196599265466E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1737728524776685E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 142.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 171.00000000000000 - Time for GETMDF = 171.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.185008458301187 2.1668798968981102 18.001969159635813 5.5668613809083443 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8455898162715929 LUMO= -3.9908521874271989 - EGAP= 1.8547376288443940 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 7 - KON = 0 ... - Time get H 12.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8939869375197871E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2348265129210834E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1796093418031735E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5147970583337980E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7891682211974587E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6547652568864599E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8962536690965148E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3796179705063416E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0208445622330586E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6678458410861516E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8343887245504433E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4876803315063718E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4826428578638158E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7221163107382651E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1398051344090341E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6895834577823621E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3387249255147893E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0635678166703855E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4670165469535874E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7511254836061241E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3893901860613269E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3062148503247855E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4430935748730462E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7543953978304003E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2043110139424726E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7646021533757050E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4129166143739269E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1315096641872913E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0626272639671157E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2592315196740032E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8151080306600988E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6585204960258864E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7321208450347143E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9900377669367373E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3955643566608842E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9193179097154456E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5377729667420681E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2320902724738403E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8718138108466746E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9096061411654262E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3374684855510566E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0778455484845608E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0686062074968277E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2599748522876837E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6120719032185491E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0929473243391783E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6770024369172631E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3437281798367451E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0766917579729807E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6272765376094185E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9128704316412382E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5391814468563894E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4384895758753373E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5565359102207594E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8498496895679182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2835967117273981E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8298659920645832E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4662975500456810E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1749725414844647E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4153298491050919E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5447881275891859E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0459073303320565E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8448260958622313E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8823777526175718E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1111551113127689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4931539055472740E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9979142784620763E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6010641701313943E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2830501106009251E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0282243945169967E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2401374612572909E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6035266144126581E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2920290372071577E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2410697176364920E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3988811765084392E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7239543953783141E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1830670604572333E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7496226689672767E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4022250027778682E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1236944708059582E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0061069712987774E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2183148347448878E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7859939062154808E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6365800088210563E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7167824373796066E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9788616018322500E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3876012278378766E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9181212174146367E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5507817252569112E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2534195903413092E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0125900118396203E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1905593418696299E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6238126095186090E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3547166700695925E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3337555766242986E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5016434196677437E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8309576904916867E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2932766796657233E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8535173396116988E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5006884623858241E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2186918141310343E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8543395665728895E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 148.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 176.00000000000000 - Time for GETMDF = 176.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.233462397626681 2.1869245251667304 17.985842659813542 5.5656930380440146 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8422707287066258 LUMO= -3.9879045853794040 - EGAP= 1.8543661433272218 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 8 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7538191296780914E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1517290873994668E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6908405806839220E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2304625537944460E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6263749074008089E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5637603441257539E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8472664530098104E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3549058906421330E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0098909173874571E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6340257908880105E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8402760762499284E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5126394746275444E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5151206122230327E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7558781598369109E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1716919774483756E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7181815887967744E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3635832091085653E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0847416984405278E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6449153380074861E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8991703319420949E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5117550745054089E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4068571882105445E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5255712605319900E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8218063525820014E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2592974316504311E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8093862761414670E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4493493905254340E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1611221494289836E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3031503753948641E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4544862096459497E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9735448156850168E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7870360599944206E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8363351795300815E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0745250134689428E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4640441385059830E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9748127717544861E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5827376165233886E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2685174148874268E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0166880095585640E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1485850400575544E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5309983576788966E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 5.2345524004238086E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1954831053736541E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3626895801219803E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6952178022732198E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1602462552117174E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7314698430581643E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3878065008299245E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1123597776219185E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9158760596674824E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1463646111880053E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7280773013701491E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5912943003045825E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6801364844407658E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9498199216604348E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3644470159567277E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8952510227876473E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5191709445971924E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2177236996535612E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7610155513905283E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8242570200615091E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2718379378878808E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0274722163123897E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0300225379041876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2304912078728876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5896007560533008E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0758832430800567E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6640679945112424E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3339660487332594E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0693577134901489E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5725759824129000E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8720407142564000E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5091398110107548E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4164871759733160E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5405611775729540E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8383806416343305E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2754309547678986E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8242318766681365E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4625256561373590E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1724976545224308E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3993257621605153E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5357275974852200E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0419669267730569E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8437920341370955E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8842262739535727E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1137759037846990E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4967583556190220E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0020873847670373E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6043610884253212E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2871037569084365E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0328626842692756E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2773787823953171E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6298078138515848E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3232973584727006E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2906789232688425E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4712233087930144E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8074209623696333E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2762902673889585E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8338663920758336E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4847012508312218E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2009282457370318E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7211128036178707E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 142.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 171.00000000000000 - Time for GETMDF = 171.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.286034863894670 2.2087753139930353 17.968379390330966 5.5644044798292827 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8386648650799913 LUMO= -3.9847055268491474 - EGAP= 1.8539593382308439 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 9 - KON = 0 ... - Time get H 12.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4741268363969606E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7833792210610948E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6091395307876777E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5502478017422909E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1944090647053613E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2861843014021499E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6664151039131880E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2352061928491143E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2928165855843403E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0810968413548281E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4537861556847034E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2374217326690555E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3156498551911717E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6089489572456159E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0618999523280834E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6351190091468126E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3000861627188165E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0357848881770160E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2648394754913923E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6024736231851122E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2791441849331378E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2238761513546663E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3812576439640196E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7077630366800776E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1690391606599135E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7378710955640031E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3926368015892976E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1161197842612935E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9458835474953702E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1707624105243895E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7481717941065824E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6079842581647767E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6940690584241764E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 2.9614800216570814E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3742156307626772E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9034323741617953E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5260174397457860E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2234478314887554E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8087737709917633E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8640607537039386E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3049493781441868E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0549719454728859E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0528279487972441E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2493749024808949E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6052156476552568E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0887656337897909E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6747035691544454E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3427291478684822E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0765671487611428E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6316979341916067E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9207585440267394E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5489854933199467E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4491379913580431E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5673096032695639E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8602776147579334E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2933924093138103E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8388705447236475E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4744384824183498E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1822364864855217E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4795171712291904E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6009920579878099E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0947713542702786E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8870483215779359E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 3.9186864864149129E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1422282553705827E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5196269515248559E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0204080630747967E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6201116004310734E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2991292486219663E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0417651186145349E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3536733086475579E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6988481428609248E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3718740566921497E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3078096645388086E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4545744043157356E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7702129479223458E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2215340678144457E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7815393604792007E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4287349081598677E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1457435000750138E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1881613428768105E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3694161883963716E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9104499072759609E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7397197278087333E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8003600266733883E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0483171542527998E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 2.4445334645406547E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9613644042237866E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5735857061827119E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2606138355408802E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0109912906841600E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1177287114542196E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5130123516610183E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2193804833677859E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1902037395402658E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3502089991088724E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6960655929997301E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1571633368466792E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7303936061807690E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3944401189291966E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1204370764517080E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9839247152667667E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 141.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 169.00000000000000 - Time for GETMDF = 169.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.342707097538767 2.2324393466062808 17.949590649200296 5.5629924336733385 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8347721485502806 LUMO= -3.9812548071252101 - EGAP= 1.8535173414250705 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 10 - KON = 0 ... - Time get H 12.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0790271097165238E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2950453553326522E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0263012033358034E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5311780064590792E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5289273241348997E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8445121560959343E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3680027722346999E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0297237432597139E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8501603059732972E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0487062280212278E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7015116120574518E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6801381741513595E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8967545554481333E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2901172432643335E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8166812873565696E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4448988313797706E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1515122609795370E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1910613253309847E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3446190348880336E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8743116249759808E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7014871378037171E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7647217734804173E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0157535469310659E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4164801556869620E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9367080037246964E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5524417000145618E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2445695376950283E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9784385645396156E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0008421114996509E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4155091148432319E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1445022837270926E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1254214346864160E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3082853181376493E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6530475754071858E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1276143631343558E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7062606623152732E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3683637811734428E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0973896467092459E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8008131537975487E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0580884470317073E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6604836196072483E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5396460923718962E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6407628445367379E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9198776840821949E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3417406613823744E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8780833088705151E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5062351921280026E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2080159805805124E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6884543721031946E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7703106171611580E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2319541749289442E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9981837335622004E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0086894470547918E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2151020734616509E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5786308865960450E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0681693246871191E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6587663465017499E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3304146673220885E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0670657024647312E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5584925813009249E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8644465667233590E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5057627346144500E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4160273215965162E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 3.5419966959437943E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8409810060026075E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2787107756272462E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8277455104964702E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4660377356534582E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1759120344123630E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4320840027251052E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5655082198977652E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0685279024141892E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8677128994256691E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9045300326279175E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 3.1319435933596651E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5122792735032817E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0152213231483529E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6165735416961979E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2967182883016903E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0401945971239002E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3442364129382440E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6942229537403364E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3695492496785846E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3070436106518173E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4548586214100396E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7725599593964034E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2229773577464584E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7834622667578515E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4321210883849744E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1479706074624119E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2130747475493990E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3865358274360915E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9310334421525113E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7544190806547704E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8211656061548638E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0635494141506570E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4609203563841220E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9693136010801027E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5742962489184720E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2618794897889529E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0149658891123181E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1135098639606440E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 140.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 15.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 167.00000000000000 - Time for GETMDF = 167.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.403458447068978 2.2579240023078606 17.929488723261116 5.5614533974188864 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8305925254899469 LUMO= -3.9775522313753617 - EGAP= 1.8530402941145852 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 11 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0244023134472524E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2650637906618272E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0769206863119347E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2592941704819847E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6856318884768129E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2753381066807901E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7646914333582302E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5507362349624962E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8860079308153956E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6180372826865046E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6417651271625218E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8833781997184005E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2900105638723467E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8231017981817921E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4540518993211293E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1613320634484836E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2852876740101564E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4299417841539039E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9489658529088274E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7653933324065534E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8186337832035733E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0607786924985447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4538175665833606E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9675134181884602E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5777643225023397E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2653289147568358E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0148281065269771E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1395883915202916E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5287218486975718E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2367978187195519E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2006112885850655E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3695048713422437E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7028690137154143E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1681436230824858E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7392193853993376E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3951577650939129E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1191658311204833E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9777479739261423E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2018151420216725E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7772075101603093E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6344188731062275E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7176955824946845E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9823155101027510E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3924039793676855E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9191838118715054E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5395712726906652E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2350490985468809E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9076297610523056E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9479762105094665E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3759446389255459E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1148591140304234E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1032151454345467E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2916683601058594E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6406378861310031E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1183764520316117E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6994126772473805E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3633150164338304E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0936910488368312E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7739373544337695E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0387513595449036E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6467579501173759E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5300476703147297E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6341991638266791E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9155160508054223E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3389801206974425E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8764410025795542E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5053793767094703E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2077097100160472E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6889896106233664E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7730555325672412E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2360228092472880E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0030468656814264E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0138137258338702E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2201397104358875E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5834689942882960E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0727619620686255E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6629786436794802E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3341328042315581E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0703415931345717E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5884632738952860E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8896666149953489E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5281335065160420E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4345194183392778E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5586644742124918E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8553825970334401E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2919000031151882E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8375745369780816E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4743539722417154E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1830314505800743E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4872998346318127E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6194606180024493E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0997873418955351E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8987480738560407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9390712913700554E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1552538359846949E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5321966745650570E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0317081350640365E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6344703368531555E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3049561431444090E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0540457395791236E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3888451740676828E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 140.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 169.00000000000000 - Time for GETMDF = 169.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.468266296797687 2.2852369122191525 17.908086904279639 5.5597836445870916 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8261259707631750 LUMO= -3.9735976195725402 - EGAP= 1.8525283511906347 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 12 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6101827632020189E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6170403096543726E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9294762716841607E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4443472120317935E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0956219536546463E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4050124189150033E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 6.5084142790139410E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0783267753939931E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9867833076612236E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1450831826895786E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4905653945972439E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9781355887582563E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5747692383882850E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2558932485173813E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0029647244591544E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0647831566693640E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4838450617887844E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2099907784430854E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1847101543091014E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3601804137806113E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6975037056731210E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1651540053957419E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7376470597740834E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3944225413231592E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1189166343905654E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9779953065249885E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2035259039981980E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7796197980852781E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6370842816667590E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7203569671628856E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9848316394076591E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3947043810146340E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9212403725710203E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5413804790309626E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2366215340620101E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9211688420197675E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9595436219825899E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3857645771214777E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1231505038273895E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1101798342602081E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2974943131591772E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6454938906184111E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1224083890380996E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7027486776122203E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3660655717728787E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0959528906617777E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7924818981122144E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0539169394479018E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6591147767903749E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5401024051372474E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6423530413998151E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9221163488912794E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3442929375505628E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8807259305475554E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5088216009928601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2104569790949427E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7109016383711833E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7905584205950618E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2499512232250254E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0139905560797615E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0224330533078501E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2269442673538151E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5887803012381028E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0768127217962729E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6660790524980484E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3365881734728191E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0722482901570629E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6017704070684431E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9005845482195127E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5357052275439855E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4408721144861829E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5624836414172023E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8579028032993392E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2926616161100810E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8391443923349016E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4752910004744990E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1835310509411556E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4943608530684287E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6166850604408864E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1095573045122364E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9008797020633210E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9313441391186643E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1535662969872646E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5296875705294042E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0305312986579338E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6286305637436271E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3055334591172141E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0467182676165976E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4010576273385595E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7339467335614245E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4078963529491375E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3391956694449618E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4812153160146408E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7964297544258443E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2446489111871415E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8003376567321538E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4395151737289780E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1635137298071641E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2792440398170584E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 136.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 165.00000000000000 - Time for GETMDF = 165.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.537105990300592 2.3143859114247722 17.885399505578739 5.5579792301810338 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8213724934158764 LUMO= -3.9693908117964840 - EGAP= 1.8519816816193924 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 13 - KON = 0 ... - Time get H 12.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9380658018798336E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4534066900638880E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8950121011903640E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9096509381832938E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2804414621876425E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7389532735038244E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0758550223405372E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3040060246735123E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1047781157944598E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2782047521685556E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6977485263702796E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2825306380626067E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8023583692041782E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5655294825338615E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8862389608949073E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6095717437077965E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6286115361106042E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8681836639510294E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2744528179519108E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8081864376240375E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4403307733834581E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1490596796726038E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2357541103815777E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4216409906568970E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9606237803322415E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7852920053159664E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8405667499574747E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0816682270451423E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4723218479127951E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9832208271175489E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5907342174603656E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2758351815023161E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0232202893867282E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2059059924866062E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5806754556696490E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2771999747847076E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2318239334981911E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3934677778901801E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7211518482950225E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1820019324714224E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7496491766522126E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4078980692389109E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1386345288855182E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2085606251401941E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4472972455552622E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0229562781621837E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8711184641447858E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9396614304187949E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1864218930088839E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5772973200055560E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0847042980776109E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6863402785283199E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3641694440735819E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1036083491511306E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9286668059074259E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2241074233758695E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8453214490938876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7299937300238071E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8277154779109424E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0977604925652713E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5071801301734808E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0293324798359436E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6426674465108704E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3297685175217566E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0765468516638066E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7160656470075537E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0572947485914028E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7145554954729505E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6277526255522616E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7477632108817716E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0354441182822711E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4586344071764188E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9915613602705662E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6133350211333664E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3070178273011379E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0590306409596906E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5802920324340448E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9527716917150428E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6343485432819307E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5655257352450462E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7013170306465781E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0000446571420980E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4318880242901741E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9716339672015692E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5980661238756966E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2960299500264227E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0509260128799269E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5209617139980764E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8968164512739349E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 5.6017412930486898E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5383696800627149E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6861624863604447E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9920510513647969E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4277246879478298E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9714230248268905E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6037171590710386E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2961853812498703E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0582645870726992E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4909856923331972E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 139.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 167.00000000000000 - Time for GETMDF = 167.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.609950749620715 2.3453789870091533 17.861441879155276 5.5560359970604951 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8163321427609969 LUMO= -3.9649316739067570 - EGAP= 1.8514004688542398 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 14 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7526362801672040E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9767182338175129E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6687462576698859E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2567261495776147E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3917972545074431E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6116279022796505E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3498059585010971E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4636238048368906E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5576726717113640E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8986151009092733E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4170302955052172E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0634610614324025E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0258254788634353E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0909234998240969E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6481028350586762E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5662889261600661E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7506282271883009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1322022606296009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6607195903683980E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2993120048987450E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0208198917394107E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0513341306209796E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3728366497262101E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0606776766937145E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0305495709880290E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2186531707667498E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5764414138818026E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0667717044453582E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6610758182267205E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3372679333878423E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0781902061163251E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7045154828491178E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0355537340471841E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6924076119457823E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6098213335454830E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7577613265504795E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0750689650194118E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5150615712288271E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0561040414701637E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6802492475154196E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3726492542609492E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1210475336920211E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1534617885358216E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4723847443003422E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0990056782728175E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9773261401320212E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0614447693876343E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3137564470209213E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7034818605997657E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2054409742899850E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7990450018601223E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4674644388534830E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1969506941156283E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7627189665772107E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9626032434276794E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4942892175068323E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2966561137068879E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3198373766983877E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5231518813461093E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8733909696043725E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3480003497056146E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9201074064056911E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5701566713488546E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2839536100983651E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0498962810245871E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5849749531519137E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0196037871284034E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7396509767215775E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6929737873568911E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8370795429898408E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1371161224313937E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5648583257265045E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0969659342284785E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7144197173024622E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4015466565098222E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1457768067657526E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3664520584013644E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6573414276026597E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2599925243489452E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1164517067547877E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1825987118215835E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4188873954121846E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7944424552117653E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2846058378434009E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8671508783540958E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5259016272750614E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2473688748571021E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0197065414274675E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3317797106019498E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8121064344950355E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5707660706616480E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5488057764941914E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7182479317721118E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0366820169547282E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4843460622037128E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0297097336197112E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6564527527407336E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3533618670180658E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1097789354153065E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0327745283502736E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 139.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 168.00000000000000 - Time for GETMDF = 168.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.686771590638671 2.3782242186242653 17.836230433088293 5.5539495829127059 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8110050148531647 LUMO= -3.9602201035765905 - EGAP= 1.8507849112765742 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 15 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2734690781073255E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8820079613111105E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9075432715786071E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0786100816153628E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9494916898641357E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2487815414905512E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1103345149391437E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3525762971062818E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5970220595671343E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6807133716222342E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0460855021220414E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5702035178832841E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2113700147453610E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3927950384320447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3181389851240120E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7275795451561251E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5016695222166447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5519751366952512E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8126782173898413E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2345257697398146E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7804558731238096E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4224235972193355E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1390883491668724E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1412140434954381E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3496151227203654E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9189536018022793E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7737456844165749E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8550561003436457E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1166677958438527E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5221893267257656E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0428583229481490E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6558640651975765E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3430595088292918E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0899673289488376E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8500858852480491E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1890173725108752E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8419187798364192E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7488070531453985E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8613437580714560E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1405207312484862E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5548216153747916E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0787563026480882E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6916892786600357E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3769017670473005E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1208388805972191E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1250432210365773E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4297244245791205E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0499483978126989E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9268334523233648E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0125251121736483E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2681222728037085E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6619940363126204E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1684130824262127E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7664479434742475E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4390706293276878E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1724234139087741E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5522748599918827E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7830231148823259E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3417215923067261E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1675469459055989E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2109262743394993E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4315131847151292E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7964727200568973E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2790347387058318E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8573966809043441E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5138225117894422E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2338325916516624E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0056740995523228E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1971851528805928E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6817740229652145E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4466198218250383E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4400227938723447E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6194591768179407E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9506808107981897E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4054824798724894E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9611112733741720E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5989376489500273E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3036161039536864E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0628775637400167E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6663010101517557E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0660921558385326E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7623461557909650E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6981307733062749E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8315572936653552E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1244784537420855E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5479618415147343E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0775492437508092E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6945223002551302E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3818834965206861E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1271539257506902E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1882057517977955E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4977801745035322E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1121108174688743E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9840132021472527E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0749625895841746E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3170133306725802E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7113866707395573E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2044588376957108E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7975620991705910E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4660495040175192E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1954881529163686E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7144514654701197E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 142.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 171.00000000000000 - Time for GETMDF = 171.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.767537235066232 2.4129297210731311 17.809782649035924 5.5517154278530780 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8053912593467443 LUMO= -3.9552560366809097 - EGAP= 1.8501352226658345 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 16 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5333805648860777E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6241752464352182E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0970372584363552E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9066106711702631E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5372342830056738E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6739946099912917E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1241995219881673E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6965694793873496E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3764649065235481E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8324642069631487E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7856423413274989E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1130768888599771E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6427182030409604E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2827536661175198E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0058505624899183E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9178061904716657E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2549778739096062E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9575222736408797E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9408762926407270E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1411324045160782E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5097326694534239E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0095850516876901E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6122079693148272E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2956208536585301E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0427780202104664E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4039988783590758E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7809611663527392E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4770419258831637E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4278781693440905E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5825447012305389E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9006226878180996E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3499412888927651E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9048293363743696E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5447552905722972E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2532647389873475E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0171468379782667E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2577788740323399E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7060248387651455E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4472228894208996E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4256888431792873E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5964308531255540E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9230647446976121E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3761459622129166E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9318300747972472E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5707965195232987E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2773827962053730E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0388862936583365E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4500054287062198E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8736079161801911E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5917604657729214E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5493140476970950E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7014766696152890E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0118531890721556E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4508753804219907E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9945060159010097E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6232128752236008E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3211157168235843E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0753001600249945E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7527045611324183E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1248862365536070E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8001065061930035E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7218765564238652E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8442887762002442E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1299586256139378E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5484787613549997E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0751226292858860E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6897659937953335E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3760379502514297E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1206039429723091E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1263308021893863E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4329153942898074E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0539151469640728E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9310311389660910E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0165692993809898E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2719005282899616E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6653435014623028E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1713597586625610E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7689738562864932E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4412404603092455E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1742762318078803E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5671137678721152E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7952977406425816E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3529514982008095E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1764370567752849E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2176484527089997E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4384162184153411E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8014479624971500E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2832735702138507E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8615331498494925E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5171863765317539E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2363332579923281E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0078049506034858E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2134299361769081E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6924243924404436E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4606319466188324E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4467762805311395E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6266545322405364E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9558577807620168E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4146240562572530E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9767520953450912E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6070478281449141E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3108403251749223E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0668133043623129E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7041485130612273E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 144.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 173.00000000000000 - Time for GETMDF = 173.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.852214018356442 2.4495035839482422 17.782117099998853 5.5493287827011564 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7994910867822735 LUMO= -3.9500394540839707 - EGAP= 1.8494516326983028 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 17 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6526505443531292E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0472521076578811E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7115334838678820E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3594199407641643E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8761631258169551E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9312222529166423E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3217631317439249E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2292470317145714E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5753580630834030E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7765519258446965E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5330535267874552E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6558701705470256E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0246349438535205E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5617370546117115E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.2163993233871295E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5483987999855913E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5416252574678211E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9853803468845612E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 4.7679777638309773E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8090184197869803E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0495174303757366E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4454469682355651E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9634414512248455E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5778869386640082E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2689087828254841E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0209514381021023E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2175570241815876E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6160797973502383E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3493642238056083E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3290042103238946E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5054153431079982E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8400399887384964E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3020502081250171E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8667489288803907E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5143155626118343E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2288180049058184E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9743187609302453E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0982160055587116E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5764833434567294E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3417773437924865E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3396671167705847E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5261251885021494E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8655165618118872E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3289819395255762E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8931380740827564E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5390299101802896E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2512862490599019E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0174377584881711E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2736648088221898E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7285951144135936E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4724955900198324E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4512193597689986E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6207925435682853E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9454944150408835E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3963019013528708E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9496319003664553E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5863192981413476E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2907880209134248E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0503761416202906E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5478956135531803E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9566300497925226E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6619061661322689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6084004390323230E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7511227457542873E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0534839101648004E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4857230718211554E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0236395892325731E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6475396602544379E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3414056532212726E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0922125426304774E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8936136233286334E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2422268182492644E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8977367434209782E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8031245647450760E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9117298289426117E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1860070137668117E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5950697146726043E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1137747108213034E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7218615422365247E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4027012884554324E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1427092605487132E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3096752529220339E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5851880332322708E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1809668494561265E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0356940839435538E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1031178454886685E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3440028524012178E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7256086276850056E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2205570715527756E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8097634502112214E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4756418309502806E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2023715356690445E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7961638800825313E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9865003499435261E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5124572401487058E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3137494404609242E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3223202794706594E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5279557053513599E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8745894553594553E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3435697826812429E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9083623570281816E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5561996136170819E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2803091919977305E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0386136395368339E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4277029799295633E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 144.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 173.00000000000000 - Time for GETMDF = 173.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.940765794365934 2.4879538048801799 17.753253468006957 5.5467847179593992 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7933047762763641 LUMO= -3.9445703887990522 - EGAP= 1.8487343874773119 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 18 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6220076416131990E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0359992809599206E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7017460645424354E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4002593676741864E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9384517457204939E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9991506103538281E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3872231323923678E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8216879489854136E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0922085952918046E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2170845908428021E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9027646915790193E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9628567317208088E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2776357820575299E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7691329286928514E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3857547699180905E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0927433725149704E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6622368644428960E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8946130323821464E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5048755110975733E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4057483945314502E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5324425015303973E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8360912648794923E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2793299610857076E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8332596424031067E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4753191383887199E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1877628629530790E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5655047829268369E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7052232005936361E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2077713143260382E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0019601733897190E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0307404058914642E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2483245204772970E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6179222623046172E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1099478701991359E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7005946730819232E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3706974975047359E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1048226791210425E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9053862950549956E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1783004695902264E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7908037509601940E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7046542162032523E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8228174725762898E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1067077121971209E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5250674595689304E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0525646216018600E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6686607828830802E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3566986101221090E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1031633806446450E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9708806605415248E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2956984564775951E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9338076674464446E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8265103136380105E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9261309203730832E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1939427214133786E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5984774554288492E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1141694173110182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7202394952953171E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3997966341605661E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1391168452945521E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2703859033704816E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5449000380700681E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1409314300320261E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9985130479157647E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0688591385062978E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3122905529481272E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6965569777104292E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1953990847478622E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7874924873595432E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4554435434632751E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1851494230441517E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6510677227712449E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8595963071137476E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4010063915986848E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2133475314519728E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2463033089745750E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4588032438165328E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8174818034187865E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2953128286928859E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8698798065486244E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5233969641315070E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2412049166243833E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0113676562895080E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2405526846685007E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7158167915692957E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4722226749959191E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4610648508580653E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6349367960042400E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9624747099887827E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4141355581264179E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9682588892067088E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6041945549716274E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3078871319294194E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0667133842900967E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6958218403765386E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0858874323675991E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7848170698093782E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7059023344786510E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8409275759931916E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1292746172084662E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5588420271560608E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0818902157770935E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6979750938617144E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3901102491331585E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1295409052536343E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2292840037089263E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 144.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 17.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 174.00000000000000 - Time for GETMDF = 174.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.033153837121802 2.5282882188005411 17.723212561532240 5.5440781335168730 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7868326836069377 LUMO= -3.9388489335163421 - EGAP= 1.8479837500905956 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 19 - KON = 0 ... - Time get H 14.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4452306164462136E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 9.3028051595749339E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0722843244838121E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0277989734323061E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7200052979032829E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8726573259049140E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3153445381703932E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4249150174108287E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8833316176908355E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1162013369743242E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8625610177267511E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9555541567827248E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2871237282817702E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7862342465302383E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4053833079064049E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1122028101140380E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8419374772330528E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0539715707029771E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6426691488198344E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5229304526994696E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6309725763628009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9182845435071769E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3475100939363003E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8895866805257455E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5217163635616870E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2258977509338465E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8784377395855216E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9617032071599425E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4177890204408783E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1738105864007622E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1712819325301354E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3632105156389258E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7118024037431354E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1866400485848203E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7632298399128388E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4218409196686821E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1465745997085719E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2461755052397621E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4564156826717465E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0132069679141864E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8494259252684913E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9109552818494819E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1541618183972275E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5438647921482982E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0516977228268729E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6547878534112215E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3392848963178494E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0891866719653365E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8587085556035561E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2056839495182601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8615852061016938E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7685756010551472E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8796691081977031E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1566910307923024E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5686212490327875E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0902470865280520E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7010787889404355E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3844571045140697E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1268392552388207E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1721759076790477E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4663762950066825E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0781883970406625E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9484035757885181E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0288561375945164E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2803735283692959E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6711083345176689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1751325185448422E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7713506217376107E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4426124739230772E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1749403672212111E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5700058988512637E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7953066224267786E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3500205094157991E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1729842631687006E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2143255551962966E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4336200549489604E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7976876371127446E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2795987320023414E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8575452287450389E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5137302522560958E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2335665822149622E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0053990973091231E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1944118157650792E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6800565079461194E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4443782815383202E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4377279628804445E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6178282591947664E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9505620169345548E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4045987423448878E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9610646440071378E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5984213952435766E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3039125335012614E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0624945367965211E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6690654654830723E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0711214661400845E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7618354531996374E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7054582452688010E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8368197508020785E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1332714200971168E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5520696667058473E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0842216841288064E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6948664693927640E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3872236692691331E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1330936189324348E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2359453418566773E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 142.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 17.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 173.00000000000000 - Time for GETMDF = 173.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.129336740080504 2.5705144232148416 17.692016332465844 5.5412037691306244 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7800752497006238 LUMO= -3.9328752484988860 - EGAP= 1.8472000012017378 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 20 - KON = 0 ... - Time get H 12.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1387614565108395E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3988203278099185E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8812195788485724E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2763204154802050E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2408954968884398E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5633437176996168E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1126974720780947E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0749151223957760E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9673200422705186E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4824535678578137E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4153236394840469E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6337566802991930E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0513186982418219E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6105593461035461E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2725935514845688E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0105835647000738E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0562923287619270E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4415141086238137E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1620616199121727E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1438321286557667E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3307434443852202E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6797854630888907E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1576067794404352E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7381118831982789E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4007352641343118E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1291776556676680E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1046423134066856E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3423170234843127E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9218143697581382E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7765524289200556E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8530333297259745E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1082255298464645E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5074883713838148E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0229194128695838E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6320338933617506E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3167071912789652E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0623258830388949E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5710559005747200E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9154220816436407E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5797001974333682E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5020565808684410E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6326137564657301E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9311359250883129E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3651651925860051E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9085174307598152E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5400693231804041E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2427800322178939E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0029018282509128E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0934395185749963E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5315854724801170E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2712704423640844E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2542541489609675E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4601156273517120E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8159811926720124E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2919243503061182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8655272326917327E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5185640189763205E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2362139090171809E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0064296618317314E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1941093910131713E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6718813807042920E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4327867760051163E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4240952012941648E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6029206285093096E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9343439900131330E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3899804357796484E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9467173428822093E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5857674062758065E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2918230929415131E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0524278115653374E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5744289446409994E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9862970963896487E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6925808511465448E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6387971242012327E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7802383445750820E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0807989492842580E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5108781720462048E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0465473760111763E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6681378500749133E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3598089321220641E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1085510287500711E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0375817940469005E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3680062051550976E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0075056040886921E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8983594957974219E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9939607177075231E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2569946739613442E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6561863819551945E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1664114946418067E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7664980589415791E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4414691662523182E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1755041384731157E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5889962636874770E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8207440523669902E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3860028376439004E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2050586063501214E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2466030691912238E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4657832159723512E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8368418725222000E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3094859358252506E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8796075806903900E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5413226250871048E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2572165530855273E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0201839373280563E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2966966630237948E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 145.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 173.00000000000000 - Time for GETMDF = 173.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.229270313268373 2.6146396994579257 17.659687892461083 5.5381562157147517 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7730330095148288 LUMO= -3.9266495698409383 - EGAP= 1.8463834396738905 diff --git a/examples/QM/LATTE/log.8Sep22.aimd.latte.2 b/examples/QM/LATTE/log.8Sep22.aimd.latte.2 deleted file mode 100644 index 443e6f3617..0000000000 --- a/examples/QM/LATTE/log.8Sep22.aimd.latte.2 +++ /dev/null @@ -1,12604 +0,0 @@ - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 1 - KON = 0 ... - Time get H 12.000000000000000 - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1179006122534787E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2447467007814534E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0816438347235344E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3541892482555884E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.9509785697172717E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0217877225321459E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1283384995294270E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8857903898993342E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0564428112801458E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4925999542780843E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1018006857121954E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.2562356612081444E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2673819033465250E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8097138121816485E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7242763888167829E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9047346227661919E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2786206882452475E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7955823320647823E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4199482018417697E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1259699044030569E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.9473541806661672E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1213525421054413E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.6749876171657831E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5266252177711408E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6132141087996672E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8856776106422899E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3055792151005505E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8426685193251302E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4730467321477647E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1777771564691619E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.4182061727288158E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5321245240900225E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0242121402431792E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.8184609591217509E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8542122204887619E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0830280817184530E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4662119013640904E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9728393274576206E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5781907292122810E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2625025691548331E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0099708624977666E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0795737655847688E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.4635387486688956E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1707575776660519E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1365630032430545E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3092266038536877E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6473669700877167E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1178875764249483E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6943083824827454E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3554480871036390E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0843613340583147E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.6749301075883523E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.9399905822109531E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5520219532922965E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4416550437631486E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5533602726900426E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8427258325081084E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2876731620158353E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8449095584571751E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4879797394229399E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2002083771278649E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.6816576977687419E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.8105422129937097E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.3016569740170780E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 5.0846737931209418E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1030223663085508E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3112024233616921E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6724211732442882E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1570967234652016E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7412216113399381E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4056844577226002E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1348233464048008E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1638918675585046E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.3998918104223321E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9749205583159437E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8257398077566904E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8987146844249310E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1509794773398880E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5465074493524753E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0575208203865714E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6626144905274032E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3443024471371245E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0871969990944308E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.7865270614884139E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.1010974878049637E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7389648588923592E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6419534882602420E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7562175592142921E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0372371284670407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4591439995447217E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9827472996780671E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6064927166326015E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3059553438665716E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0523804050421859E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5276230521458274E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1092.0000000000000 - Doing XBO ... - RESIDUE= 3.8005815116873233E-004 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1119.0000000000000 - Time for GETMDF = 1119.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.005048920306102 2.0935268126760067 18.062222038862252 5.5709977791022096 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8578873450050475 LUMO= -4.0018256631440954 - EGAP= 1.8560616818609521 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 2 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2354266265797200E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3405462810540687E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1593385865170678E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4169822202652060E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4572542919246771E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4292955084366277E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4559609230998554E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1489679231122558E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2677255553027464E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6621470221589441E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2378126028145253E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.3470694668473797E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1420826205814691E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5110026863980366E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2864668555742114E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3553730673041571E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6398126919069398E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0850622499013483E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6519403979620151E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3118814429891046E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0437127472950891E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.3151132903580560E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6315202884581481E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 5.2930499754300087E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2272985543156949E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3776910515204150E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6997799731365291E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1584966094501112E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.7260801552509974E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3804986547238940E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1042323504462104E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.8332865599838328E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.0666313689571325E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.6535855996742157E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5232618228752131E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6190273378089444E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8956188358186807E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3168514662330608E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8537901946835689E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4832944450482444E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1868548233096021E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4966544628150018E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.5988152437034273E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0802738843790394E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8652144757355131E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8929816037480691E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1150418688952186E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4925664199315634E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9944845552899437E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5959376709062667E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2770324131494704E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0218557111585369E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.1766842185970745E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.5428460427341406E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2354922619457511E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1893655211566738E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3522802311836131E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6824724663754296E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1464927613124019E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7176182698364073E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3744312354901922E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0998120192340366E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.8007934273548472E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0424044373851302E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.6354143573855708E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5094483702712296E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6085534560470478E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9045665872473592E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3448964991956700E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8932266865334668E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5286127919011960E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2342682431665253E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.9666053188229853E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0485174080990873E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.4998117998982252E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2506776704319691E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2399528332737191E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4244385105353103E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7668534130498301E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2354118556222602E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8055001937966608E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4592549391068133E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1793566123685650E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5305985325921938E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.7040596124788863E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2210236961846022E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.0289772346445716E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0616399132886727E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2857050413781508E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6596502777920250E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1501689317915407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7308376953906190E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4063195052926858E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1362022434013852E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.1693319603791679E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1107.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 12.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1133.0000000000000 - Time for GETMDF = 1133.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.032690592773982 2.1046338692736910 18.052915274706507 5.5703897640696782 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8560004927566895 LUMO= -4.0001322257540428 - EGAP= 1.8558682670026467 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 3 - KON = 0 ... - Time get H 11.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0101272192330146E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.4685324517925746E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1985585638035783E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7679393803179408E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 1.8567781548657347E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2690948087989984E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.8443040460295386E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2842267395946116E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5490749567389521E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3502136362728585E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5055701399567809E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8990421547360192E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4556326212944448E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1261646950599946E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.7784275739632989E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.8838942954618787E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4237691996306125E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2891040054504614E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4014882348776254E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7034791358904187E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1523147536228748E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7157125040467847E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3690087716344834E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0931733372077090E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.7340393566393004E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.9811245755335705E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5818071258428859E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4640536902562644E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5707823269337524E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8566515408723347E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2855798200716038E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8288146368394820E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4634194396290212E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1710825831290350E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.3717587446029427E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5000822641335674E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0023270953557528E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8037459721150810E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8445515437857125E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0769152137288813E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4625709715841992E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9709009069224237E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5774047579242279E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2624773826352964E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0104292225143752E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0870456109494171E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.4725489190564645E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1803889400403591E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1462057343011338E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3184917258566315E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6560239119177709E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1258119042855128E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7014486264343986E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3618042693508414E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0899625424443116E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.7238873902606429E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.9824901416382090E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5887185990144417E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4731631732020105E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5803104925236084E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8656710338026414E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2936939014783775E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8358783382410593E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4694474526066870E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1761660534403973E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4142293960430834E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5352324380162372E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0314442329456597E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8277581932154590E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8642200550498274E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0930435990228489E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4971325007783207E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0164547809287114E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6283152604046336E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3149870081718973E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0620626600399419E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.5778273373193770E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.9287575676924007E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5972448897989580E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.5214831878581663E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6522784796488850E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9510616172956361E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3838375717843974E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9266033213227729E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5569878719645658E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2580825270447349E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0168310637936884E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2183149174852588E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.6394667541658237E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3695936585995696E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3461900745001003E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5116354268893701E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8351765379852623E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2929436127583358E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8532952950067738E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5030199307375369E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2111422975635833E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.7744035087998782E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1205.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1231.0000000000000 - Time for GETMDF = 1231.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.064518404473738 2.1175174146051221 18.042229576574641 5.5696743037874175 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8538274394796037 LUMO= -3.9981883568235874 - EGAP= 1.8556390826560163 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 4 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4205850064413328E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1311928160184852E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9522408197791865E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9428529829172998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6586674600170834E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8270936755555578E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2803393166451738E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.1464709270550060E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6547561242424891E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9237470867069533E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6975529295601994E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8124484311309317E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1622590544367881E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6770542346056239E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3099688839779411E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0290018460912265E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.1187193573528660E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.4276057006873444E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 5.1022495743513474E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0584271249644033E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2331752457759322E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5787858653147921E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0586960165491774E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6446197725450418E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3145074711173876E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0510662877161181E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.4066917389602480E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.7253777156217609E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 5.3812236093797594E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.3062603833909918E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4463623168612401E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7583719566237619E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2078438264294675E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7672654502032259E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4146495117550728E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1324169502113790E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.0650859707608333E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2567770703635404E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.8092575794255197E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6505196671375870E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7229368454738676E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9803867951372354E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3859539366455351E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9100892689749571E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5291399901862235E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2241726876638381E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.8003131832058443E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.8458306740358807E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2811583712019115E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.0285432262597851E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0257448485903069E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2229406254913329E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5802394221230429E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0657101584831139E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6537912816971811E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3240182950013946E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0600070821098484E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.4864497651437887E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.7943068948750351E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4395832282949641E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3550114625645620E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4866889375706478E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7915214584339765E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2349617712080772E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7893846404604119E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4326386743590547E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1470187022410983E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1834984061733849E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 7.3528605426531612E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.8870130992261238E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 4.7134274261395603E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7737946101401576E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0216629198775991E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4193047565290726E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9430212994109297E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5693091270918558E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2674128413436847E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0237422021219800E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2698292658278660E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6810112997472970E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3967941227028859E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.3602788046825935E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5235592221738443E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8469782087370277E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3006041516282494E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8598900197730472E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5025758415276869E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2151724071429726E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.8202557197168971E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.9338757785762937E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.4155347700989296E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1888493501905941E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1985304122249545E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3988367675874542E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7440272276635369E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2177815139912127E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7906787164179150E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 1.4507284262776921E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1702860902573775E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 9.5368157815300947E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1224.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1249.0000000000000 - Time for GETMDF = 1249.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.100522140146253 2.1321825101923064 18.030171510908211 5.5688493352269139 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8513680577887568 LUMO= -3.9959938633429508 - EGAP= 1.8553741944458060 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 5 - KON = 0 ... - Time get H 11.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7201774728291541E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1101899992363107E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.2703223110561765E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8406611876397054E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2820673766214004E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2684494787374998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5987696272783403E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1484845127147647E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.3995327286423560E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2438808122222689E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7082868433423464E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5939286842912033E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7713223346026439E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1547756222095593E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6865596832604801E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3270371827589500E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0484548120470727E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.3100026911475666E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6026695836551852E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2560035373794278E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1900168479269695E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3438791184225991E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6708253866525311E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1345831122454584E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7068160400368626E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3652617055992522E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0923514510707832E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.7417271239509375E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.9967871603182630E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.6008018973763285E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4837308681433541E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5896934407197989E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8740660038550914E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3011899352720633E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8425558725443381E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4753615129592390E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1813638782776081E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4596439259575504E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5747898931055602E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0655508127283042E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8570563659922072E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8893663711903059E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1144906786906290E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4940060749933934E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9971474141122769E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5992810054044071E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2806824312150411E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0255576565754154E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.2125991118786601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.5766271095668571E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2665688476949413E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2174925773963423E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3774042895728940E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7046664685670407E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1659401827633928E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7345285874270644E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3890539385386091E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1123944654300999E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.9084097876224178E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1341785812251146E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7133546782495159E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.5755170763328579E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6642944234444030E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9345772478706067E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3501904866662926E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8821799674384465E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5073799985998448E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2072183253053481E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6684060757468160E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7432504852481543E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2015370616563814E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9667336909919868E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 6.0000000000000000 - SCF error (MAXDQ) = 3.9779135541095911E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1858737870038567E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5516544432946375E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0436474734708554E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6367773802983265E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3109224816787446E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0550793572150496E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.5238371916318556E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.8865246838356597E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5630722251009956E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4956038891541539E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6332048480858248E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9357849484767939E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3728907727615933E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9178991728097117E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5502266137445986E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2529866033617054E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0126122163001128E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.1898932080548548E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.6204819404447335E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3541615585572799E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3288705953159479E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4996450182234184E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8318458689113868E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2879476091475226E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8529622280993863E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5036860645523120E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2135847882177586E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.7799546239230040E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1157.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 10.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1183.0000000000000 - Time for GETMDF = 1183.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.140689981285114 2.1486346827288996 18.016748565196199 5.5679125467245383 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8486222229616214 LUMO= -3.9935485430286315 - EGAP= 1.8550736799329899 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 6 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8824744042301944E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2205422699403057E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0347495153409998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3804050979397999E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6704052233582640E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5528729214123747E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8104964446925553E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3083702062053337E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.6218192322439222E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1879117334083809E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4435385226847544E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1704373993467492E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2257732329354916E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5145053464248335E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9722314394421403E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5544613259810269E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2298518985409679E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.7589456344193692E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.7613066297832489E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.1832648429627213E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9325683758150163E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.9387919029465479E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1476198355973040E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5168104502704125E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0132917057491539E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6110336032104655E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2894639597860191E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0322719518951473E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2649354362640537E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6180533133675112E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2997488038108997E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2443004928394146E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3991981949199612E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7224610774645441E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1805106538153041E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7464795423194346E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3988644689266749E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1204519061447371E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.9746023856918100E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1885434760332600E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7579745926794601E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.6121280883326676E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6943284498214268E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9591842887199959E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3703405727104609E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8986795868869422E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5208792736309817E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2182599928856064E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.7585969749403034E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.8169423600726873E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.2616497320533426E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0158299735869605E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0179004789919759E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2185319298605464E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5782136203744699E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0652970444956509E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6544298153675641E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3253085295872324E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0616666878959791E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5047497933032901E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.8130001640298588E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4577991015491989E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3721959386289200E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5025424782730852E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8058901868632802E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2478188199670512E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 1.8007648705520296E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4426246863763481E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1557204082635053E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.2588381406244480E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.4175154907152319E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.9424021259246729E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7608805786580888E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8142755620640401E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0557223418270496E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4481550120469819E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9613000112883583E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5714873846661703E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2590750664287498E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0086353974259055E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.0820017345217821E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4757532669545981E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2034709874249074E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2045145143276841E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3979707936282466E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7466029450806673E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2199908578102168E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7947532349182893E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4506396084357220E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1724066162344116E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4716456899845980E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.6552097993953794E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.1951554997108360E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.0069948187569935E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0549785751409217E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2820413053968878E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6489921367556235E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1408430583846894E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7345014313718821E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4017675908917226E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1283196599265466E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1737728524776685E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1251.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 12.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1277.0000000000000 - Time for GETMDF = 1277.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.185008458301187 2.1668798968981102 18.001969159635813 5.5668613809083443 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8455898162715929 LUMO= -3.9908521874271989 - EGAP= 1.8547376288443940 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 7 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8939869375197871E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2348265129210834E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.1796093418031735E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.5147970583337980E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7891682211974587E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6547652568864599E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8962536690965148E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3796179705063416E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0208445622330586E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.6678458410861516E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.8343887245504433E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4876803315063718E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4826428578638158E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7221163107382651E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1398051344090341E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6895834577823621E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3387249255147893E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0635678166703855E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.4670165469535874E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.7511254836061241E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3893901860613269E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3062148503247855E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4430935748730462E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7543953978304003E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2043110139424726E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7646021533757050E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4129166143739269E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1315096641872913E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.0626272639671157E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.2592315196740032E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.8151080306600988E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.6585204960258864E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7321208450347143E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9900377669367373E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3955643566608842E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9193179097154456E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5377729667420681E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2320902724738403E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.8718138108466746E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.9096061411654262E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.3374684855510566E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0778455484845608E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0686062074968277E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2599748522876837E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6120719032185491E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0929473243391783E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6770024369172631E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3437281798367451E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0766917579729807E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.6272765376094185E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.9128704316412382E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5391814468563894E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4384895758753373E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5565359102207594E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8498496895679182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2835967117273981E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8298659920645832E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4662975500456810E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1749725414844647E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4153298491050919E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5447881275891859E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0459073303320565E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8448260958622313E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8823777526175718E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1111551113127689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4931539055472740E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9979142784620763E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6010641701313943E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2830501106009251E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0282243945169967E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.2401374612572909E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6035266144126581E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2920290372071577E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2410697176364920E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3988811765084392E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7239543953783141E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1830670604572333E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7496226689672767E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4022250027778682E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1236944708059582E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.0061069712987774E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.2183148347448878E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7859939062154808E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.6365800088210563E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7167824373796066E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9788616018322500E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3876012278378766E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9181212174146367E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5507817252569112E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2534195903413092E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0125900118396203E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.1905593418696299E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.6238126095186090E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3547166700695925E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3337555766242986E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5016434196677437E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8309576904916867E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2932766796657233E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8535173396116988E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5006884623858241E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2186918141310343E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.8543395665728895E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1252.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1277.0000000000000 - Time for GETMDF = 1277.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.233462397626681 2.1869245251667304 17.985842659813542 5.5656930380440146 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8422707287066258 LUMO= -3.9879045853794040 - EGAP= 1.8543661433272218 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 8 - KON = 0 ... - Time get H 11.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7538191296780914E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1517290873994668E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.6908405806839220E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2304625537944460E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6263749074008089E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5637603441257539E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8472664530098104E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3549058906421330E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0098909173874571E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.6340257908880105E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.8402760762499284E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5126394746275444E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5151206122230327E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7558781598369109E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1716919774483756E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7181815887967744E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3635832091085653E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0847416984405278E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.6449153380074861E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.8991703319420949E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5117550745054089E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4068571882105445E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5255712605319900E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8218063525820014E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2592974316504311E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8093862761414670E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4493493905254340E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1611221494289836E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.3031503753948641E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.4544862096459497E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9735448156850168E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7870360599944206E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8363351795300815E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0745250134689428E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4640441385059830E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9748127717544861E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5827376165233886E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2685174148874268E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0166880095585640E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.1485850400575544E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.5309983576788966E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2345524004238086E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1954831053736541E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3626895801219803E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6952178022732198E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1602462552117174E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7314698430581643E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3878065008299245E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1123597776219185E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.9158760596674824E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 7.1463646111880053E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7280773013701491E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5912943003045825E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6801364844407658E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9498199216604348E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3644470159567277E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8952510227876473E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5191709445971924E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2177236996535612E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.7610155513905283E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.8242570200615091E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2718379378878808E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0274722163123897E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0300225379041876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2304912078728876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5896007560533008E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0758832430800567E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6640679945112424E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3339660487332594E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0693577134901489E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.5725759824129000E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.8720407142564000E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.5091398110107548E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4164871759733160E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5405611775729540E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8383806416343305E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2754309547678986E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8242318766681365E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4625256561373590E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1724976545224308E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.3993257621605153E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5357275974852200E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0419669267730569E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8437920341370955E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8842262739535727E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1137759037846990E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4967583556190220E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0020873847670373E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6043610884253212E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2871037569084365E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0328626842692756E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.2773787823953171E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6298078138515848E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3232973584727006E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2906789232688425E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4712233087930144E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8074209623696333E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2762902673889585E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8338663920758336E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4847012508312218E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2009282457370318E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.7211128036178707E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1252.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 12.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1279.0000000000000 - Time for GETMDF = 1279.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.286034863894670 2.2087753139930353 17.968379390330966 5.5644044798292827 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8386648650799913 LUMO= -3.9847055268491474 - EGAP= 1.8539593382308439 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 9 - KON = 0 ... - Time get H 11.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4741268363969606E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.7833792210610948E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6091395307876777E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5502478017422909E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1944090647053613E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2861843014021499E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6664151039131880E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2352061928491143E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.2928165855843403E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0810968413548281E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4537861556847034E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2374217326690555E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3156498551911717E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6089489572456159E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0618999523280834E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6351190091468126E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3000861627188165E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.0357848881770160E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2648394754913923E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6024736231851122E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2791441849331378E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2238761513546663E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3812576439640196E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7077630366800776E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1690391606599135E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7378710955640031E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3926368015892976E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1161197842612935E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.9458835474953702E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.1707624105243895E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7481717941065824E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6079842581647767E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6940690584241764E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9614800216570814E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3742156307626772E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9034323741617953E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5260174397457860E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2234478314887554E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.8087737709917633E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.8640607537039386E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.3049493781441868E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0549719454728859E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0528279487972441E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2493749024808949E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6052156476552568E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0887656337897909E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6747035691544454E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3427291478684822E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0765671487611428E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.6316979341916067E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.9207585440267394E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.5489854933199467E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4491379913580431E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5673096032695639E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8602776147579334E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2933924093138103E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8388705447236475E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4744384824183498E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1822364864855217E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.4795171712291904E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.6009920579878099E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0947713542702786E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8870483215779359E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9186864864149129E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1422282553705827E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5196269515248559E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0204080630747967E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6201116004310734E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2991292486219663E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0417651186145349E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.3536733086475579E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.6988481428609248E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.3718740566921497E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3078096645388086E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4545744043157356E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7702129479223458E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2215340678144457E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7815393604792007E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4287349081598677E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1457435000750138E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.1881613428768105E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.3694161883963716E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9104499072759609E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7397197278087333E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 3.8003600266733883E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0483171542527998E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4445334645406547E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9613644042237866E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5735857061827119E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2606138355408802E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0109912906841600E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.1177287114542196E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.5130123516610183E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2193804833677859E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1902037395402658E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3502089991088724E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6960655929997301E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1571633368466792E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7303936061807690E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3944401189291966E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1204370764517080E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.9839247152667667E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1244.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1270.0000000000000 - Time for GETMDF = 1270.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.342707097538767 2.2324393466062808 17.949590649200296 5.5629924336733385 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8347721485502806 LUMO= -3.9812548071252101 - EGAP= 1.8535173414250705 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 10 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0790271097165238E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2950453553326522E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0263012033358034E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5311780064590792E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5289273241348997E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8445121560959343E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3680027722346999E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0297237432597139E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.8501603059732972E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0487062280212278E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7015116120574518E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6801381741513595E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8967545554481333E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2901172432643335E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8166812873565696E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4448988313797706E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1515122609795370E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.1910613253309847E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.3446190348880336E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.8743116249759808E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7014871378037171E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7647217734804173E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0157535469310659E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4164801556869620E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9367080037246964E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5524417000145618E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2445695376950283E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.9784385645396156E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0008421114996509E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4155091148432319E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1445022837270926E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1254214346864160E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3082853181376493E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6530475754071858E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1276143631343558E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7062606623152732E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3683637811734428E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 1.0973896467092459E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.8008131537975487E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.0580884470317073E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.6604836196072483E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5396460923718962E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6407628445367379E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9198776840821949E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3417406613823744E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8780833088705151E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5062351921280026E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2080159805805124E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.6884543721031946E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.7703106171611580E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2319541749289442E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.9981837335622004E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0086894470547918E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2151020734616509E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5786308865960450E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0681693246871191E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6587663465017499E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.3304146673220885E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0670657024647312E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.5584925813009249E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.8644465667233590E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 5.5057627346144500E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4160273215965162E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 3.5419966959437943E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8409810060026075E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2787107756272462E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8277455104964702E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4660377356534582E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1759120344123630E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4320840027251052E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5655082198977652E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0685279024141892E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8677128994256691E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.9045300326279175E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1319435933596651E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5122792735032817E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0152213231483529E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6165735416961979E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2967182883016903E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0401945971239002E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.3442364129382440E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 6.6942229537403364E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3695492496785846E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.3070436106518173E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4548586214100396E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7725599593964034E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2229773577464584E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7834622667578515E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4321210883849744E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1479706074624119E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.2130747475493990E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.3865358274360915E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9310334421525113E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7544190806547704E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 3.8211656061548638E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0635494141506570E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4609203563841220E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9693136010801027E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5742962489184720E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2618794897889529E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0149658891123181E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.1135098639606440E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1246.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 12.000000000000000 - Time getdeltaq 2.0000000000000000 - Time for GETMDF 1270.0000000000000 - Time for GETMDF = 1270.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.403458447068978 2.2579240023078606 17.929488723261116 5.5614533974188864 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8305925254899469 LUMO= -3.9775522313753617 - EGAP= 1.8530402941145852 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 11 - KON = 0 ... - Time get H 11.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0244023134472524E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2650637906618272E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0769206863119347E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2592941704819847E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6856318884768129E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2753381066807901E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.7646914333582302E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.5507362349624962E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.8860079308153956E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6180372826865046E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6417651271625218E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8833781997184005E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2900105638723467E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8231017981817921E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4540518993211293E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1613320634484836E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.2852876740101564E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.4299417841539039E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9489658529088274E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7653933324065534E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8186337832035733E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0607786924985447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4538175665833606E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9675134181884602E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5777643225023397E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2653289147568358E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0148281065269771E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.1395883915202916E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.5287218486975718E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2367978187195519E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2006112885850655E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3695048713422437E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7028690137154143E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1681436230824858E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7392193853993376E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3951577650939129E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1191658311204833E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.9777479739261423E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2018151420216725E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7772075101603093E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6344188731062275E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7176955824946845E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9823155101027510E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3924039793676855E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9191838118715054E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5395712726906652E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2350490985468809E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.9076297610523056E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.9479762105094665E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.3759446389255459E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1148591140304234E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1032151454345467E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2916683601058594E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6406378861310031E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1183764520316117E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6994126772473805E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3633150164338304E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0936910488368312E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.7739373544337695E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0387513595449036E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.6467579501173759E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5300476703147297E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6341991638266791E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9155160508054223E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3389801206974425E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8764410025795542E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5053793767094703E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2077097100160472E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.6889896106233664E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.7730555325672412E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2360228092472880E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0030468656814264E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0138137258338702E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2201397104358875E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5834689942882960E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0727619620686255E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6629786436794802E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3341328042315581E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0703415931345717E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5884632738952860E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.8896666149953489E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5281335065160420E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4345194183392778E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5586644742124918E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8553825970334401E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2919000031151882E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8375745369780816E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4743539722417154E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1830314505800743E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4872998346318127E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.6194606180024493E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0997873418955351E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8987480738560407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9390712913700554E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1552538359846949E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5321966745650570E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0317081350640365E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6344703368531555E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3049561431444090E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0540457395791236E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.3888451740676828E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1237.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 12.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1264.0000000000000 - Time for GETMDF = 1264.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.468266296797687 2.2852369122191525 17.908086904279639 5.5597836445870916 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8261259707631750 LUMO= -3.9735976195725402 - EGAP= 1.8525283511906347 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 12 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6101827632020189E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.6170403096543726E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.9294762716841607E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4443472120317935E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0956219536546463E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.4050124189150033E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.5084142790139410E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0783267753939931E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.9867833076612236E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1450831826895786E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4905653945972439E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9781355887582563E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5747692383882850E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2558932485173813E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0029647244591544E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.0647831566693640E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4838450617887844E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2099907784430854E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1847101543091014E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3601804137806113E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6975037056731210E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1651540053957419E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7376470597740834E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3944225413231592E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1189166343905654E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.9779953065249885E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.2035259039981980E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7796197980852781E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.6370842816667590E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7203569671628856E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9848316394076591E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3947043810146340E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9212403725710203E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5413804790309626E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2366215340620101E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.9211688420197675E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 7.9595436219825899E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.3857645771214777E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1231505038273895E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1101798342602081E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2974943131591772E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6454938906184111E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1224083890380996E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7027486776122203E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3660655717728787E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0959528906617777E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.7924818981122144E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.0539169394479018E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.6591147767903749E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.5401024051372474E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6423530413998151E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9221163488912794E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3442929375505628E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8807259305475554E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5088216009928601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2104569790949427E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.7109016383711833E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.7905584205950618E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2499512232250254E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0139905560797615E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 4.0224330533078501E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2269442673538151E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5887803012381028E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0768127217962729E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6660790524980484E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3365881734728191E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0722482901570629E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.6017704070684431E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.9005845482195127E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5357052275439855E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4408721144861829E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5624836414172023E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8579028032993392E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2926616161100810E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8391443923349016E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4752910004744990E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1835310509411556E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4943608530684287E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.6166850604408864E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.1095573045122364E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9008797020633210E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9313441391186643E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1535662969872646E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5296875705294042E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0305312986579338E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6286305637436271E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3055334591172141E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0467182676165976E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.4010576273385595E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.7339467335614245E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4078963529491375E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.3391956694449618E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4812153160146408E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7964297544258443E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2446489111871415E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8003376567321538E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4395151737289780E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1635137298071641E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.2792440398170584E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1213.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 5.0000000000000000 - Time for GETMDF 1239.0000000000000 - Time for GETMDF = 1239.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.537105990300592 2.3143859114247722 17.885399505578739 5.5579792301810338 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8213724934158764 LUMO= -3.9693908117964840 - EGAP= 1.8519816816193924 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 13 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.9380658018798336E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4534066900638880E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8950121011903640E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9096509381832938E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2804414621876425E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.7389532735038244E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0758550223405372E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3040060246735123E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1047781157944598E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2782047521685556E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6977485263702796E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2825306380626067E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.8023583692041782E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5655294825338615E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.8862389608949073E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.6095717437077965E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6286115361106042E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8681836639510294E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2744528179519108E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8081864376240375E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4403307733834581E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1490596796726038E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.2357541103815777E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.4216409906568970E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.9606237803322415E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7852920053159664E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8405667499574747E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0816682270451423E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4723218479127951E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9832208271175489E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5907342174603656E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2758351815023161E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0232202893867282E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2059059924866062E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.5806754556696490E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2771999747847076E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2318239334981911E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3934677778901801E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7211518482950225E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1820019324714224E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7496491766522126E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4078980692389109E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1386345288855182E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.2085606251401941E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.4472972455552622E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0229562781621837E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8711184641447858E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.9396614304187949E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1864218930088839E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5772973200055560E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 2.0847042980776109E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6863402785283199E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3641694440735819E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1036083491511306E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.9286668059074259E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2241074233758695E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.8453214490938876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7299937300238071E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8277154779109424E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0977604925652713E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5071801301734808E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0293324798359436E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6426674465108704E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3297685175217566E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0765468516638066E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.7160656470075537E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.0572947485914028E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7145554954729505E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6277526255522616E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 3.7477632108817716E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0354441182822711E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4586344071764188E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9915613602705662E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6133350211333664E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3070178273011379E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 1.0590306409596906E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5802920324340448E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.9527716917150428E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.6343485432819307E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5655257352450462E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7013170306465781E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0000446571420980E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4318880242901741E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9716339672015692E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5980661238756966E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2960299500264227E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0509260128799269E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.5209617139980764E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.8968164512739349E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.6017412930486898E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5383696800627149E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6861624863604447E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9920510513647969E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4277246879478298E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9714230248268905E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6037171590710386E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2961853812498703E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0582645870726992E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.4909856923331972E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1221.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1246.0000000000000 - Time for GETMDF = 1246.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.609950749620715 2.3453789870091533 17.861441879155276 5.5560359970604951 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8163321427609969 LUMO= -3.9649316739067570 - EGAP= 1.8514004688542398 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 14 - KON = 0 ... - Time get H 11.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.7526362801672040E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.9767182338175129E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6687462576698859E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2567261495776147E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3917972545074431E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.6116279022796505E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3498059585010971E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4636238048368906E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5576726717113640E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 1.8986151009092733E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4170302955052172E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0634610614324025E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0258254788634353E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0909234998240969E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6481028350586762E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5662889261600661E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7506282271883009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1322022606296009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6607195903683980E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2993120048987450E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0208198917394107E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0513341306209796E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.3728366497262101E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0606776766937145E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0305495709880290E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2186531707667498E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5764414138818026E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0667717044453582E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6610758182267205E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3372679333878423E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0781902061163251E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.7045154828491178E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.0355537340471841E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.6924076119457823E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6098213335454830E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7577613265504795E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0750689650194118E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5150615712288271E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 2.0561040414701637E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6802492475154196E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3726492542609492E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1210475336920211E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1534617885358216E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.4723847443003422E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0990056782728175E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9773261401320212E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0614447693876343E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3137564470209213E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7034818605997657E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2054409742899850E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7990450018601223E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4674644388534830E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1969506941156283E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 9.7627189665772107E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.9626032434276794E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4942892175068323E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2966561137068879E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3198373766983877E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5231518813461093E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8733909696043725E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3480003497056146E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9201074064056911E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5701566713488546E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2839536100983651E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0498962810245871E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5849749531519137E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0196037871284034E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7396509767215775E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6929737873568911E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8370795429898408E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1371161224313937E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5648583257265045E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0969659342284785E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7144197173024622E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4015466565098222E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1457768067657526E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.3664520584013644E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.6573414276026597E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2599925243489452E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1164517067547877E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1825987118215835E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4188873954121846E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7944424552117653E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2846058378434009E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8671508783540958E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5259016272750614E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2473688748571021E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0197065414274675E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.3317797106019498E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.8121064344950355E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5707660706616480E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5488057764941914E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7182479317721118E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0366820169547282E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4843460622037128E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0297097336197112E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6564527527407336E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3533618670180658E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1097789354153065E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.0327745283502736E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1224.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 5.0000000000000000 - Time for GETMDF 1251.0000000000000 - Time for GETMDF = 1251.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.686771590638671 2.3782242186242653 17.836230433088293 5.5539495829127059 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8110050148531647 LUMO= -3.9602201035765905 - EGAP= 1.8507849112765742 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 15 - KON = 0 ... - Time get H 11.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2734690781073255E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.8820079613111105E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9075432715786071E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0786100816153628E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9494916898641357E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2487815414905512E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.1103345149391437E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3525762971062818E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5970220595671343E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6807133716222342E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0460855021220414E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5702035178832841E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2113700147453610E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.3927950384320447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.3181389851240120E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7275795451561251E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5016695222166447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5519751366952512E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8126782173898413E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2345257697398146E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7804558731238096E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4224235972193355E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1390883491668724E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.1412140434954381E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.3496151227203654E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9189536018022793E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7737456844165749E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8550561003436457E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1166677958438527E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5221893267257656E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0428583229481490E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6558640651975765E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3430595088292918E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0899673289488376E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.8500858852480491E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1890173725108752E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.8419187798364192E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7488070531453985E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8613437580714560E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1405207312484862E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5548216153747916E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0787563026480882E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6916892786600357E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3769017670473005E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1208388805972191E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1250432210365773E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.4297244245791205E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0499483978126989E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9268334523233648E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0125251121736483E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2681222728037085E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6619940363126204E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1684130824262127E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7664479434742475E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4390706293276878E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1724234139087741E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.5522748599918827E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.7830231148823259E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.3417215923067261E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1675469459055989E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2109262743394993E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4315131847151292E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7964727200568973E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2790347387058318E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8573966809043441E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5138225117894422E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2338325916516624E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0056740995523228E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.1971851528805928E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6817740229652145E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4466198218250383E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4400227938723447E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6194591768179407E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9506808107981897E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4054824798724894E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9611112733741720E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5989376489500273E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3036161039536864E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0628775637400167E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.6663010101517557E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0660921558385326E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7623461557909650E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6981307733062749E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8315572936653552E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1244784537420855E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5479618415147343E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0775492437508092E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6945223002551302E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3818834965206861E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1271539257506902E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1882057517977955E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.4977801745035322E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.1121108174688743E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.9840132021472527E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0749625895841746E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3170133306725802E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7113866707395573E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2044588376957108E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7975620991705910E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4660495040175192E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1954881529163686E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.7144514654701197E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1255.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1281.0000000000000 - Time for GETMDF = 1281.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.767537235066232 2.4129297210731311 17.809782649035924 5.5517154278530780 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8053912593467443 LUMO= -3.9552560366809097 - EGAP= 1.8501352226658345 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 16 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5333805648860777E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.6241752464352182E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0970372584363552E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9066106711702631E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5372342830056738E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6739946099912917E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1241995219881673E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.6965694793873496E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3764649065235481E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8324642069631487E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7856423413274989E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1130768888599771E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6427182030409604E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2827536661175198E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0058505624899183E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.9178061904716657E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2549778739096062E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9575222736408797E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9408762926407270E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1411324045160782E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5097326694534239E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0095850516876901E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6122079693148272E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2956208536585301E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0427780202104664E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.4039988783590758E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.7809611663527392E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4770419258831637E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4278781693440905E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5825447012305389E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9006226878180996E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3499412888927651E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9048293363743696E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5447552905722972E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2532647389873475E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0171468379782667E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2577788740323399E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.7060248387651455E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4472228894208996E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 4.4256888431792873E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5964308531255540E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9230647446976121E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3761459622129166E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9318300747972472E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5707965195232987E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2773827962053730E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0388862936583365E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.4500054287062198E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.8736079161801911E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5917604657729214E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5493140476970950E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7014766696152890E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0118531890721556E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4508753804219907E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9945060159010097E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6232128752236008E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3211157168235843E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0753001600249945E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.7527045611324183E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1248862365536070E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.8001065061930035E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7218765564238652E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8442887762002442E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1299586256139378E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5484787613549997E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0751226292858860E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6897659937953335E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3760379502514297E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1206039429723091E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1263308021893863E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.4329153942898074E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0539151469640728E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9310311389660910E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0165692993809898E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2719005282899616E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6653435014623028E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1713597586625610E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7689738562864932E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4412404603092455E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1742762318078803E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.5671137678721152E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.7952977406425816E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.3529514982008095E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1764370567752849E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2176484527089997E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4384162184153411E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8014479624971500E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2832735702138507E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8615331498494925E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5171863765317539E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2363332579923281E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0078049506034858E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2134299361769081E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6924243924404436E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4606319466188324E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4467762805311395E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6266545322405364E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9558577807620168E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4146240562572530E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9767520953450912E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6070478281449141E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3108403251749223E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0668133043623129E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.7041485130612273E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1278.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 12.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1304.0000000000000 - Time for GETMDF = 1304.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.852214018356442 2.4495035839482422 17.782117099998853 5.5493287827011564 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7994910867822735 LUMO= -3.9500394540839707 - EGAP= 1.8494516326983028 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 17 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6526505443531292E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0472521076578811E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.7115334838678820E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.3594199407641643E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8761631258169551E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9312222529166423E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3217631317439249E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.2292470317145714E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.5753580630834030E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7765519258446965E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5330535267874552E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6558701705470256E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0246349438535205E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5617370546117115E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2163993233871295E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.5483987999855913E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.5416252574678211E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9853803468845612E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7679777638309773E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8090184197869803E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0495174303757366E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4454469682355651E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9634414512248455E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5778869386640082E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2689087828254841E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0209514381021023E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2175570241815876E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6160797973502383E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3493642238056083E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3290042103238946E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5054153431079982E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8400399887384964E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3020502081250171E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8667489288803907E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5143155626118343E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2288180049058184E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.9743187609302453E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.0982160055587116E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.5764833434567294E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3417773437924865E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3396671167705847E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5261251885021494E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8655165618118872E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3289819395255762E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8931380740827564E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5390299101802896E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2512862490599019E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0174377584881711E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2736648088221898E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.7285951144135936E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4724955900198324E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4512193597689986E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6207925435682853E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9454944150408835E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3963019013528708E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9496319003664553E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5863192981413476E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2907880209134248E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0503761416202906E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5478956135531803E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.9566300497925226E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.6619061661322689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6084004390323230E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7511227457542873E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0534839101648004E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4857230718211554E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0236395892325731E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6475396602544379E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3414056532212726E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0922125426304774E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.8936136233286334E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.2422268182492644E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.8977367434209782E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.8031245647450760E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.9117298289426117E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1860070137668117E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5950697146726043E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1137747108213034E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7218615422365247E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4027012884554324E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.1427092605487132E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.3096752529220339E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5851880332322708E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.1809668494561265E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0356940839435538E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1031178454886685E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3440028524012178E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7256086276850056E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2205570715527756E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8097634502112214E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4756418309502806E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2023715356690445E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.7961638800825313E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.9865003499435261E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.5124572401487058E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.3137494404609242E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3223202794706594E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5279557053513599E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8745894553594553E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3435697826812429E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9083623570281816E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5561996136170819E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2803091919977305E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0386136395368339E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.4277029799295633E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1279.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 10.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1303.0000000000000 - Time for GETMDF = 1303.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.940765794365934 2.4879538048801799 17.753253468006957 5.5467847179593992 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7933047762763641 LUMO= -3.9445703887990522 - EGAP= 1.8487343874773119 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 18 - KON = 0 ... - Time get H 11.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6220076416131990E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0359992809599206E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.7017460645424354E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4002593676741864E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9384517457204939E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 1.9991506103538281E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3872231323923678E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.8216879489854136E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.0922085952918046E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2170845908428021E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.9027646915790193E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9628567317208088E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2776357820575299E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7691329286928514E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3857547699180905E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0927433725149704E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.6622368644428960E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.8946130323821464E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.5048755110975733E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4057483945314502E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5324425015303973E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8360912648794923E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2793299610857076E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8332596424031067E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4753191383887199E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1877628629530790E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 9.5655047829268369E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.7052232005936361E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2077713143260382E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.0019601733897190E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0307404058914642E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2483245204772970E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6179222623046172E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1099478701991359E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7005946730819232E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3706974975047359E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1048226791210425E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.9053862950549956E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1783004695902264E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7908037509601940E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7046542162032523E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8228174725762898E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1067077121971209E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5250674595689304E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0525646216018600E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6686607828830802E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3566986101221090E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1031633806446450E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.9708806605415248E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2956984564775951E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9338076674464446E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8265103136380105E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9261309203730832E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1939427214133786E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5984774554288492E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1141694173110182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7202394952953171E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3997966341605661E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1391168452945521E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.2703859033704816E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.5449000380700681E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.1409314300320261E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9985130479157647E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0688591385062978E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3122905529481272E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6965569777104292E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1953990847478622E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7874924873595432E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4554435434632751E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 1.1851494230441517E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.6510677227712449E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.8595963071137476E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4010063915986848E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2133475314519728E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2463033089745750E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4588032438165328E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8174818034187865E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2953128286928859E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8698798065486244E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5233969641315070E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2412049166243833E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0113676562895080E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.2405526846685007E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.7158167915692957E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4722226749959191E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4610648508580653E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6349367960042400E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 2.9624747099887827E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4141355581264179E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9682588892067088E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6041945549716274E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3078871319294194E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0667133842900967E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.6958218403765386E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0858874323675991E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7848170698093782E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7059023344786510E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8409275759931916E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1292746172084662E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5588420271560608E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0818902157770935E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6979750938617144E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3901102491331585E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1295409052536343E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.2292840037089263E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1289.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 13.000000000000000 - Time getdeltaq 3.0000000000000000 - Time for GETMDF 1316.0000000000000 - Time for GETMDF = 1316.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.033153837121802 2.5282882188005411 17.723212561532240 5.5440781335168730 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7868326836069377 LUMO= -3.9388489335163421 - EGAP= 1.8479837500905956 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 19 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4452306164462136E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.3028051595749339E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0722843244838121E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0277989734323061E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7200052979032829E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8726573259049140E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 1.3153445381703932E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.4249150174108287E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.8833316176908355E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1162013369743242E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8625610177267511E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9555541567827248E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2871237282817702E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7862342465302383E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4053833079064049E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1122028101140380E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.8419374772330528E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.0539715707029771E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.6426691488198344E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.5229304526994696E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6309725763628009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9182845435071769E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3475100939363003E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8895866805257455E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5217163635616870E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2258977509338465E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.8784377395855216E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.9617032071599425E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4177890204408783E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1738105864007622E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1712819325301354E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3632105156389258E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7118024037431354E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1866400485848203E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7632298399128388E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4218409196686821E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1465745997085719E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.2461755052397621E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.4564156826717465E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0132069679141864E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8494259252684913E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.9109552818494819E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1541618183972275E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5438647921482982E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0516977228268729E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6547878534112215E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3392848963178494E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0891866719653365E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.8587085556035561E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.2056839495182601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.8615852061016938E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7685756010551472E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8796691081977031E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 3.1566910307923024E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5686212490327875E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0902470865280520E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7010787889404355E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3844571045140697E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1268392552388207E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1721759076790477E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.4663762950066825E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0781883970406625E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9484035757885181E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0288561375945164E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2803735283692959E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6711083345176689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1751325185448422E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7713506217376107E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4426124739230772E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1749403672212111E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.5700058988512637E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.7953066224267786E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.3500205094157991E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1729842631687006E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2143255551962966E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4336200549489604E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7976876371127446E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2795987320023414E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8575452287450389E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5137302522560958E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2335665822149622E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0053990973091231E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.1944118157650792E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6800565079461194E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4443782815383202E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4377279628804445E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6178282591947664E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9505620169345548E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4045987423448878E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9610646440071378E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5984213952435766E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3039125335012614E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0624945367965211E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.6690654654830723E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.0711214661400845E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7618354531996374E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7054582452688010E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8368197508020785E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1332714200971168E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5520696667058473E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0842216841288064E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6948664693927640E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3872236692691331E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1330936189324348E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.2359453418566773E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1295.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1320.0000000000000 - Time for GETMDF = 1320.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.129336740080504 2.5705144232148416 17.692016332465844 5.5412037691306244 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7800752497006238 LUMO= -3.9328752484988860 - EGAP= 1.8472000012017378 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 20 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1387614565108395E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.3988203278099185E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8812195788485724E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2763204154802050E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2408954968884398E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5633437176996168E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1126974720780947E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0749151223957760E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.9673200422705186E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4824535678578137E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4153236394840469E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.6337566802991930E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0513186982418219E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6105593461035461E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2725935514845688E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0105835647000738E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.0562923287619270E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4415141086238137E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1620616199121727E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1438321286557667E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3307434443852202E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6797854630888907E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1576067794404352E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7381118831982789E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4007352641343118E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1291776556676680E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1046423134066856E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.3423170234843127E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.9218143697581382E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7765524289200556E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8530333297259745E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1082255298464645E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5074883713838148E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0229194128695838E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6320338933617506E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3167071912789652E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0623258830388949E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5710559005747200E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.9154220816436407E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5797001974333682E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5020565808684410E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6326137564657301E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9311359250883129E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3651651925860051E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9085174307598152E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5400693231804041E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2427800322178939E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0029018282509128E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0934395185749963E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.5315854724801170E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2712704423640844E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2542541489609675E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4601156273517120E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8159811926720124E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2919243503061182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8655272326917327E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5185640189763205E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2362139090171809E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0064296618317314E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.1941093910131713E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6718813807042920E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4327867760051163E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 4.4240952012941648E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6029206285093096E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9343439900131330E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3899804357796484E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9467173428822093E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5857674062758065E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2918230929415131E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 1.0524278115653374E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5744289446409994E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.9862970963896487E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.6925808511465448E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6387971242012327E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7802383445750820E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0807989492842580E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5108781720462048E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0465473760111763E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6681378500749133E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3598089321220641E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1085510287500711E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.0375817940469005E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.3680062051550976E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0075056040886921E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8983594957974219E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9939607177075231E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2569946739613442E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6561863819551945E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1664114946418067E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7664980589415791E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4414691662523182E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1755041384731157E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.5889962636874770E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.8207440523669902E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.3860028376439004E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2050586063501214E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2466030691912238E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4657832159723512E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8368418725222000E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3094859358252506E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8796075806903900E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5413226250871048E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2572165530855273E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0201839373280563E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2966966630237948E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1288.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1313.0000000000000 - Time for GETMDF = 1313.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.229270313268373 2.6146396994579257 17.659687892461083 5.5381562157147517 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7730330095148288 LUMO= -3.9266495698409383 - EGAP= 1.8463834396738905 diff --git a/examples/QM/LATTE/log.8Sep22.aimd.latte.plugin b/examples/QM/LATTE/log.8Sep22.aimd.latte.plugin deleted file mode 100644 index 5d2f590449..0000000000 --- a/examples/QM/LATTE/log.8Sep22.aimd.latte.plugin +++ /dev/null @@ -1,12604 +0,0 @@ - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 1 - KON = 0 ... - Time get H 21.000000000000000 - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1179006122534787E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2447467007814534E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0816438347235344E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3541892482555884E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9509785697172717E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0217877225321459E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 4.1283384995294270E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8857903898993342E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0564428112801458E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4925999542780843E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1018006857121954E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2562356612081444E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2673819033465250E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8097138121816485E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7242763888167829E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9047346227661919E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2786206882452475E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7955823320647823E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4199482018417697E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1259699044030569E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9473541806661672E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1213525421054413E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6749876171657831E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5266252177711408E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6132141087996672E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8856776106422899E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3055792151005505E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8426685193251302E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4730467321477647E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1777771564691619E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 9.4182061727288158E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5321245240900225E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0242121402431792E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8184609591217509E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8542122204887619E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0830280817184530E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4662119013640904E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9728393274576206E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5781907292122810E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2625025691548331E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0099708624977666E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0795737655847688E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4635387486688956E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1707575776660519E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1365630032430545E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3092266038536877E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6473669700877167E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1178875764249483E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6943083824827454E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3554480871036390E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0843613340583147E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6749301075883523E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9399905822109531E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5520219532922965E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4416550437631486E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5533602726900426E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8427258325081084E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2876731620158353E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8449095584571751E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4879797394229399E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2002083771278649E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6816576977687419E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8105422129937097E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3016569740170780E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0846737931209418E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1030223663085508E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3112024233616921E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6724211732442882E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1570967234652016E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7412216113399381E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4056844577226002E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1348233464048008E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1638918675585046E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3998918104223321E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9749205583159437E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8257398077566904E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8987146844249310E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1509794773398880E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5465074493524753E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0575208203865714E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6626144905274032E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3443024471371245E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0871969990944308E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7865270614884139E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1010974878049637E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7389648588923592E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6419534882602420E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7562175592142921E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0372371284670407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4591439995447217E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9827472996780671E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6064927166326015E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3059553438665716E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0523804050421859E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5276230521458274E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 111.00000000000000 - Doing XBO ... - RESIDUE= 3.8005815116873233E-004 - Getting forces ... - Time for GETMDF-GETFORCE 28.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 160.00000000000000 - Time for GETMDF = 160.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.005048920306102 2.0935268126760067 18.062222038862252 5.5709977791022096 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8578873450050475 LUMO= -4.0018256631440954 - EGAP= 1.8560616818609521 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 2 - KON = 0 ... - Time get H 22.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2354266265797200E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3405462810540687E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1593385865170678E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4169822202652060E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4572542919246771E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4292955084366277E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4559609230998554E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1489679231122558E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2677255553027464E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6621470221589441E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2378126028145253E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3470694668473797E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1420826205814691E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5110026863980366E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2864668555742114E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3553730673041571E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6398126919069398E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0850622499013483E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6519403979620151E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3118814429891046E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0437127472950891E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3151132903580560E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6315202884581481E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2930499754300087E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2272985543156949E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3776910515204150E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6997799731365291E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1584966094501112E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7260801552509974E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3804986547238940E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1042323504462104E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8332865599838328E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 7.0666313689571325E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6535855996742157E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5232618228752131E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6190273378089444E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8956188358186807E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3168514662330608E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8537901946835689E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4832944450482444E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1868548233096021E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4966544628150018E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5988152437034273E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0802738843790394E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8652144757355131E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8929816037480691E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1150418688952186E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4925664199315634E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9944845552899437E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5959376709062667E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2770324131494704E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0218557111585369E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1766842185970745E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5428460427341406E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2354922619457511E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1893655211566738E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3522802311836131E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6824724663754296E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1464927613124019E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7176182698364073E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3744312354901922E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0998120192340366E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8007934273548472E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0424044373851302E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6354143573855708E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5094483702712296E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6085534560470478E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9045665872473592E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3448964991956700E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8932266865334668E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5286127919011960E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2342682431665253E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9666053188229853E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0485174080990873E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4998117998982252E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2506776704319691E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2399528332737191E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4244385105353103E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7668534130498301E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2354118556222602E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8055001937966608E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4592549391068133E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1793566123685650E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5305985325921938E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7040596124788863E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2210236961846022E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0289772346445716E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0616399132886727E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2857050413781508E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6596502777920250E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1501689317915407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7308376953906190E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4063195052926858E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1362022434013852E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1693319603791679E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 111.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 28.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 161.00000000000000 - Time for GETMDF = 161.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.032690592773982 2.1046338692736910 18.052915274706507 5.5703897640696782 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8560004927566895 LUMO= -4.0001322257540428 - EGAP= 1.8558682670026467 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 3 - KON = 0 ... - Time get H 22.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0101272192330146E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4685324517925746E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1985585638035783E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7679393803179408E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8567781548657347E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2690948087989984E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8443040460295386E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2842267395946116E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5490749567389521E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3502136362728585E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5055701399567809E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8990421547360192E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4556326212944448E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1261646950599946E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7784275739632989E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8838942954618787E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4237691996306125E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2891040054504614E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4014882348776254E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7034791358904187E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1523147536228748E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7157125040467847E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3690087716344834E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0931733372077090E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7340393566393004E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9811245755335705E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5818071258428859E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4640536902562644E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5707823269337524E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8566515408723347E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2855798200716038E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8288146368394820E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4634194396290212E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1710825831290350E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3717587446029427E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5000822641335674E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0023270953557528E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8037459721150810E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8445515437857125E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0769152137288813E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4625709715841992E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9709009069224237E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5774047579242279E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2624773826352964E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0104292225143752E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0870456109494171E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4725489190564645E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1803889400403591E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1462057343011338E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3184917258566315E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6560239119177709E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1258119042855128E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7014486264343986E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3618042693508414E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0899625424443116E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7238873902606429E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9824901416382090E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5887185990144417E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4731631732020105E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5803104925236084E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8656710338026414E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2936939014783775E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8358783382410593E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4694474526066870E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1761660534403973E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4142293960430834E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5352324380162372E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0314442329456597E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8277581932154590E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8642200550498274E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0930435990228489E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4971325007783207E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0164547809287114E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6283152604046336E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3149870081718973E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0620626600399419E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5778273373193770E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9287575676924007E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5972448897989580E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5214831878581663E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6522784796488850E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9510616172956361E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3838375717843974E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9266033213227729E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5569878719645658E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2580825270447349E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.0168310637936884E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2183149174852588E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6394667541658237E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3695936585995696E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3461900745001003E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5116354268893701E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8351765379852623E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2929436127583358E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8532952950067738E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5030199307375369E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2111422975635833E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7744035087998782E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 107.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 22.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 151.00000000000000 - Time for GETMDF = 151.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.064518404473738 2.1175174146051221 18.042229576574641 5.5696743037874175 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8538274394796037 LUMO= -3.9981883568235874 - EGAP= 1.8556390826560163 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 4 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 1.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4205850064413328E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1311928160184852E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9522408197791865E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9428529829172998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6586674600170834E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8270936755555578E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2803393166451738E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1464709270550060E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6547561242424891E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9237470867069533E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6975529295601994E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8124484311309317E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 2.1622590544367881E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6770542346056239E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3099688839779411E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0290018460912265E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1187193573528660E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4276057006873444E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1022495743513474E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0584271249644033E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2331752457759322E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5787858653147921E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0586960165491774E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6446197725450418E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3145074711173876E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0510662877161181E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4066917389602480E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7253777156217609E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3812236093797594E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3062603833909918E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4463623168612401E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7583719566237619E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2078438264294675E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7672654502032259E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4146495117550728E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1324169502113790E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0650859707608333E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2567770703635404E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8092575794255197E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6505196671375870E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7229368454738676E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9803867951372354E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3859539366455351E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9100892689749571E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5291399901862235E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2241726876638381E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8003131832058443E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8458306740358807E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2811583712019115E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0285432262597851E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0257448485903069E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2229406254913329E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5802394221230429E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0657101584831139E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6537912816971811E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3240182950013946E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0600070821098484E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4864497651437887E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7943068948750351E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4395832282949641E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3550114625645620E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4866889375706478E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7915214584339765E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2349617712080772E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7893846404604119E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4326386743590547E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1470187022410983E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1834984061733849E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3528605426531612E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8870130992261238E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7134274261395603E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7737946101401576E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0216629198775991E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4193047565290726E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9430212994109297E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5693091270918558E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2674128413436847E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0237422021219800E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2698292658278660E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6810112997472970E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3967941227028859E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3602788046825935E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5235592221738443E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8469782087370277E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3006041516282494E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8598900197730472E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5025758415276869E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2151724071429726E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8202557197168971E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9338757785762937E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4155347700989296E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1888493501905941E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1985304122249545E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3988367675874542E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7440272276635369E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2177815139912127E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7906787164179150E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4507284262776921E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1702860902573775E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5368157815300947E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 80.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 19.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 115.00000000000000 - Time for GETMDF = 115.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.100522140146253 2.1321825101923064 18.030171510908211 5.5688493352269139 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8513680577887568 LUMO= -3.9959938633429508 - EGAP= 1.8553741944458060 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 5 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7201774728291541E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1101899992363107E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2703223110561765E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8406611876397054E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2820673766214004E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2684494787374998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5987696272783403E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1484845127147647E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3995327286423560E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2438808122222689E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7082868433423464E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5939286842912033E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7713223346026439E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1547756222095593E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6865596832604801E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3270371827589500E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0484548120470727E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3100026911475666E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6026695836551852E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2560035373794278E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1900168479269695E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3438791184225991E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6708253866525311E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1345831122454584E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7068160400368626E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3652617055992522E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0923514510707832E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7417271239509375E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9967871603182630E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6008018973763285E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4837308681433541E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5896934407197989E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8740660038550914E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3011899352720633E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8425558725443381E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4753615129592390E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1813638782776081E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4596439259575504E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5747898931055602E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0655508127283042E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8570563659922072E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8893663711903059E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1144906786906290E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4940060749933934E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9971474141122769E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5992810054044071E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2806824312150411E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0255576565754154E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2125991118786601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5766271095668571E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2665688476949413E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2174925773963423E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3774042895728940E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7046664685670407E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1659401827633928E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7345285874270644E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3890539385386091E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1123944654300999E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9084097876224178E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1341785812251146E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7133546782495159E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5755170763328579E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6642944234444030E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9345772478706067E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3501904866662926E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8821799674384465E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5073799985998448E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2072183253053481E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6684060757468160E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7432504852481543E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2015370616563814E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9667336909919868E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9779135541095911E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1858737870038567E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5516544432946375E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0436474734708554E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6367773802983265E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3109224816787446E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0550793572150496E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5238371916318556E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8865246838356597E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5630722251009956E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4956038891541539E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6332048480858248E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9357849484767939E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3728907727615933E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9178991728097117E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5502266137445986E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2529866033617054E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0126122163001128E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1898932080548548E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6204819404447335E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3541615585572799E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3288705953159479E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4996450182234184E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8318458689113868E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2879476091475226E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8529622280993863E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5036860645523120E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2135847882177586E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7799546239230040E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 81.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 19.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 115.00000000000000 - Time for GETMDF = 115.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.140689981285114 2.1486346827288996 18.016748565196199 5.5679125467245383 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8486222229616214 LUMO= -3.9935485430286315 - EGAP= 1.8550736799329899 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 6 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8824744042301944E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2205422699403057E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0347495153409998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3804050979397999E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6704052233582640E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5528729214123747E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8104964446925553E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3083702062053337E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6218192322439222E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1879117334083809E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4435385226847544E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1704373993467492E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2257732329354916E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5145053464248335E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9722314394421403E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5544613259810269E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2298518985409679E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7589456344193692E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7613066297832489E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1832648429627213E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9325683758150163E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9387919029465479E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1476198355973040E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5168104502704125E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0132917057491539E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6110336032104655E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2894639597860191E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0322719518951473E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2649354362640537E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6180533133675112E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2997488038108997E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2443004928394146E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3991981949199612E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7224610774645441E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1805106538153041E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7464795423194346E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3988644689266749E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1204519061447371E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9746023856918100E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1885434760332600E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7579745926794601E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6121280883326676E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6943284498214268E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9591842887199959E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3703405727104609E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8986795868869422E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5208792736309817E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2182599928856064E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7585969749403034E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8169423600726873E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2616497320533426E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0158299735869605E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0179004789919759E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2185319298605464E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5782136203744699E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0652970444956509E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6544298153675641E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3253085295872324E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0616666878959791E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5047497933032901E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8130001640298588E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4577991015491989E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3721959386289200E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5025424782730852E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8058901868632802E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2478188199670512E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8007648705520296E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4426246863763481E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1557204082635053E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2588381406244480E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4175154907152319E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9424021259246729E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7608805786580888E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8142755620640401E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0557223418270496E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4481550120469819E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9613000112883583E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5714873846661703E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2590750664287498E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0086353974259055E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0820017345217821E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4757532669545981E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2034709874249074E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2045145143276841E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3979707936282466E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7466029450806673E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2199908578102168E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7947532349182893E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4506396084357220E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1724066162344116E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4716456899845980E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6552097993953794E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1951554997108360E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0069948187569935E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0549785751409217E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2820413053968878E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 2.6489921367556235E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1408430583846894E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7345014313718821E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4017675908917226E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1283196599265466E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1737728524776685E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 81.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 19.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 115.00000000000000 - Time for GETMDF = 115.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.185008458301187 2.1668798968981102 18.001969159635813 5.5668613809083443 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8455898162715929 LUMO= -3.9908521874271989 - EGAP= 1.8547376288443940 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 7 - KON = 0 ... - Time get H 14.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8939869375197871E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2348265129210834E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1796093418031735E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5147970583337980E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7891682211974587E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6547652568864599E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8962536690965148E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3796179705063416E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0208445622330586E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6678458410861516E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8343887245504433E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4876803315063718E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4826428578638158E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7221163107382651E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1398051344090341E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6895834577823621E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3387249255147893E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0635678166703855E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4670165469535874E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7511254836061241E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3893901860613269E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3062148503247855E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4430935748730462E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7543953978304003E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2043110139424726E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7646021533757050E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4129166143739269E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1315096641872913E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0626272639671157E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2592315196740032E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8151080306600988E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6585204960258864E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7321208450347143E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9900377669367373E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3955643566608842E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9193179097154456E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5377729667420681E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2320902724738403E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8718138108466746E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9096061411654262E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3374684855510566E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0778455484845608E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0686062074968277E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2599748522876837E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6120719032185491E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0929473243391783E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6770024369172631E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3437281798367451E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0766917579729807E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6272765376094185E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9128704316412382E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5391814468563894E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4384895758753373E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5565359102207594E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8498496895679182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2835967117273981E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8298659920645832E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4662975500456810E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1749725414844647E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4153298491050919E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5447881275891859E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0459073303320565E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8448260958622313E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8823777526175718E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1111551113127689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4931539055472740E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9979142784620763E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6010641701313943E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2830501106009251E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0282243945169967E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2401374612572909E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6035266144126581E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2920290372071577E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2410697176364920E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 3.3988811765084392E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7239543953783141E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1830670604572333E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7496226689672767E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4022250027778682E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1236944708059582E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0061069712987774E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2183148347448878E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7859939062154808E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 4.6365800088210563E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7167824373796066E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9788616018322500E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3876012278378766E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9181212174146367E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5507817252569112E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2534195903413092E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0125900118396203E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1905593418696299E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6238126095186090E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3547166700695925E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3337555766242986E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5016434196677437E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8309576904916867E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2932766796657233E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8535173396116988E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5006884623858241E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2186918141310343E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8543395665728895E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 133.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 29.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 176.00000000000000 - Time for GETMDF = 176.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.233462397626681 2.1869245251667304 17.985842659813542 5.5656930380440146 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8422707287066258 LUMO= -3.9879045853794040 - EGAP= 1.8543661433272218 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 8 - KON = 0 ... - Time get H 21.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 1.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7538191296780914E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1517290873994668E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6908405806839220E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2304625537944460E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6263749074008089E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5637603441257539E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8472664530098104E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3549058906421330E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0098909173874571E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6340257908880105E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8402760762499284E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5126394746275444E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5151206122230327E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7558781598369109E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1716919774483756E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7181815887967744E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3635832091085653E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0847416984405278E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6449153380074861E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8991703319420949E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5117550745054089E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4068571882105445E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5255712605319900E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8218063525820014E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2592974316504311E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8093862761414670E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4493493905254340E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1611221494289836E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3031503753948641E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4544862096459497E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9735448156850168E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7870360599944206E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8363351795300815E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0745250134689428E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4640441385059830E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9748127717544861E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5827376165233886E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2685174148874268E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0166880095585640E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1485850400575544E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5309983576788966E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2345524004238086E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 4.1954831053736541E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3626895801219803E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6952178022732198E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1602462552117174E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7314698430581643E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3878065008299245E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1123597776219185E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9158760596674824E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1463646111880053E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7280773013701491E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5912943003045825E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6801364844407658E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9498199216604348E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3644470159567277E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8952510227876473E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5191709445971924E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2177236996535612E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7610155513905283E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8242570200615091E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2718379378878808E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0274722163123897E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0300225379041876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2304912078728876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5896007560533008E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0758832430800567E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6640679945112424E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3339660487332594E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0693577134901489E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5725759824129000E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8720407142564000E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5091398110107548E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4164871759733160E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5405611775729540E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8383806416343305E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2754309547678986E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8242318766681365E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4625256561373590E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1724976545224308E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3993257621605153E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5357275974852200E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0419669267730569E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8437920341370955E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8842262739535727E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1137759037846990E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4967583556190220E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0020873847670373E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6043610884253212E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2871037569084365E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0328626842692756E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2773787823953171E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6298078138515848E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3232973584727006E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2906789232688425E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4712233087930144E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8074209623696333E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2762902673889585E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8338663920758336E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4847012508312218E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2009282457370318E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7211128036178707E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 120.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 28.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 170.00000000000000 - Time for GETMDF = 170.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.286034863894670 2.2087753139930353 17.968379390330966 5.5644044798292827 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8386648650799913 LUMO= -3.9847055268491474 - EGAP= 1.8539593382308439 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 9 - KON = 0 ... - Time get H 21.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4741268363969606E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7833792210610948E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6091395307876777E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5502478017422909E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1944090647053613E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2861843014021499E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6664151039131880E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2352061928491143E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2928165855843403E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0810968413548281E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4537861556847034E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2374217326690555E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3156498551911717E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6089489572456159E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0618999523280834E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6351190091468126E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3000861627188165E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0357848881770160E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2648394754913923E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6024736231851122E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2791441849331378E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2238761513546663E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3812576439640196E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7077630366800776E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1690391606599135E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7378710955640031E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3926368015892976E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1161197842612935E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 8.9458835474953702E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1707624105243895E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7481717941065824E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6079842581647767E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6940690584241764E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9614800216570814E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3742156307626772E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9034323741617953E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5260174397457860E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2234478314887554E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8087737709917633E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8640607537039386E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3049493781441868E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0549719454728859E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0528279487972441E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2493749024808949E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6052156476552568E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0887656337897909E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6747035691544454E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3427291478684822E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0765671487611428E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6316979341916067E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9207585440267394E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5489854933199467E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4491379913580431E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5673096032695639E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8602776147579334E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2933924093138103E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8388705447236475E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4744384824183498E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1822364864855217E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4795171712291904E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6009920579878099E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0947713542702786E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8870483215779359E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9186864864149129E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1422282553705827E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5196269515248559E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0204080630747967E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6201116004310734E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2991292486219663E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0417651186145349E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3536733086475579E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6988481428609248E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3718740566921497E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3078096645388086E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4545744043157356E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7702129479223458E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2215340678144457E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7815393604792007E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4287349081598677E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1457435000750138E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1881613428768105E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3694161883963716E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9104499072759609E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7397197278087333E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8003600266733883E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0483171542527998E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4445334645406547E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9613644042237866E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5735857061827119E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2606138355408802E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0109912906841600E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1177287114542196E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5130123516610183E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2193804833677859E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1902037395402658E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3502089991088724E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6960655929997301E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1571633368466792E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7303936061807690E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3944401189291966E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1204370764517080E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9839247152667667E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 121.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 28.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 170.00000000000000 - Time for GETMDF = 170.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.342707097538767 2.2324393466062808 17.949590649200296 5.5629924336733385 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8347721485502806 LUMO= -3.9812548071252101 - EGAP= 1.8535173414250705 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 10 - KON = 0 ... - Time get H 22.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0790271097165238E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2950453553326522E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0263012033358034E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5311780064590792E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5289273241348997E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8445121560959343E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3680027722346999E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0297237432597139E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8501603059732972E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0487062280212278E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7015116120574518E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6801381741513595E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8967545554481333E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2901172432643335E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8166812873565696E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4448988313797706E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1515122609795370E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1910613253309847E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3446190348880336E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8743116249759808E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7014871378037171E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7647217734804173E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0157535469310659E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4164801556869620E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9367080037246964E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5524417000145618E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2445695376950283E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9784385645396156E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0008421114996509E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4155091148432319E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1445022837270926E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1254214346864160E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3082853181376493E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6530475754071858E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1276143631343558E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7062606623152732E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3683637811734428E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0973896467092459E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8008131537975487E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0580884470317073E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6604836196072483E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5396460923718962E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6407628445367379E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9198776840821949E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3417406613823744E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8780833088705151E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5062351921280026E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2080159805805124E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6884543721031946E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7703106171611580E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2319541749289442E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9981837335622004E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0086894470547918E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2151020734616509E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5786308865960450E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0681693246871191E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6587663465017499E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3304146673220885E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0670657024647312E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5584925813009249E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8644465667233590E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5057627346144500E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4160273215965162E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5419966959437943E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8409810060026075E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2787107756272462E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8277455104964702E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4660377356534582E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1759120344123630E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4320840027251052E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5655082198977652E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0685279024141892E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8677128994256691E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9045300326279175E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1319435933596651E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5122792735032817E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0152213231483529E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6165735416961979E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2967182883016903E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0401945971239002E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3442364129382440E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6942229537403364E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3695492496785846E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3070436106518173E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4548586214100396E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7725599593964034E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2229773577464584E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7834622667578515E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4321210883849744E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1479706074624119E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2130747475493990E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3865358274360915E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9310334421525113E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7544190806547704E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8211656061548638E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0635494141506570E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4609203563841220E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9693136010801027E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5742962489184720E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2618794897889529E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0149658891123181E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1135098639606440E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 121.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 28.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 171.00000000000000 - Time for GETMDF = 171.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.403458447068978 2.2579240023078606 17.929488723261116 5.5614533974188864 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8305925254899469 LUMO= -3.9775522313753617 - EGAP= 1.8530402941145852 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 11 - KON = 0 ... - Time get H 22.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0244023134472524E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2650637906618272E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0769206863119347E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2592941704819847E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6856318884768129E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2753381066807901E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7646914333582302E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5507362349624962E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8860079308153956E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6180372826865046E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6417651271625218E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8833781997184005E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2900105638723467E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8231017981817921E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4540518993211293E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1613320634484836E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2852876740101564E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4299417841539039E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9489658529088274E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7653933324065534E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8186337832035733E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0607786924985447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4538175665833606E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9675134181884602E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5777643225023397E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2653289147568358E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0148281065269771E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1395883915202916E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5287218486975718E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2367978187195519E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2006112885850655E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3695048713422437E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7028690137154143E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1681436230824858E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7392193853993376E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3951577650939129E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1191658311204833E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9777479739261423E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2018151420216725E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7772075101603093E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6344188731062275E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7176955824946845E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9823155101027510E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3924039793676855E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9191838118715054E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5395712726906652E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2350490985468809E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9076297610523056E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9479762105094665E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3759446389255459E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1148591140304234E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1032151454345467E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2916683601058594E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6406378861310031E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1183764520316117E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6994126772473805E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3633150164338304E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0936910488368312E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7739373544337695E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0387513595449036E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6467579501173759E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5300476703147297E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6341991638266791E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9155160508054223E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3389801206974425E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8764410025795542E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5053793767094703E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2077097100160472E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6889896106233664E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7730555325672412E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2360228092472880E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0030468656814264E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0138137258338702E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2201397104358875E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5834689942882960E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0727619620686255E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6629786436794802E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3341328042315581E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0703415931345717E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5884632738952860E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8896666149953489E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5281335065160420E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4345194183392778E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5586644742124918E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8553825970334401E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2919000031151882E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8375745369780816E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4743539722417154E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1830314505800743E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4872998346318127E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6194606180024493E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0997873418955351E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8987480738560407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9390712913700554E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1552538359846949E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5321966745650570E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0317081350640365E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6344703368531555E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3049561431444090E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0540457395791236E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3888451740676828E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 99.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 20.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 141.00000000000000 - Time for GETMDF = 141.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.468266296797687 2.2852369122191525 17.908086904279639 5.5597836445870916 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8261259707631750 LUMO= -3.9735976195725402 - EGAP= 1.8525283511906347 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 12 - KON = 0 ... - Time get H 16.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6101827632020189E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6170403096543726E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9294762716841607E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4443472120317935E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0956219536546463E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4050124189150033E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5084142790139410E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0783267753939931E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9867833076612236E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1450831826895786E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4905653945972439E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9781355887582563E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5747692383882850E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2558932485173813E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0029647244591544E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0647831566693640E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4838450617887844E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2099907784430854E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1847101543091014E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3601804137806113E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6975037056731210E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1651540053957419E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7376470597740834E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3944225413231592E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1189166343905654E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9779953065249885E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2035259039981980E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7796197980852781E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6370842816667590E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7203569671628856E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9848316394076591E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3947043810146340E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9212403725710203E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5413804790309626E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2366215340620101E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9211688420197675E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9595436219825899E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3857645771214777E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1231505038273895E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1101798342602081E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2974943131591772E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6454938906184111E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1224083890380996E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7027486776122203E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3660655717728787E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0959528906617777E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7924818981122144E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0539169394479018E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6591147767903749E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5401024051372474E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6423530413998151E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9221163488912794E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3442929375505628E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8807259305475554E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5088216009928601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2104569790949427E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7109016383711833E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7905584205950618E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2499512232250254E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0139905560797615E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0224330533078501E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2269442673538151E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5887803012381028E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0768127217962729E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6660790524980484E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3365881734728191E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0722482901570629E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6017704070684431E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9005845482195127E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5357052275439855E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4408721144861829E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5624836414172023E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8579028032993392E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2926616161100810E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8391443923349016E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4752910004744990E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1835310509411556E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4943608530684287E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6166850604408864E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1095573045122364E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9008797020633210E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9313441391186643E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1535662969872646E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5296875705294042E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0305312986579338E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6286305637436271E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3055334591172141E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0467182676165976E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4010576273385595E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7339467335614245E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4078963529491375E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3391956694449618E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4812153160146408E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7964297544258443E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2446489111871415E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8003376567321538E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4395151737289780E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1635137298071641E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2792440398170584E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 84.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 20.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 120.00000000000000 - Time for GETMDF = 120.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.537105990300592 2.3143859114247722 17.885399505578739 5.5579792301810338 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8213724934158764 LUMO= -3.9693908117964840 - EGAP= 1.8519816816193924 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 13 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9380658018798336E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4534066900638880E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8950121011903640E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9096509381832938E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2804414621876425E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7389532735038244E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0758550223405372E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3040060246735123E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1047781157944598E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2782047521685556E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6977485263702796E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2825306380626067E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8023583692041782E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5655294825338615E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8862389608949073E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6095717437077965E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6286115361106042E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8681836639510294E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2744528179519108E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8081864376240375E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4403307733834581E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1490596796726038E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2357541103815777E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4216409906568970E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9606237803322415E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7852920053159664E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8405667499574747E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0816682270451423E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4723218479127951E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9832208271175489E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5907342174603656E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2758351815023161E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0232202893867282E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2059059924866062E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5806754556696490E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2771999747847076E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2318239334981911E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3934677778901801E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7211518482950225E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1820019324714224E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7496491766522126E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4078980692389109E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1386345288855182E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2085606251401941E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4472972455552622E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0229562781621837E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8711184641447858E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9396614304187949E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1864218930088839E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5772973200055560E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0847042980776109E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6863402785283199E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3641694440735819E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1036083491511306E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9286668059074259E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2241074233758695E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8453214490938876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7299937300238071E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8277154779109424E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0977604925652713E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5071801301734808E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0293324798359436E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6426674465108704E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3297685175217566E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0765468516638066E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7160656470075537E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0572947485914028E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7145554954729505E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6277526255522616E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7477632108817716E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0354441182822711E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4586344071764188E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9915613602705662E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6133350211333664E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3070178273011379E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0590306409596906E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5802920324340448E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9527716917150428E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6343485432819307E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5655257352450462E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7013170306465781E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0000446571420980E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4318880242901741E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9716339672015692E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5980661238756966E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2960299500264227E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0509260128799269E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5209617139980764E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8968164512739349E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6017412930486898E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5383696800627149E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6861624863604447E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9920510513647969E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4277246879478298E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9714230248268905E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6037171590710386E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2961853812498703E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0582645870726992E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4909856923331972E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 85.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 20.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 120.00000000000000 - Time for GETMDF = 120.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.609950749620715 2.3453789870091533 17.861441879155276 5.5560359970604951 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8163321427609969 LUMO= -3.9649316739067570 - EGAP= 1.8514004688542398 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 14 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7526362801672040E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9767182338175129E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6687462576698859E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2567261495776147E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3917972545074431E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6116279022796505E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3498059585010971E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4636238048368906E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5576726717113640E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8986151009092733E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4170302955052172E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0634610614324025E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0258254788634353E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0909234998240969E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6481028350586762E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5662889261600661E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7506282271883009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1322022606296009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6607195903683980E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2993120048987450E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0208198917394107E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0513341306209796E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3728366497262101E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0606776766937145E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0305495709880290E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2186531707667498E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5764414138818026E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0667717044453582E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6610758182267205E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3372679333878423E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0781902061163251E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7045154828491178E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0355537340471841E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6924076119457823E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6098213335454830E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7577613265504795E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0750689650194118E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5150615712288271E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0561040414701637E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6802492475154196E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3726492542609492E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1210475336920211E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1534617885358216E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4723847443003422E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0990056782728175E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 4.9773261401320212E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0614447693876343E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3137564470209213E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7034818605997657E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2054409742899850E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7990450018601223E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4674644388534830E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1969506941156283E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7627189665772107E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9626032434276794E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4942892175068323E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2966561137068879E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3198373766983877E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5231518813461093E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8733909696043725E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3480003497056146E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9201074064056911E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5701566713488546E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2839536100983651E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0498962810245871E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5849749531519137E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0196037871284034E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7396509767215775E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6929737873568911E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8370795429898408E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1371161224313937E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5648583257265045E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0969659342284785E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7144197173024622E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4015466565098222E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1457768067657526E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3664520584013644E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6573414276026597E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2599925243489452E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1164517067547877E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1825987118215835E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4188873954121846E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7944424552117653E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2846058378434009E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8671508783540958E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5259016272750614E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2473688748571021E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0197065414274675E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3317797106019498E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8121064344950355E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5707660706616480E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5488057764941914E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7182479317721118E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0366820169547282E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4843460622037128E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0297097336197112E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6564527527407336E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3533618670180658E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1097789354153065E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0327745283502736E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 82.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 21.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 118.00000000000000 - Time for GETMDF = 118.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.686771590638671 2.3782242186242653 17.836230433088293 5.5539495829127059 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8110050148531647 LUMO= -3.9602201035765905 - EGAP= 1.8507849112765742 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 15 - KON = 0 ... - Time get H 16.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2734690781073255E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8820079613111105E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 4.9075432715786071E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0786100816153628E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9494916898641357E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2487815414905512E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1103345149391437E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3525762971062818E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5970220595671343E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6807133716222342E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0460855021220414E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5702035178832841E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2113700147453610E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 9.3927950384320447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3181389851240120E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7275795451561251E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5016695222166447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5519751366952512E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8126782173898413E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2345257697398146E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7804558731238096E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4224235972193355E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1390883491668724E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1412140434954381E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3496151227203654E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9189536018022793E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7737456844165749E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8550561003436457E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1166677958438527E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5221893267257656E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0428583229481490E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6558640651975765E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3430595088292918E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0899673289488376E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8500858852480491E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1890173725108752E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8419187798364192E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7488070531453985E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8613437580714560E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1405207312484862E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5548216153747916E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0787563026480882E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6916892786600357E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3769017670473005E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1208388805972191E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1250432210365773E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4297244245791205E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0499483978126989E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9268334523233648E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0125251121736483E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2681222728037085E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6619940363126204E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1684130824262127E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7664479434742475E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4390706293276878E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1724234139087741E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5522748599918827E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7830231148823259E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3417215923067261E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1675469459055989E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2109262743394993E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4315131847151292E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7964727200568973E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2790347387058318E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8573966809043441E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5138225117894422E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2338325916516624E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0056740995523228E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1971851528805928E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6817740229652145E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4466198218250383E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4400227938723447E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6194591768179407E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9506808107981897E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4054824798724894E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9611112733741720E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5989376489500273E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3036161039536864E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0628775637400167E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6663010101517557E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0660921558385326E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7623461557909650E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6981307733062749E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8315572936653552E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1244784537420855E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5479618415147343E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0775492437508092E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6945223002551302E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3818834965206861E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1271539257506902E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1882057517977955E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4977801745035322E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1121108174688743E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9840132021472527E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 4.0749625895841746E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3170133306725802E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7113866707395573E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2044588376957108E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7975620991705910E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4660495040175192E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1954881529163686E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7144514654701197E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 87.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 20.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 123.00000000000000 - Time for GETMDF = 123.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.767537235066232 2.4129297210731311 17.809782649035924 5.5517154278530780 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8053912593467443 LUMO= -3.9552560366809097 - EGAP= 1.8501352226658345 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 16 - KON = 0 ... - Time get H 16.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5333805648860777E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6241752464352182E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0970372584363552E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9066106711702631E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5372342830056738E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6739946099912917E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1241995219881673E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6965694793873496E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3764649065235481E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8324642069631487E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7856423413274989E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1130768888599771E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6427182030409604E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2827536661175198E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0058505624899183E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9178061904716657E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2549778739096062E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9575222736408797E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9408762926407270E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1411324045160782E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5097326694534239E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0095850516876901E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6122079693148272E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2956208536585301E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0427780202104664E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4039988783590758E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7809611663527392E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4770419258831637E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4278781693440905E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5825447012305389E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9006226878180996E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3499412888927651E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9048293363743696E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5447552905722972E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2532647389873475E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0171468379782667E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2577788740323399E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7060248387651455E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4472228894208996E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4256888431792873E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5964308531255540E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9230647446976121E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3761459622129166E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9318300747972472E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5707965195232987E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2773827962053730E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0388862936583365E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4500054287062198E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8736079161801911E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5917604657729214E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5493140476970950E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7014766696152890E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0118531890721556E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4508753804219907E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9945060159010097E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6232128752236008E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3211157168235843E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0753001600249945E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7527045611324183E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1248862365536070E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8001065061930035E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7218765564238652E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8442887762002442E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1299586256139378E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5484787613549997E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0751226292858860E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6897659937953335E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3760379502514297E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1206039429723091E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1263308021893863E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4329153942898074E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0539151469640728E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9310311389660910E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0165692993809898E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2719005282899616E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6653435014623028E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1713597586625610E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7689738562864932E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4412404603092455E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1742762318078803E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5671137678721152E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7952977406425816E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3529514982008095E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1764370567752849E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2176484527089997E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4384162184153411E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8014479624971500E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2832735702138507E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8615331498494925E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5171863765317539E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2363332579923281E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0078049506034858E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2134299361769081E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6924243924404436E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4606319466188324E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4467762805311395E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6266545322405364E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9558577807620168E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4146240562572530E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9767520953450912E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6070478281449141E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3108403251749223E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0668133043623129E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7041485130612273E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 88.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 19.000000000000000 - Time getdeltaq 1.0000000000000000 - Time for GETMDF 124.00000000000000 - Time for GETMDF = 124.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.852214018356442 2.4495035839482422 17.782117099998853 5.5493287827011564 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7994910867822735 LUMO= -3.9500394540839707 - EGAP= 1.8494516326983028 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 17 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6526505443531292E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0472521076578811E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7115334838678820E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3594199407641643E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8761631258169551E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9312222529166423E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3217631317439249E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2292470317145714E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5753580630834030E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7765519258446965E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5330535267874552E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6558701705470256E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0246349438535205E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5617370546117115E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2163993233871295E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5483987999855913E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5416252574678211E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9853803468845612E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7679777638309773E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8090184197869803E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0495174303757366E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4454469682355651E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9634414512248455E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5778869386640082E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2689087828254841E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0209514381021023E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2175570241815876E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6160797973502383E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3493642238056083E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3290042103238946E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5054153431079982E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8400399887384964E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3020502081250171E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8667489288803907E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5143155626118343E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2288180049058184E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9743187609302453E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0982160055587116E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5764833434567294E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3417773437924865E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3396671167705847E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5261251885021494E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8655165618118872E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3289819395255762E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8931380740827564E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5390299101802896E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2512862490599019E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0174377584881711E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2736648088221898E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7285951144135936E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4724955900198324E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4512193597689986E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6207925435682853E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9454944150408835E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3963019013528708E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9496319003664553E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5863192981413476E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2907880209134248E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0503761416202906E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5478956135531803E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9566300497925226E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6619061661322689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6084004390323230E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7511227457542873E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0534839101648004E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4857230718211554E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0236395892325731E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6475396602544379E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3414056532212726E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0922125426304774E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8936136233286334E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2422268182492644E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8977367434209782E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8031245647450760E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9117298289426117E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1860070137668117E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5950697146726043E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1137747108213034E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7218615422365247E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4027012884554324E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1427092605487132E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3096752529220339E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5851880332322708E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1809668494561265E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0356940839435538E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1031178454886685E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3440028524012178E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7256086276850056E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2205570715527756E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8097634502112214E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4756418309502806E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2023715356690445E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7961638800825313E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9865003499435261E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5124572401487058E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3137494404609242E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3223202794706594E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5279557053513599E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8745894553594553E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3435697826812429E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9083623570281816E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5561996136170819E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2803091919977305E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0386136395368339E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4277029799295633E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 90.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 20.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 125.00000000000000 - Time for GETMDF = 126.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.940765794365934 2.4879538048801799 17.753253468006957 5.5467847179593992 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7933047762763641 LUMO= -3.9445703887990522 - EGAP= 1.8487343874773119 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 18 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6220076416131990E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0359992809599206E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7017460645424354E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4002593676741864E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9384517457204939E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9991506103538281E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3872231323923678E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8216879489854136E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0922085952918046E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2170845908428021E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9027646915790193E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9628567317208088E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2776357820575299E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7691329286928514E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3857547699180905E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0927433725149704E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6622368644428960E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8946130323821464E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5048755110975733E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4057483945314502E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5324425015303973E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8360912648794923E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2793299610857076E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8332596424031067E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4753191383887199E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1877628629530790E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5655047829268369E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7052232005936361E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2077713143260382E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0019601733897190E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0307404058914642E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2483245204772970E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6179222623046172E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1099478701991359E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7005946730819232E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3706974975047359E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1048226791210425E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9053862950549956E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1783004695902264E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7908037509601940E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7046542162032523E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8228174725762898E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1067077121971209E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5250674595689304E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0525646216018600E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6686607828830802E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3566986101221090E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1031633806446450E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9708806605415248E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2956984564775951E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9338076674464446E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8265103136380105E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9261309203730832E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1939427214133786E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5984774554288492E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1141694173110182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7202394952953171E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3997966341605661E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1391168452945521E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2703859033704816E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5449000380700681E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1409314300320261E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9985130479157647E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0688591385062978E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3122905529481272E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6965569777104292E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1953990847478622E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7874924873595432E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.4554435434632751E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1851494230441517E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6510677227712449E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8595963071137476E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4010063915986848E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2133475314519728E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2463033089745750E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4588032438165328E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8174818034187865E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2953128286928859E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8698798065486244E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5233969641315070E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2412049166243833E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0113676562895080E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2405526846685007E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7158167915692957E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4722226749959191E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4610648508580653E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6349367960042400E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9624747099887827E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4141355581264179E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9682588892067088E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6041945549716274E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3078871319294194E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0667133842900967E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6958218403765386E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0858874323675991E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7848170698093782E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7059023344786510E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8409275759931916E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1292746172084662E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5588420271560608E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0818902157770935E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6979750938617144E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3901102491331585E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1295409052536343E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2292840037089263E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 88.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 19.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 122.00000000000000 - Time for GETMDF = 122.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.033153837121802 2.5282882188005411 17.723212561532240 5.5440781335168730 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7868326836069377 LUMO= -3.9388489335163421 - EGAP= 1.8479837500905956 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 19 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4452306164462136E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3028051595749339E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0722843244838121E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0277989734323061E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7200052979032829E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.8726573259049140E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3153445381703932E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4249150174108287E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8833316176908355E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1162013369743242E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8625610177267511E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9555541567827248E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2871237282817702E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7862342465302383E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4053833079064049E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1122028101140380E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8419374772330528E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0539715707029771E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6426691488198344E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5229304526994696E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6309725763628009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9182845435071769E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3475100939363003E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8895866805257455E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5217163635616870E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2258977509338465E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8784377395855216E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9617032071599425E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4177890204408783E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1738105864007622E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1712819325301354E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3632105156389258E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7118024037431354E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1866400485848203E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7632298399128388E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4218409196686821E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1465745997085719E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2461755052397621E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4564156826717465E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0132069679141864E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8494259252684913E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9109552818494819E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1541618183972275E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5438647921482982E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0516977228268729E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6547878534112215E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3392848963178494E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0891866719653365E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8587085556035561E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2056839495182601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8615852061016938E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7685756010551472E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8796691081977031E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1566910307923024E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5686212490327875E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0902470865280520E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7010787889404355E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3844571045140697E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1268392552388207E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1721759076790477E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4663762950066825E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0781883970406625E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9484035757885181E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0288561375945164E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2803735283692959E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6711083345176689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1751325185448422E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7713506217376107E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4426124739230772E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1749403672212111E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5700058988512637E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7953066224267786E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3500205094157991E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1729842631687006E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2143255551962966E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4336200549489604E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7976876371127446E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2795987320023414E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8575452287450389E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5137302522560958E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2335665822149622E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0053990973091231E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1944118157650792E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6800565079461194E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4443782815383202E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4377279628804445E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6178282591947664E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9505620169345548E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4045987423448878E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9610646440071378E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5984213952435766E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3039125335012614E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0624945367965211E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6690654654830723E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0711214661400845E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7618354531996374E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7054582452688010E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8368197508020785E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1332714200971168E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5520696667058473E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0842216841288064E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6948664693927640E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3872236692691331E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1330936189324348E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2359453418566773E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 86.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 21.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 122.00000000000000 - Time for GETMDF = 122.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.129336740080504 2.5705144232148416 17.692016332465844 5.5412037691306244 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7800752497006238 LUMO= -3.9328752484988860 - EGAP= 1.8472000012017378 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 20 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1387614565108395E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3988203278099185E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8812195788485724E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2763204154802050E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2408954968884398E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5633437176996168E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1126974720780947E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0749151223957760E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9673200422705186E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4824535678578137E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4153236394840469E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6337566802991930E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0513186982418219E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6105593461035461E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2725935514845688E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0105835647000738E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0562923287619270E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4415141086238137E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1620616199121727E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1438321286557667E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3307434443852202E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6797854630888907E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1576067794404352E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7381118831982789E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4007352641343118E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1291776556676680E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1046423134066856E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3423170234843127E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9218143697581382E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7765524289200556E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8530333297259745E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1082255298464645E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5074883713838148E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0229194128695838E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6320338933617506E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3167071912789652E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0623258830388949E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5710559005747200E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9154220816436407E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5797001974333682E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5020565808684410E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6326137564657301E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9311359250883129E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3651651925860051E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9085174307598152E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5400693231804041E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2427800322178939E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0029018282509128E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0934395185749963E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5315854724801170E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2712704423640844E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2542541489609675E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4601156273517120E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8159811926720124E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2919243503061182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8655272326917327E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5185640189763205E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2362139090171809E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0064296618317314E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1941093910131713E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6718813807042920E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4327867760051163E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4240952012941648E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6029206285093096E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9343439900131330E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3899804357796484E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9467173428822093E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5857674062758065E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2918230929415131E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0524278115653374E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5744289446409994E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9862970963896487E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6925808511465448E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6387971242012327E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7802383445750820E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0807989492842580E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5108781720462048E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0465473760111763E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6681378500749133E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3598089321220641E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1085510287500711E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0375817940469005E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3680062051550976E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0075056040886921E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8983594957974219E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9939607177075231E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2569946739613442E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6561863819551945E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1664114946418067E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7664980589415791E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4414691662523182E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1755041384731157E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5889962636874770E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8207440523669902E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3860028376439004E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2050586063501214E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2466030691912238E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4657832159723512E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8368418725222000E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3094859358252506E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8796075806903900E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5413226250871048E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2572165530855273E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0201839373280563E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2966966630237948E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 87.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 20.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 122.00000000000000 - Time for GETMDF = 122.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.229270313268373 2.6146396994579257 17.659687892461083 5.5381562157147517 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7730330095148288 LUMO= -3.9266495698409383 - EGAP= 1.8463834396738905 diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2 b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2 deleted file mode 100644 index 590fa8e18a..0000000000 --- a/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2 +++ /dev/null @@ -1,263 +0,0 @@ -LAMMPS (23 Jun 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# Series of single-point calcs of 2,3,4 UO2 molecules -# with LATTE in MDI stand-alone mode - -variable files index 2uo2 3uo2 4uo2 - -mdi connect - -label LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 2uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 2 by 1 by 1 MPI processor grid - reading atoms ... - 6 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.004 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - timestep 0.001 - - fix 1 all mdi/qm virial yes elements 92 8 connect no - - thermo_style custom step temp pe etotal press - thermo 1 - - run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.234 | 5.236 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -50.539035 -50.539035 -120855.2 -Loop time of 1.956e-06 on 2 procs for 0 steps with 6 atoms - -127.8% CPU use with 2 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.956e-06 | | |100.00 - -Nlocal: 3 ave 6 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 1 ave 2 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.mpi.2uo2 id type x y z fx fy fz modify sort id - - clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task - -next files - -jump SELF LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 3uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 2 by 1 by 1 MPI processor grid - reading atoms ... - 9 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.001 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - timestep 0.001 - - fix 1 all mdi/qm virial yes elements 92 8 connect no - - thermo_style custom step temp pe etotal press - thermo 1 - - run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 16.2, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.234 | 5.236 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -78.155679 -78.155679 -99931.431 -Loop time of 2.375e-06 on 2 procs for 0 steps with 9 atoms - -147.4% CPU use with 2 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.375e-06 | | |100.00 - -Nlocal: 4.5 ave 9 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 1.5 ave 3 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.mpi.3uo2 id type x y z fx fy fz modify sort id - - clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task - -next files - -jump SELF LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 4uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16) - 1 by 2 by 1 MPI processor grid - reading atoms ... - 12 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.002 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - timestep 0.001 - - fix 1 all mdi/qm virial yes elements 92 8 connect no - - thermo_style custom step temp pe etotal press - thermo 1 - - run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -102.35713 -102.35713 -31036.168 -Loop time of 2.4445e-06 on 2 procs for 0 steps with 12 atoms - -122.7% CPU use with 2 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.444e-06 | | |100.00 - -Nlocal: 6 ave 6 max 6 min -Histogram: 2 0 0 0 0 0 0 0 0 0 -Nghost: 2.5 ave 4 max 1 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.mpi.4uo2 id type x y z fx fy fz modify sort id - - clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task - -next files - -jump SELF LOOP - -mdi exit -Total wall time: 0:00:08 diff --git a/examples/QM/LATTE/log.8Sep22.series.latte.1 b/examples/QM/LATTE/log.8Sep22.series.latte.1 deleted file mode 100644 index a8bf62acb9..0000000000 --- a/examples/QM/LATTE/log.8Sep22.series.latte.1 +++ /dev/null @@ -1,3209 +0,0 @@ - - # WARNING: variable JOBNAME= is missing. I will use a default value instead ... - # WARNING: variable COORDSFILE= is missing. I will use a default value instead ... - # WARNING: variable OUTFILE= is missing. I will use a default value instead ... - # WARNING: variable VERBOSE= is missing. I will use a default value instead ... - # WARNING: variable MIXER= is missing. I will use a default value instead ... - # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... - # WARNING: variable FREEZE= is missing. I will use a default value instead ... - # WARNING: variable xControl= is missing. I will use a default value instead ... - # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ... - # WARNING: variable PLUSDON= is missing. I will use a default value instead ... - # WARNING: variable GRAPHON= is missing. I will use a default value instead ... - # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ... - # WARNING: variable KERNELTOL= is missing. I will use a default value instead ... - # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable MAGNETIC= is missing. I will use a default value instead ... - # WARNING: variable LIBINIT= is missing. I will use a default value instead ... - # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ... - # WARNING: variable DOKERNEL= is missing. I will use a default value instead ... - # WARNING: variable DFTBU= is missing. I will use a default value instead ... - # WARNING: variable FAILSAFE= is missing. I will use a default value instead ... - # WARNING: variable READKERNEL= is missing. I will use a default value instead ... - # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ... - - - ############### PARAMETERS USED FOR THIS RUN ################ - # CONTROL{ - # XCONTROL= 1 - # DEBUGON= 0 - # FERMIM= 6 - # CGORLIB= 1 - # NORECS= 5 - # ENTROPYKIND= 1 - # PPOTON= 2 - # VDWON= 0 - # SPINON= 0 - # ELECTRO= 1 - # ELECMETH= 0 - # MAXSCF= 250 - # MINSP2ITER= 22 - # FULLQCONV= 1 - # QITER= 0 - # ORDERNMOL= 0 - # SPARSEON= 0 - # THRESHOLDON= 1 - # FILLINSTOP= 100 - # BLKSZ= 4 - # MSPARSE= 3000 - # LCNON= 0 - # LCNITER= 4 - # RELAX= 0 - # MAXITER= 100 - # MDON= 1 - # PBCON= 1 - # RESTART= 0 - # CHARGE= 0 - # XBO= 1 - # XBODISON= 1 - # XBODISORDER= 5 - # NGPU= 2 - # KON= 0 - # COMPFORCE= 1 - # DOSFIT= 0 - # INTS2FIT= 1 - # NFITSTEP= 5000 - # QFIT= 0 - # PPFITON= 0 - # ALLFITON= 0 - # PPSTEP= 500 - # BISTEP= 500 - # PP2FIT= 2 - # BINT2FIT= 6 - # PPNMOL= 10 - # PPNGEOM= 200 - # PARREP= 0 - # VERBOSE= 1 - # MIXER= 0 - # RESTARTLIB= 0 - # FREEZE= 0 - # xControl= -1 - # KERNELSCHEME= 0 - # PLUSDON= 0 - # GRAPHON= 0 - # GRAPH_NPARTS= 4 - # CGTOL= 9.9999999999999995E-007 - # KBT= 1.0000000000000000 - # SPINTOL= 1.0000000000000000E-004 - # ELEC_ETOL= 1.0000000000000000E-003 - # ELEC_QTOL= 9.9999999999999998E-013 - # COULACC= 9.9999999999999995E-007 - # COULCUT= -500.00000000000000 - # COULR1= 500.00000000000000 - # BREAKTOL= 9.9999999999999998E-013 - # QMIX= 5.0000000000000003E-002 - # SPINMIX= 0.25000000000000000 - # MDMIX= 0.25000000000000000 - # NUMTHRESH= 9.9999999999999995E-007 - # CHTOL= 1.0000000000000000E-002 - # SKIN= 1.0000000000000000 - # RLXFTOL= 1.0000000000000000E-003 - # BETA= 1000.0000000000000 - # MCSIGMA= 0.20000000000000001 - # PPBETA= 1000.0000000000000 - # PPSIGMA= 1.0000000000000000E-002 - # ER= 1.0000000000000000 - # KERNELTOL= 0.10000000149011612 - # S_DFTB_U= 0.0000000000000000 - # P_DFTB_U= 0.0000000000000000 - # D_DFTB_U= 0.0000000000000000 - # F_DFTB_U= 0.0000000000000000 - # MAGNETIC= 0.0000000000000000 - # JOBNAME=MyJob - # BASISTYPE=NONORTHO - # SP2CONV=REL - # RELAXTYPE=SD - # PARAMPATH=./ - # COORDSFILE=./bl/inputblock.dat - # SCLTYPE=TABLE - # OUTFILE=log.latte - # LIBINIT= F - # STOPATMAXSCF= F - # DOKERNEL= F - # DFTBU= F - # FAILSAFE= F - # READKERNEL= F - # SAVEKERNEL= F - # } - - # The log file for latte_lib - - # LATTE started at : 11:18 on 9/ 8/2022 - Lattice vectors: - a= 16.199993550640635 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - #FYI: d or f orbitals detected so we're using the - #slower, general SK expansions - COORDINATE LATTE JUST BEFORE ATOM 4 2.6999989251067720 1.6532725206666514E-016 2.6999989251067724 - Reading ppots from file (if PPOTON >= 1) ... - Getting rho0 ... - - Number of orbitals 63.0000000 - Number of occupied orbitals 27.000000000000000 - Number of electrons 54.000000000000000 - - End of INITIALIZATION - Inside MDON= 1 and RELAXME= 0 ... - Allocating nonorthogonal arrays ... - Allocating XLBO arrays ... - Allocating COULOMB arrays ... - Starting timers ... - Setting up TBMD ... - - # WARNING: variable RSLEVEL= is missing. I will use a default value instead ... - # WARNING: variable DUMMY= is missing. I will use a default value instead ... - - - ############### PARAMETERS USED FOR THIS RUN ################ - # MDCONTROL{ - # MAXITER= 2000 - # UDNEIGH= 1 - # DUMPFREQ= 250 - # RSFREQ= 500 - # WRTFREQ= 1 - # TOINITTEMP5= 1 - # THERMPER= 500 - # THERMRUN= 50000 - # NVTON= 0 - # NPTON= 0 - # AVEPER= 1000 - # SEED= 54 - # SHOCKON= 0 - # SHOCKSTART= 100000 - # SHOCKDIR= 1 - # MDADAPT= 0 - # GETHUG= 0 - # RSLEVEL= 0 - # DT= 0.50000000000000000 - # TEMPERATURE= 1.0000000000000000E-010 - # FRICTION= 1000.0000000000000 - # PTARGET= 0.0000000000000000 - # UPARTICLE= 500.00000000000000 - # USHOCK= -4590.0000000000000 - # C0= 1300.0000000000000 - # E0= -795.72500000000002 - # V0= 896.98486400000002 - # P0= 8.3149000000000001E-002 - # RNDIST=GAUSSIAN - # SEEDINIT=UNIFORM - # NPTTYPE=ISO - # DUMMY= F - # } - - Getting MD forces ... - KON = 0 ... -#WARNING! Eigenvalue of S < 0! - Time get H 38.000000000000000 - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - Time to getrho 1.0000000000000000 - In GETDELTAQ ... - Time getdeltaq 0.0000000000000000 - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 12.453881198982037 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4449478387232384 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4257439629866226 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4373812631088310 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7765075426718644 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2135002498358158 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7695632875921583 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4236823197329458 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1530472733118919 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.93951071024846100 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.76953176167774306 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.63311642948136249 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.52284739800170921 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.43315879508242006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.35982183942259538 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.29958409661603325 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.24991543258704518 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.20882725332514673 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.17474223254625487 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.14639914162015466 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.12278237774130440 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.10306909864181946 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6589077354675359E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2793868884668989E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1232881392002225E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1534629503836360E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3391921798902278E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6550067072261605E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0797419920219449E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5957755574853136E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1884086959373272E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8453627331180167E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5563669024492688E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3128199207496083E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1075111783004576E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3439038141400754E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8837674441853967E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6520058725159092E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6127157508907288E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7356892742838053E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9954979193990159E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3707267286970932E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8433336251592056E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3981127627077381E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0222445851365567E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7049182606900803E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4370146066988720E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2108396318577519E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0199004776085818E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5871690898708941E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2266263674780618E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0783169033507001E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1092584302381283E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2915973794488416E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6018090626210864E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 3.0200232060972887E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5294550392174209E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1159253019442659E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7674551994395493E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4739245151207392E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2267830042955730E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0188067155136871E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4389221305380957E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1864648566742915E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0350922078809006E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8505654880323128E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6408992216392413E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6004236545190729E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5173758591673412E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3919682990419844E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2335201138362670E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0497743291486614E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8471474335973781E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6309402729003430E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4055161715814712E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1744513658590350E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9406619724367005E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7065111610299368E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4738995423297965E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2443413870562061E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0190288682583351E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7988861694769902E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5846150389827756E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3767331123212294E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1756061272546496E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9814749858813059E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7944784643362262E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6146722369401196E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4420448191463393E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2765308852544806E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1180223822091513E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9663777979638262E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8214298581019648E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6829919045456840E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5508631784743052E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4248331661702593E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3046851650665445E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1901992012129945E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0811543907650609E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9773308422177394E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8785111875585514E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7844817764123277E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6950336192755877E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6099631001131876E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5290725066230415E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 106 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4521704201131413E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 107 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3790719611606050E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 108 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3095989551459297E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 109 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2435799994325869E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 110 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1808504679855503E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 111 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1212524671178059E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 112 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0646347353704400E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 113 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0108525288043957E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 114 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5976746039561078E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 115 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1124733352376808E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 116 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6516594898222721E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 117 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2140291980392632E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 118 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7984345839832159E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 119 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4037817379135618E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 120 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0290286166008187E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 121 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6731829896360395E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 122 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3353003633137561E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 123 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0144819616914091E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 124 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7098727314075504E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 125 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4206594511940764E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 126 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1460687672255645E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 127 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8853654465164098E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 128 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6378506133315511E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 129 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4028599934797796E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 130 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1797623373529547E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 131 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9679578174300900E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 132 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7668765738851917E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 133 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5759771708221422E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 134 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3947453328408983E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 135 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2226925265055328E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 136 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0593547594159887E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 137 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9042913608501308E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 138 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7570838003754261E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 139 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6173346360236494E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 140 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4846664407052188E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 141 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3587208402009452E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 142 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2391574816538196E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 143 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1256532632962788E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 144 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0179013390242417E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 145 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9156103753248388E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 146 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8185038088702754E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 147 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7263189949767721E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 148 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6388066271799673E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 149 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5557299506419042E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 150 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4768642350171390E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 151 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4019961275257842E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 152 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3309230428859564E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 153 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2634526579402561E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 154 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1994023928485475E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 155 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1385989487910919E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 156 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0808777419768489E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 157 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0260825514807337E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 158 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7406508969832828E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 159 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2468456103222962E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 160 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7780729718378581E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 161 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3330642075551964E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 162 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9106147543583916E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 163 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5095811469250151E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 164 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1288776493094730E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 165 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7674739367973302E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 166 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4243913533434949E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 167 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0987014560698327E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 168 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7895223459780709E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 169 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4960172912732475E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 170 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2173915310316232E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 171 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9528907819507140E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 172 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7017990023601186E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 173 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4634365237161688E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 174 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2371579933586645E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 175 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0223507935532865E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 176 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8184333783775060E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 177 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6248538182181989E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 178 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4410878779755905E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 179 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2666381821755408E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 180 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1010322965041581E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 181 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9438219384392283E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 182 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7945815606056357E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 183 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6529070784597764E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 184 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5184149354817720E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 185 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3907409607559771E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 186 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2695396351135599E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 187 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1544826900310454E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 188 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0452587201624794E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 189 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9415719376691953E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 190 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8431416404229850E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 191 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7497014515033271E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 192 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6609983333193412E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 193 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5767919991915846E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 194 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4968546990790088E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 195 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4209698906419987E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 196 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3489321404325239E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 197 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2805463478482437E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 198 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2156276019137380E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 199 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1539998878706825E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 200 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0954965357079516E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 201 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0399591099385930E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 202 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8723707098180569E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 203 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3718799054620661E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 204 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8967609390699920E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 205 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4457291715800409E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 206 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0175632355405924E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 207 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6111021596325656E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 208 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2252496874369854E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 209 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8589557367104703E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 210 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5112337632733386E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 211 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1811386342647268E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 212 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8677784076088813E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 213 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5703039625321082E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 214 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2879112533155137E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 215 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0198340928453433E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 216 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7653476387132798E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 217 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5237626200567149E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 218 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2944259925903339E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 219 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0767141329389744E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 220 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8700400772917476E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 221 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6738445174933076E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 222 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4875948906609722E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 223 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3107863339765231E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 224 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1429420510598050E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 225 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9836066506305770E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 226 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8323490552928376E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 227 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6887606474623738E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 228 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5524506064300567E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 229 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4230507822409209E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 230 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3002108662240062E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 231 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1835990016150220E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 232 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0728991190210877E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 233 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9678121243593694E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 234 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8680518576452698E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 235 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7733473467451688E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 236 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6834458160808197E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 237 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5981018175459383E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 238 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5170839251510415E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 239 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4401729808710684E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 240 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3671631493572534E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 241 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2978526031659499E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 242 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2320562681189529E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 243 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1695958312962773E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 244 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1103007402368803E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 245 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0540132322489626E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 246 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0005781758692933E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 247 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4985328491503651E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 248 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0169961497466034E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 249 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5598722554536266E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 250 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1259224904428606E-009 SCF Tol = 9.9999999999999998E-013 - # WARNING - the SCF procedure has not converged - # to the tolerances defined in TBparam/control.in - # Continuing anyway, but be very careful... - Time for GETMDF-QNEUTRAL QCONSISTENCY 683.00000000000000 - Doing XBO ... - RESIDUE= 0.98244053480015747 - Getting forces ... - Time for GETMDF-GETFORCE 40.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 761.00000000000000 - LIBCALLS 0 - Time for GETMDF = 0.0000000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -47.023784222402710 4.6131731895515546 26.932297894541616 8.8128005003688745 - Writing trajectory into trajectory.xyz ... - HOMO= -7.4093576649023412 LUMO= -5.8071188897935277 - EGAP= 1.6022387751088134 - - # WARNING: variable JOBNAME= is missing. I will use a default value instead ... - # WARNING: variable COORDSFILE= is missing. I will use a default value instead ... - # WARNING: variable OUTFILE= is missing. I will use a default value instead ... - # WARNING: variable VERBOSE= is missing. I will use a default value instead ... - # WARNING: variable MIXER= is missing. I will use a default value instead ... - # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... - # WARNING: variable FREEZE= is missing. I will use a default value instead ... - # WARNING: variable xControl= is missing. I will use a default value instead ... - # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ... - # WARNING: variable PLUSDON= is missing. I will use a default value instead ... - # WARNING: variable GRAPHON= is missing. I will use a default value instead ... - # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ... - # WARNING: variable KERNELTOL= is missing. I will use a default value instead ... - # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable MAGNETIC= is missing. I will use a default value instead ... - # WARNING: variable LIBINIT= is missing. I will use a default value instead ... - # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ... - # WARNING: variable DOKERNEL= is missing. I will use a default value instead ... - # WARNING: variable DFTBU= is missing. I will use a default value instead ... - # WARNING: variable FAILSAFE= is missing. I will use a default value instead ... - # WARNING: variable READKERNEL= is missing. I will use a default value instead ... - # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ... - - - ############### PARAMETERS USED FOR THIS RUN ################ - # CONTROL{ - # XCONTROL= 1 - # DEBUGON= 0 - # FERMIM= 6 - # CGORLIB= 1 - # NORECS= 5 - # ENTROPYKIND= 1 - # PPOTON= 2 - # VDWON= 0 - # SPINON= 0 - # ELECTRO= 1 - # ELECMETH= 0 - # MAXSCF= 250 - # MINSP2ITER= 22 - # FULLQCONV= 1 - # QITER= 0 - # ORDERNMOL= 0 - # SPARSEON= 0 - # THRESHOLDON= 1 - # FILLINSTOP= 100 - # BLKSZ= 4 - # MSPARSE= 3000 - # LCNON= 0 - # LCNITER= 4 - # RELAX= 0 - # MAXITER= 100 - # MDON= 1 - # PBCON= 1 - # RESTART= 0 - # CHARGE= 0 - # XBO= 1 - # XBODISON= 1 - # XBODISORDER= 5 - # NGPU= 2 - # KON= 0 - # COMPFORCE= 1 - # DOSFIT= 0 - # INTS2FIT= 1 - # NFITSTEP= 5000 - # QFIT= 0 - # PPFITON= 0 - # ALLFITON= 0 - # PPSTEP= 500 - # BISTEP= 500 - # PP2FIT= 2 - # BINT2FIT= 6 - # PPNMOL= 10 - # PPNGEOM= 200 - # PARREP= 0 - # VERBOSE= 1 - # MIXER= 0 - # RESTARTLIB= 0 - # FREEZE= 0 - # xControl= -1 - # KERNELSCHEME= 0 - # PLUSDON= 0 - # GRAPHON= 0 - # GRAPH_NPARTS= 4 - # CGTOL= 9.9999999999999995E-007 - # KBT= 1.0000000000000000 - # SPINTOL= 1.0000000000000000E-004 - # ELEC_ETOL= 1.0000000000000000E-003 - # ELEC_QTOL= 9.9999999999999998E-013 - # COULACC= 9.9999999999999995E-007 - # COULCUT= -500.00000000000000 - # COULR1= 500.00000000000000 - # BREAKTOL= 9.9999999999999998E-013 - # QMIX= 5.0000000000000003E-002 - # SPINMIX= 0.25000000000000000 - # MDMIX= 0.25000000000000000 - # NUMTHRESH= 9.9999999999999995E-007 - # CHTOL= 1.0000000000000000E-002 - # SKIN= 1.0000000000000000 - # RLXFTOL= 1.0000000000000000E-003 - # BETA= 1000.0000000000000 - # MCSIGMA= 0.20000000000000001 - # PPBETA= 1000.0000000000000 - # PPSIGMA= 1.0000000000000000E-002 - # ER= 1.0000000000000000 - # KERNELTOL= 0.10000000149011612 - # S_DFTB_U= 0.0000000000000000 - # P_DFTB_U= 0.0000000000000000 - # D_DFTB_U= 0.0000000000000000 - # F_DFTB_U= 0.0000000000000000 - # MAGNETIC= 0.0000000000000000 - # JOBNAME=MyJob - # BASISTYPE=NONORTHO - # SP2CONV=REL - # RELAXTYPE=SD - # PARAMPATH=./ - # COORDSFILE=./bl/inputblock.dat - # SCLTYPE=TABLE - # OUTFILE=log.latte - # LIBINIT= F - # STOPATMAXSCF= F - # DOKERNEL= F - # DFTBU= F - # FAILSAFE= F - # READKERNEL= F - # SAVEKERNEL= F - # } - - # The log file for latte_lib - - # LATTE started at : 11:18 on 9/ 8/2022 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 6.6130900826666056E-016 10.799995700427090 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - #FYI: d or f orbitals detected so we're using the - #slower, general SK expansions - COORDINATE LATTE JUST BEFORE ATOM 4 5.3999978502135448 8.0999967753203173 2.6999989251067724 - Reading ppots from file (if PPOTON >= 1) ... - Getting rho0 ... - - Number of orbitals 84.0000000 - Number of occupied orbitals 36.000000000000000 - Number of electrons 72.000000000000000 - - End of INITIALIZATION - Inside MDON= 1 and RELAXME= 0 ... - Allocating nonorthogonal arrays ... - Allocating XLBO arrays ... - Allocating COULOMB arrays ... - Starting timers ... - Setting up TBMD ... - - # WARNING: variable RSLEVEL= is missing. I will use a default value instead ... - # WARNING: variable DUMMY= is missing. I will use a default value instead ... - - - ############### PARAMETERS USED FOR THIS RUN ################ - # MDCONTROL{ - # MAXITER= 2000 - # UDNEIGH= 1 - # DUMPFREQ= 250 - # RSFREQ= 500 - # WRTFREQ= 1 - # TOINITTEMP5= 1 - # THERMPER= 500 - # THERMRUN= 50000 - # NVTON= 0 - # NPTON= 0 - # AVEPER= 1000 - # SEED= 54 - # SHOCKON= 0 - # SHOCKSTART= 100000 - # SHOCKDIR= 1 - # MDADAPT= 0 - # GETHUG= 0 - # RSLEVEL= 0 - # DT= 0.50000000000000000 - # TEMPERATURE= 1.0000000000000000E-010 - # FRICTION= 1000.0000000000000 - # PTARGET= 0.0000000000000000 - # UPARTICLE= 500.00000000000000 - # USHOCK= -4590.0000000000000 - # C0= 1300.0000000000000 - # E0= -795.72500000000002 - # V0= 896.98486400000002 - # P0= 8.3149000000000001E-002 - # RNDIST=GAUSSIAN - # SEEDINIT=UNIFORM - # NPTTYPE=ISO - # DUMMY= F - # } - - Getting MD forces ... - KON = 0 ... - Time get H 23.000000000000000 - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - Time to getrho 2.0000000000000000 - In GETDELTAQ ... - Time getdeltaq 0.0000000000000000 - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 20.368074248021362 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 12.513350295972904 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 10.446431652343842 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 7.0531779884965102 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7113220799851714 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1078300025722663 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1809136393264730 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6101480403557502 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2300058161158001 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.96258548749112216 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.76702173986956379 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.61981015851032528 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.50647404547650132 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.41762944842406458 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.34694824562792315 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.29002491276008402 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.24370981790484136 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.20569943356355758 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.17427544040246135 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.14813369058330217 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.12626921781571987 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.10789718037454321 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2397397367701917E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9274709433721169E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8130161850120219E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8742889275676502E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1183741853561004E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4606018727666563E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8880082294190821E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3893964086581962E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9550828341010527E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5766827833547667E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2469285823723983E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9595149940235035E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7089673624502089E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4905288677610207E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3000638873840509E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1339749800873600E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8913143016911009E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6280763230683899E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5262987750734922E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5653033022439189E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7270717570879759E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9959007305420133E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3581017934027910E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8017411872934836E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3164136130040545E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8930455295375079E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5237240238078495E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2015478595177607E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9204977807620871E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6753235439396219E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4614454929123832E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2748687848287421E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1121086256262736E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7012509113580947E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4626629687323263E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 7.3821884115299330E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4396458689619518E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6174296783184641E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9001811123172700E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2745015999889890E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7287025676435714E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2525872150501733E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8372601477955062E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4749613042451823E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1589210748662602E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8832339102448081E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6427480550507134E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4329693523285059E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2499773205354447E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0903519399951822E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5110977991419432E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2964827574860678E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2369711728748065E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3127583971644974E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5065682569410690E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8033303020944551E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1898982384713790E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6548042899875455E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1880449186671989E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7808938961149110E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4257392252868826E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1159408903126398E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8457067485266876E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6099842856442947E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4043661740736901E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2250078947895204E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0685558674450313E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3208477045525484E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1304285560745981E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0920423840270530E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1862729447970111E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3961835450033746E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7070004557392409E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1058366455626327E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5814508868581285E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1240375857333191E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7250433852765710E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3770073387385793E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0734213104223187E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8086083592994129E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5776165548375687E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3761263927269951E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2003700474716439E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 106 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.0470608747814580E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 107 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1333200435972373E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 108 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9668270080990311E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 109 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9493159904343571E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 110 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0617596675527352E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 111 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2875602696289548E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 112 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6122403618564789E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 113 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0231710707328006E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 114 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5093368178085171E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 115 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0611286272463900E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 116 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6701650213123429E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 117 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3291346618048436E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 118 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0316602500347614E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 119 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7721788403424199E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 120 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5458381164012991E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 121 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3484053706935839E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 122 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1761884821659407E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 123 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0259668725698390E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 124 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9493138677454454E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 125 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8063170816378147E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 126 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8093008454006565E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 127 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9396246365750471E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 128 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1810210122127387E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 129 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5193062181425603E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 130 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9421046205134758E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 131 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4386231306804405E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 132 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9994448702552745E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 133 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6163590960415206E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 134 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2821997514022030E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 135 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9907196446844466E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 136 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7364669702146784E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 137 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5146865095516659E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 138 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3212321681166372E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 139 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1524862508771605E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 140 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0052910059954456E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 141 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7689577821237208E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 142 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6490002109963484E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 143 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6720790004026753E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 144 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8199263186509143E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 145 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0765983639067258E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 146 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4282324473954304E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 147 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8626543075181985E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 148 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3693247081245659E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 149 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9390010425345281E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 150 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5636329725742257E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 151 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2362030005496081E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 152 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9505990156432063E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 153 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7014676334525802E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 154 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4841657902664451E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 155 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2945998717484031E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 156 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1292552448693982E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 157 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8503338819000419E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 158 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5921980641501250E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 159 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4948902639704329E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 160 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5375982405413424E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 161 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7026061650589099E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 162 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9742210350700589E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 163 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3389569714946674E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 164 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7848002509832668E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 165 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3014357914140646E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 166 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8798219364745137E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 167 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5119384350347218E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 168 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1911117364936672E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 169 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9113988170005314E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 170 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6671919400579327E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 171 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4542644866111232E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 172 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2685552608360240E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 173 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1064349436651355E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 174 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6519792158744622E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 175 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4199314187571872E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 176 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3441697168163955E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 177 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4054317405748407E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 178 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5880633453853079E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 179 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8743564740050260E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 180 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2514769482693282E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 181 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7089553650559992E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 182 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2347680090083486E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 183 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8216762260058204E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 184 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4616531035803746E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 185 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1473489653089928E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 186 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8736234785876604E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 187 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6336487718149328E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 188 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4248602298039259E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 189 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2432166407450040E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 190 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0841216813162191E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 191 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4526608762635078E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 192 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2481799168476755E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 193 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2006844931138403E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 194 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2793104049774229E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 195 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4767301804758972E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 196 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7786219425915988E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 197 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1682213236526877E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 198 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6374236955794004E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 199 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1654678878112463E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 200 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7633451082920146E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 201 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4089619188316647E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 202 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1042056985720592E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 203 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8341994589832211E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 204 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5977219547380628E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 205 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3996581671449349E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 206 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2221335055073723E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 207 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0589307208874743E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 208 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2870156009894345E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1029.0000000000000 - Doing XBO ... - RESIDUE= 0.86889154817299519 - Getting forces ... - Time for GETMDF-GETFORCE 28.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 1080.0000000000000 - LIBCALLS 0 - Time for GETMDF = 0.0000000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -57.413349003576705 3.9229873180935666 38.788288976830600 10.078517633103100 - Writing trajectory into trajectory.xyz ... - HOMO= -3.3677358953713488 LUMO= -3.3573446794907826 - EGAP= 1.0391215880566129E-002 diff --git a/examples/QM/LATTE/log.8Sep22.series.latte.2 b/examples/QM/LATTE/log.8Sep22.series.latte.2 deleted file mode 100644 index cc981d54e1..0000000000 --- a/examples/QM/LATTE/log.8Sep22.series.latte.2 +++ /dev/null @@ -1,3209 +0,0 @@ - - # WARNING: variable JOBNAME= is missing. I will use a default value instead ... - # WARNING: variable COORDSFILE= is missing. I will use a default value instead ... - # WARNING: variable OUTFILE= is missing. I will use a default value instead ... - # WARNING: variable VERBOSE= is missing. I will use a default value instead ... - # WARNING: variable MIXER= is missing. I will use a default value instead ... - # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... - # WARNING: variable FREEZE= is missing. I will use a default value instead ... - # WARNING: variable xControl= is missing. I will use a default value instead ... - # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ... - # WARNING: variable PLUSDON= is missing. I will use a default value instead ... - # WARNING: variable GRAPHON= is missing. I will use a default value instead ... - # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ... - # WARNING: variable KERNELTOL= is missing. I will use a default value instead ... - # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable MAGNETIC= is missing. I will use a default value instead ... - # WARNING: variable LIBINIT= is missing. I will use a default value instead ... - # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ... - # WARNING: variable DOKERNEL= is missing. I will use a default value instead ... - # WARNING: variable DFTBU= is missing. I will use a default value instead ... - # WARNING: variable FAILSAFE= is missing. I will use a default value instead ... - # WARNING: variable READKERNEL= is missing. I will use a default value instead ... - # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ... - - - ############### PARAMETERS USED FOR THIS RUN ################ - # CONTROL{ - # XCONTROL= 1 - # DEBUGON= 0 - # FERMIM= 6 - # CGORLIB= 1 - # NORECS= 5 - # ENTROPYKIND= 1 - # PPOTON= 2 - # VDWON= 0 - # SPINON= 0 - # ELECTRO= 1 - # ELECMETH= 0 - # MAXSCF= 250 - # MINSP2ITER= 22 - # FULLQCONV= 1 - # QITER= 0 - # ORDERNMOL= 0 - # SPARSEON= 0 - # THRESHOLDON= 1 - # FILLINSTOP= 100 - # BLKSZ= 4 - # MSPARSE= 3000 - # LCNON= 0 - # LCNITER= 4 - # RELAX= 0 - # MAXITER= 100 - # MDON= 1 - # PBCON= 1 - # RESTART= 0 - # CHARGE= 0 - # XBO= 1 - # XBODISON= 1 - # XBODISORDER= 5 - # NGPU= 2 - # KON= 0 - # COMPFORCE= 1 - # DOSFIT= 0 - # INTS2FIT= 1 - # NFITSTEP= 5000 - # QFIT= 0 - # PPFITON= 0 - # ALLFITON= 0 - # PPSTEP= 500 - # BISTEP= 500 - # PP2FIT= 2 - # BINT2FIT= 6 - # PPNMOL= 10 - # PPNGEOM= 200 - # PARREP= 0 - # VERBOSE= 1 - # MIXER= 0 - # RESTARTLIB= 0 - # FREEZE= 0 - # xControl= -1 - # KERNELSCHEME= 0 - # PLUSDON= 0 - # GRAPHON= 0 - # GRAPH_NPARTS= 4 - # CGTOL= 9.9999999999999995E-007 - # KBT= 1.0000000000000000 - # SPINTOL= 1.0000000000000000E-004 - # ELEC_ETOL= 1.0000000000000000E-003 - # ELEC_QTOL= 9.9999999999999998E-013 - # COULACC= 9.9999999999999995E-007 - # COULCUT= -500.00000000000000 - # COULR1= 500.00000000000000 - # BREAKTOL= 9.9999999999999998E-013 - # QMIX= 5.0000000000000003E-002 - # SPINMIX= 0.25000000000000000 - # MDMIX= 0.25000000000000000 - # NUMTHRESH= 9.9999999999999995E-007 - # CHTOL= 1.0000000000000000E-002 - # SKIN= 1.0000000000000000 - # RLXFTOL= 1.0000000000000000E-003 - # BETA= 1000.0000000000000 - # MCSIGMA= 0.20000000000000001 - # PPBETA= 1000.0000000000000 - # PPSIGMA= 1.0000000000000000E-002 - # ER= 1.0000000000000000 - # KERNELTOL= 0.10000000149011612 - # S_DFTB_U= 0.0000000000000000 - # P_DFTB_U= 0.0000000000000000 - # D_DFTB_U= 0.0000000000000000 - # F_DFTB_U= 0.0000000000000000 - # MAGNETIC= 0.0000000000000000 - # JOBNAME=MyJob - # BASISTYPE=NONORTHO - # SP2CONV=REL - # RELAXTYPE=SD - # PARAMPATH=./ - # COORDSFILE=./bl/inputblock.dat - # SCLTYPE=TABLE - # OUTFILE=log.latte - # LIBINIT= F - # STOPATMAXSCF= F - # DOKERNEL= F - # DFTBU= F - # FAILSAFE= F - # READKERNEL= F - # SAVEKERNEL= F - # } - - # The log file for latte_lib - - # LATTE started at : 11:20 on 9/ 8/2022 - Lattice vectors: - a= 16.199993550640635 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - #FYI: d or f orbitals detected so we're using the - #slower, general SK expansions - COORDINATE LATTE JUST BEFORE ATOM 4 2.6999989251067720 1.6532725206666514E-016 2.6999989251067724 - Reading ppots from file (if PPOTON >= 1) ... - Getting rho0 ... - - Number of orbitals 63.0000000 - Number of occupied orbitals 27.000000000000000 - Number of electrons 54.000000000000000 - - End of INITIALIZATION - Inside MDON= 1 and RELAXME= 0 ... - Allocating nonorthogonal arrays ... - Allocating XLBO arrays ... - Allocating COULOMB arrays ... - Starting timers ... - Setting up TBMD ... - - # WARNING: variable RSLEVEL= is missing. I will use a default value instead ... - # WARNING: variable DUMMY= is missing. I will use a default value instead ... - - - ############### PARAMETERS USED FOR THIS RUN ################ - # MDCONTROL{ - # MAXITER= 2000 - # UDNEIGH= 1 - # DUMPFREQ= 250 - # RSFREQ= 500 - # WRTFREQ= 1 - # TOINITTEMP5= 1 - # THERMPER= 500 - # THERMRUN= 50000 - # NVTON= 0 - # NPTON= 0 - # AVEPER= 1000 - # SEED= 54 - # SHOCKON= 0 - # SHOCKSTART= 100000 - # SHOCKDIR= 1 - # MDADAPT= 0 - # GETHUG= 0 - # RSLEVEL= 0 - # DT= 0.50000000000000000 - # TEMPERATURE= 1.0000000000000000E-010 - # FRICTION= 1000.0000000000000 - # PTARGET= 0.0000000000000000 - # UPARTICLE= 500.00000000000000 - # USHOCK= -4590.0000000000000 - # C0= 1300.0000000000000 - # E0= -795.72500000000002 - # V0= 896.98486400000002 - # P0= 8.3149000000000001E-002 - # RNDIST=GAUSSIAN - # SEEDINIT=UNIFORM - # NPTTYPE=ISO - # DUMMY= F - # } - - Getting MD forces ... - KON = 0 ... -#WARNING! Eigenvalue of S < 0! - Time get H 17.000000000000000 - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - Time to getrho 1.0000000000000000 - In GETDELTAQ ... - Time getdeltaq 2.0000000000000000 - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 12.453881198982037 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.4449478387232384 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4257439629866226 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4373812631088310 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7765075426718644 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2135002498358158 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7695632875921583 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4236823197329458 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1530472733118919 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.93951071024846100 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.76953176167774306 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 0.63311642948136249 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.52284739800170921 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.43315879508242006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 0.35982183942259538 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 0.29958409661603325 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.24991543258704518 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.20882725332514673 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.17474223254625487 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.14639914162015466 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.12278237774130440 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.10306909864181946 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.6589077354675359E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.2793868884668989E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.1232881392002225E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1534629503836360E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.3391921798902278E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6550067072261605E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0797419920219449E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5957755574853136E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1884086959373272E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8453627331180167E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5563669024492688E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3128199207496083E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1075111783004576E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.3439038141400754E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.8837674441853967E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.6520058725159092E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.6127157508907288E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7356892742838053E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9954979193990159E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3707267286970932E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8433336251592056E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3981127627077381E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0222445851365567E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7049182606900803E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4370146066988720E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2108396318577519E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0199004776085818E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5871690898708941E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2266263674780618E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0783169033507001E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1092584302381283E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2915973794488416E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6018090626210864E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0200232060972887E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5294550392174209E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1159253019442659E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7674551994395493E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4739245151207392E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2267830042955730E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0188067155136871E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.4389221305380957E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.1864648566742915E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.0350922078809006E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.8505654880323128E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.6408992216392413E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.6004236545190729E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.5173758591673412E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.3919682990419844E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2335201138362670E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0497743291486614E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.8471474335973781E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.6309402729003430E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.4055161715814712E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.1744513658590350E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.9406619724367005E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7065111610299368E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4738995423297965E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 5.2443413870562061E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.0190288682583351E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7988861694769902E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.5846150389827756E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.3767331123212294E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1756061272546496E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9814749858813059E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7944784643362262E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6146722369401196E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4420448191463393E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2765308852544806E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1180223822091513E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9663777979638262E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8214298581019648E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.6829919045456840E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5508631784743052E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4248331661702593E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3046851650665445E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1901992012129945E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0811543907650609E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9773308422177394E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8785111875585514E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7844817764123277E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6950336192755877E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6099631001131876E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5290725066230415E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 106 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4521704201131413E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 107 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3790719611606050E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 108 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3095989551459297E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 109 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2435799994325869E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 110 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1808504679855503E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 111 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1212524671178059E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 112 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0646347353704400E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 113 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0108525288043957E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 114 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.5976746039561078E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 115 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.1124733352376808E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 116 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.6516594898222721E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 117 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.2140291980392632E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 118 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.7984345839832159E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 119 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.4037817379135618E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 120 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0290286166008187E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 121 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.6731829896360395E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 122 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.3353003633137561E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 123 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0144819616914091E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 124 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7098727314075504E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 125 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4206594511940764E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 126 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1460687672255645E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 127 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.8853654465164098E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 128 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.6378506133315511E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 129 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4028599934797796E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 130 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1797623373529547E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 131 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9679578174300900E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 132 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7668765738851917E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 133 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5759771708221422E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 134 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3947453328408983E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 135 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2226925265055328E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 136 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0593547594159887E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 137 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9042913608501308E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 138 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7570838003754261E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 139 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.6173346360236494E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 140 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4846664407052188E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 141 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3587208402009452E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 142 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2391574816538196E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 143 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1256532632962788E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 144 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0179013390242417E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 145 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9156103753248388E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 146 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8185038088702754E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 147 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7263189949767721E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 148 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6388066271799673E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 149 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5557299506419042E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 150 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4768642350171390E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 151 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4019961275257842E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 152 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3309230428859564E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 153 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.2634526579402561E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 154 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1994023928485475E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 155 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1385989487910919E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 156 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0808777419768489E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 157 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0260825514807337E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 158 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 9.7406508969832828E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 159 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.2468456103222962E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 160 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.7780729718378581E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 161 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.3330642075551964E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 162 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.9106147543583916E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 163 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.5095811469250151E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 164 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1288776493094730E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 165 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.7674739367973302E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 166 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.4243913533434949E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 167 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0987014560698327E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 168 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7895223459780709E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 169 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4960172912732475E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 170 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2173915310316232E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 171 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.9528907819507140E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 172 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7017990023601186E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 173 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4634365237161688E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 174 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2371579933586645E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 175 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0223507935532865E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 176 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8184333783775060E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 177 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6248538182181989E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 178 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4410878779755905E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 179 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2666381821755408E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 180 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1010322965041581E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 181 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9438219384392283E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 182 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7945815606056357E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 183 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.6529070784597764E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 184 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5184149354817720E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 185 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3907409607559771E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 186 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2695396351135599E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 187 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1544826900310454E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 188 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0452587201624794E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 189 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9415719376691953E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 190 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8431416404229850E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 191 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7497014515033271E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 192 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6609983333193412E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 193 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.5767919991915846E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 194 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4968546990790088E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 195 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4209698906419987E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 196 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3489321404325239E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 197 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2805463478482437E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 198 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2156276019137380E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 199 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1539998878706825E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 200 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0954965357079516E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 201 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0399591099385930E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 202 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.8723707098180569E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 203 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.3718799054620661E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 204 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.8967609390699920E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 205 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.4457291715800409E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 206 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.0175632355405924E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 207 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.6111021596325656E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 208 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2252496874369854E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 209 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.8589557367104703E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 210 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.5112337632733386E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 211 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.1811386342647268E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 212 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.8677784076088813E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 213 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.5703039625321082E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 214 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2879112533155137E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 215 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.0198340928453433E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 216 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7653476387132798E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 217 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.5237626200567149E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 218 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2944259925903339E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 219 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0767141329389744E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 220 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8700400772917476E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 221 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6738445174933076E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 222 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4875948906609722E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 223 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3107863339765231E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 224 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1429420510598050E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 225 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9836066506305770E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 226 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8323490552928376E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 227 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.6887606474623738E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 228 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5524506064300567E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 229 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4230507822409209E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 230 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3002108662240062E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 231 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1835990016150220E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 232 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0728991190210877E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 233 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9678121243593694E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 234 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8680518576452698E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 235 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7733473467451688E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 236 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6834458160808197E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 237 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5981018175459383E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 238 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5170839251510415E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 239 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4401729808710684E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 240 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3671631493572534E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 241 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2978526031659499E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 242 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2320562681189529E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 243 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1695958312962773E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 244 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1103007402368803E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 245 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0540132322489626E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 246 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0005781758692933E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 247 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.4985328491503651E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 248 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.0169961497466034E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 249 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.5598722554536266E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 250 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.1259224904428606E-009 SCF Tol = 9.9999999999999998E-013 - # WARNING - the SCF procedure has not converged - # to the tolerances defined in TBparam/control.in - # Continuing anyway, but be very careful... - Time for GETMDF-QNEUTRAL QCONSISTENCY 3264.0000000000000 - Doing XBO ... - RESIDUE= 0.98244053480015747 - Getting forces ... - Time for GETMDF-GETFORCE 24.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 3309.0000000000000 - LIBCALLS 0 - Time for GETMDF = 0.0000000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -47.023784222402710 4.6131731895515546 26.932297894541616 8.8128005003688745 - Writing trajectory into trajectory.xyz ... - HOMO= -7.4093576649023412 LUMO= -5.8071188897935277 - EGAP= 1.6022387751088134 - - # WARNING: variable JOBNAME= is missing. I will use a default value instead ... - # WARNING: variable COORDSFILE= is missing. I will use a default value instead ... - # WARNING: variable OUTFILE= is missing. I will use a default value instead ... - # WARNING: variable VERBOSE= is missing. I will use a default value instead ... - # WARNING: variable MIXER= is missing. I will use a default value instead ... - # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... - # WARNING: variable FREEZE= is missing. I will use a default value instead ... - # WARNING: variable xControl= is missing. I will use a default value instead ... - # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ... - # WARNING: variable PLUSDON= is missing. I will use a default value instead ... - # WARNING: variable GRAPHON= is missing. I will use a default value instead ... - # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ... - # WARNING: variable KERNELTOL= is missing. I will use a default value instead ... - # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable MAGNETIC= is missing. I will use a default value instead ... - # WARNING: variable LIBINIT= is missing. I will use a default value instead ... - # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ... - # WARNING: variable DOKERNEL= is missing. I will use a default value instead ... - # WARNING: variable DFTBU= is missing. I will use a default value instead ... - # WARNING: variable FAILSAFE= is missing. I will use a default value instead ... - # WARNING: variable READKERNEL= is missing. I will use a default value instead ... - # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ... - - - ############### PARAMETERS USED FOR THIS RUN ################ - # CONTROL{ - # XCONTROL= 1 - # DEBUGON= 0 - # FERMIM= 6 - # CGORLIB= 1 - # NORECS= 5 - # ENTROPYKIND= 1 - # PPOTON= 2 - # VDWON= 0 - # SPINON= 0 - # ELECTRO= 1 - # ELECMETH= 0 - # MAXSCF= 250 - # MINSP2ITER= 22 - # FULLQCONV= 1 - # QITER= 0 - # ORDERNMOL= 0 - # SPARSEON= 0 - # THRESHOLDON= 1 - # FILLINSTOP= 100 - # BLKSZ= 4 - # MSPARSE= 3000 - # LCNON= 0 - # LCNITER= 4 - # RELAX= 0 - # MAXITER= 100 - # MDON= 1 - # PBCON= 1 - # RESTART= 0 - # CHARGE= 0 - # XBO= 1 - # XBODISON= 1 - # XBODISORDER= 5 - # NGPU= 2 - # KON= 0 - # COMPFORCE= 1 - # DOSFIT= 0 - # INTS2FIT= 1 - # NFITSTEP= 5000 - # QFIT= 0 - # PPFITON= 0 - # ALLFITON= 0 - # PPSTEP= 500 - # BISTEP= 500 - # PP2FIT= 2 - # BINT2FIT= 6 - # PPNMOL= 10 - # PPNGEOM= 200 - # PARREP= 0 - # VERBOSE= 1 - # MIXER= 0 - # RESTARTLIB= 0 - # FREEZE= 0 - # xControl= -1 - # KERNELSCHEME= 0 - # PLUSDON= 0 - # GRAPHON= 0 - # GRAPH_NPARTS= 4 - # CGTOL= 9.9999999999999995E-007 - # KBT= 1.0000000000000000 - # SPINTOL= 1.0000000000000000E-004 - # ELEC_ETOL= 1.0000000000000000E-003 - # ELEC_QTOL= 9.9999999999999998E-013 - # COULACC= 9.9999999999999995E-007 - # COULCUT= -500.00000000000000 - # COULR1= 500.00000000000000 - # BREAKTOL= 9.9999999999999998E-013 - # QMIX= 5.0000000000000003E-002 - # SPINMIX= 0.25000000000000000 - # MDMIX= 0.25000000000000000 - # NUMTHRESH= 9.9999999999999995E-007 - # CHTOL= 1.0000000000000000E-002 - # SKIN= 1.0000000000000000 - # RLXFTOL= 1.0000000000000000E-003 - # BETA= 1000.0000000000000 - # MCSIGMA= 0.20000000000000001 - # PPBETA= 1000.0000000000000 - # PPSIGMA= 1.0000000000000000E-002 - # ER= 1.0000000000000000 - # KERNELTOL= 0.10000000149011612 - # S_DFTB_U= 0.0000000000000000 - # P_DFTB_U= 0.0000000000000000 - # D_DFTB_U= 0.0000000000000000 - # F_DFTB_U= 0.0000000000000000 - # MAGNETIC= 0.0000000000000000 - # JOBNAME=MyJob - # BASISTYPE=NONORTHO - # SP2CONV=REL - # RELAXTYPE=SD - # PARAMPATH=./ - # COORDSFILE=./bl/inputblock.dat - # SCLTYPE=TABLE - # OUTFILE=log.latte - # LIBINIT= F - # STOPATMAXSCF= F - # DOKERNEL= F - # DFTBU= F - # FAILSAFE= F - # READKERNEL= F - # SAVEKERNEL= F - # } - - # The log file for latte_lib - - # LATTE started at : 11:20 on 9/ 8/2022 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 6.6130900826666056E-016 10.799995700427090 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - #FYI: d or f orbitals detected so we're using the - #slower, general SK expansions - COORDINATE LATTE JUST BEFORE ATOM 4 5.3999978502135448 8.0999967753203173 2.6999989251067724 - Reading ppots from file (if PPOTON >= 1) ... - Getting rho0 ... - - Number of orbitals 84.0000000 - Number of occupied orbitals 36.000000000000000 - Number of electrons 72.000000000000000 - - End of INITIALIZATION - Inside MDON= 1 and RELAXME= 0 ... - Allocating nonorthogonal arrays ... - Allocating XLBO arrays ... - Allocating COULOMB arrays ... - Starting timers ... - Setting up TBMD ... - - # WARNING: variable RSLEVEL= is missing. I will use a default value instead ... - # WARNING: variable DUMMY= is missing. I will use a default value instead ... - - - ############### PARAMETERS USED FOR THIS RUN ################ - # MDCONTROL{ - # MAXITER= 2000 - # UDNEIGH= 1 - # DUMPFREQ= 250 - # RSFREQ= 500 - # WRTFREQ= 1 - # TOINITTEMP5= 1 - # THERMPER= 500 - # THERMRUN= 50000 - # NVTON= 0 - # NPTON= 0 - # AVEPER= 1000 - # SEED= 54 - # SHOCKON= 0 - # SHOCKSTART= 100000 - # SHOCKDIR= 1 - # MDADAPT= 0 - # GETHUG= 0 - # RSLEVEL= 0 - # DT= 0.50000000000000000 - # TEMPERATURE= 1.0000000000000000E-010 - # FRICTION= 1000.0000000000000 - # PTARGET= 0.0000000000000000 - # UPARTICLE= 500.00000000000000 - # USHOCK= -4590.0000000000000 - # C0= 1300.0000000000000 - # E0= -795.72500000000002 - # V0= 896.98486400000002 - # P0= 8.3149000000000001E-002 - # RNDIST=GAUSSIAN - # SEEDINIT=UNIFORM - # NPTTYPE=ISO - # DUMMY= F - # } - - Getting MD forces ... - KON = 0 ... - Time get H 14.000000000000000 - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - Time to getrho 3.0000000000000000 - In GETDELTAQ ... - Time getdeltaq 2.0000000000000000 - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 20.368074248021362 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 12.513350295972904 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 10.446431652343842 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0531779884965102 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7113220799851714 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1078300025722663 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1809136393264730 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6101480403557502 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2300058161158001 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.96258548749112216 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.76702173986956379 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.61981015851032528 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 0.50647404547650132 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.41762944842406458 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.34694824562792315 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.29002491276008402 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.24370981790484136 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.20569943356355758 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.17427544040246135 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.14813369058330217 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.12626921781571987 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 0.10789718037454321 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.2397397367701917E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.9274709433721169E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.8130161850120219E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.8742889275676502E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1183741853561004E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4606018727666563E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8880082294190821E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3893964086581962E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9550828341010527E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5766827833547667E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2469285823723983E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9595149940235035E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7089673624502089E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4905288677610207E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3000638873840509E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1339749800873600E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.8913143016911009E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.6280763230683899E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.5262987750734922E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.5653033022439189E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7270717570879759E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.9959007305420133E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.3581017934027910E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 4.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8017411872934836E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 4.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3164136130040545E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8930455295375079E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5237240238078495E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2015478595177607E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9204977807620871E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6753235439396219E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4614454929123832E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 4.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2748687848287421E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 4.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1121086256262736E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.7012509113580947E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.4626629687323263E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.3821884115299330E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4396458689619518E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.6174296783184641E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.9001811123172700E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2745015999889890E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7287025676435714E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2525872150501733E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8372601477955062E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4749613042451823E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1589210748662602E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8832339102448081E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6427480550507134E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4329693523285059E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2499773205354447E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0903519399951822E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.5110977991419432E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.2964827574860678E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.2369711728748065E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.3127583971644974E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.5065682569410690E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.8033303020944551E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1898982384713790E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6548042899875455E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1880449186671989E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7808938961149110E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4257392252868826E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1159408903126398E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8457067485266876E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6099842856442947E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4043661740736901E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2250078947895204E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0685558674450313E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.3208477045525484E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.1304285560745981E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0920423840270530E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.1862729447970111E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.3961835450033746E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7070004557392409E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1058366455626327E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5814508868581285E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1240375857333191E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7250433852765710E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3770073387385793E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0734213104223187E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8086083592994129E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5776165548375687E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3761263927269951E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2003700474716439E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 106 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0470608747814580E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 107 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.1333200435972373E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 108 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.9668270080990311E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 109 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.9493159904343571E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 110 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0617596675527352E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 111 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2875602696289548E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 112 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.6122403618564789E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 113 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0231710707328006E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 114 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5093368178085171E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 115 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0611286272463900E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 116 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.6701650213123429E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 117 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3291346618048436E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 118 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0316602500347614E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 119 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7721788403424199E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 120 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5458381164012991E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 121 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3484053706935839E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 122 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1761884821659407E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 123 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0259668725698390E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 124 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.9493138677454454E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 125 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.8063170816378147E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 126 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.8093008454006565E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 127 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.9396246365750471E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 128 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1810210122127387E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 129 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5193062181425603E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 130 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9421046205134758E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 131 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4386231306804405E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 132 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9994448702552745E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 133 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.6163590960415206E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 134 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2821997514022030E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 135 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9907196446844466E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 136 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7364669702146784E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 137 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5146865095516659E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 138 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3212321681166372E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 139 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1524862508771605E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 140 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0052910059954456E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 141 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.7689577821237208E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 142 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 4.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.6490002109963484E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 143 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.6720790004026753E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 144 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.8199263186509143E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 145 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.0765983639067258E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 146 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4282324473954304E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 147 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8626543075181985E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 148 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3693247081245659E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 149 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9390010425345281E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 150 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5636329725742257E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 151 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2362030005496081E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 152 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9505990156432063E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 153 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7014676334525802E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 154 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4841657902664451E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 155 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2945998717484031E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 156 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1292552448693982E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 157 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.8503338819000419E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 158 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.5921980641501250E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 159 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.4948902639704329E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 160 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.5375982405413424E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 161 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7026061650589099E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 162 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.9742210350700589E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 163 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3389569714946674E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 164 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7848002509832668E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 165 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3014357914140646E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 166 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8798219364745137E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 167 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5119384350347218E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 168 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1911117364936672E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 169 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9113988170005314E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 170 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6671919400579327E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 171 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4542644866111232E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 172 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2685552608360240E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 173 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1064349436651355E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 174 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.6519792158744622E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 175 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.4199314187571872E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 176 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.3441697168163955E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 177 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4054317405748407E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 178 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.5880633453853079E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 179 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.8743564740050260E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 180 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2514769482693282E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 181 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7089553650559992E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 182 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2347680090083486E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 183 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8216762260058204E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 184 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4616531035803746E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 185 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1473489653089928E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 186 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8736234785876604E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 187 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6336487718149328E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 188 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4248602298039259E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 189 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2432166407450040E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 190 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0841216813162191E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 191 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.4526608762635078E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 192 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.2481799168476755E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 193 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2006844931138403E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 194 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.2793104049774229E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 195 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4767301804758972E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 196 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7786219425915988E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 197 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 4.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1682213236526877E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 198 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6374236955794004E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 199 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1654678878112463E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 200 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7633451082920146E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 201 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4089619188316647E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 202 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 4.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1042056985720592E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 203 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8341994589832211E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 204 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.5977219547380628E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 205 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3996581671449349E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 206 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2221335055073723E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 207 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0589307208874743E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 208 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.2870156009894345E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 3248.0000000000000 - Doing XBO ... - RESIDUE= 0.86889154817299519 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 3277.0000000000000 - LIBCALLS 0 - Time for GETMDF = 0.0000000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -57.413349003576705 3.9229873180935666 38.788288976830600 10.078517633103100 - Writing trajectory into trajectory.xyz ... - HOMO= -3.3677358953713488 LUMO= -3.3573446794907826 - EGAP= 1.0391215880566129E-002 diff --git a/examples/QUANTUM/LATTE/README b/examples/QUANTUM/LATTE/README new file mode 100644 index 0000000000..4444e77dce --- /dev/null +++ b/examples/QUANTUM/LATTE/README @@ -0,0 +1,211 @@ +# Test runs with coupling of LAMMPS and LATTE + +Step 0: What LATTE currently supports +Step 1: Build LAMMPS +Step 2: Install or download/build MDI code coupling package +Step 3: Download/build LATTE +Step 4: Perform test runs in any of 3 modes + +--------------------------------- +--------------------------------- + +Step 0: What LATTE currently supports + +LATTE can be used with fix mdi/qm to perform QM calculations of an +entire system, but not with fix mdi/qmmm to perform QMMM simulations. +LATTE can calculate a QM energy and virial as well as QM forces on +each atom. + +LATTE does not support MPI parallelism, so run it on a single MPI +task. But it does support multi-threading via OpenMP. By default it +will use all the threads available on your compute node. Depending on +the size of the problem and your hardware, it may be faster to run on +fewer threads. Thus for a production run it is a good idea to do some +short runs first with different thread counts to test performance. + +For example, these commands will set the OpenMP thread count (to 4) +before performing a run. Unsetting the environment variable will +revert to the default (use all available threads). + +bash: +% export OMP_NUM_THREADS=4 +% unset OMP_NUM_THREADS + +(t)csh: +% setenv OMP_NUM_THREADS 4 +% unsetenv OMP_NUM_THREADS + +All the example log files in this directory were run with OMP_NUM_THREADS = 1 + +--------------------------------- +--------------------------------- + +Step 1: Build LAMMPS + +The MDI and molecule packags are needed. Copy the final LAMMPS +executable into the examples/QUANTUM/LATTE directory. + +Traditional make: + +% cd ~/lammps/lib/mdi +% python Install.py -m mpi +% cd ~/lammps/src +% make yes-mdi yes-molecule +% make -j mpi +% cp lmp_mpi ~/lammps/examples/QUANTUM/LATTE + +CMake: + +% cd ~/lammps +% mkdir build; cd build +% cmake -DPKG_MDI=yes -DPKG_MOLECULE=yes ../cmake +% make -j +% cp lmp ~/lammps/examples/QUANTUM/LATTE/lmp_mpi + +--------------------------------- +--------------------------------- + +Step 2: Install or download/build MDI code coupling package + +To simply use the MDI python module for the example scripts in this +dir, you only need to install the MDI python module in your +environment. Alternatively, you can download/build MDI itself, which +will include its documentation and examples (as well as libraries and +Python interface). + +NOTE: It should be fine to leave off the version number for the python +module installs, to just grab the latest MDI version. 1.4.16 is the +version of MDI LAMMPS is currently using. + +(option 1) Install MDI python module via pip: + +% pip install 'pymdi>=1.4.14' + +(option 2) Install MDI python module via conda: + +% conda install -c conda-forge pymdi=1.4.16 + +(option 3) Download/build MDI code coupling package + +(a) clone the MDI Git repo + +% git clone https://github.com/MolSSI-MDI/MDI_Library.git mdi + +(b) build MDI + +% cd mdi +% mkdir build; cd build +% cmake .. +% make -j + +(c) Add a line like this to your ~/.bashrc or ~/.cshrc file so that +Python can find MDI: + +For bash: + +% export PYTHONPATH="${HOME}/mdi/build/MDI_Library:${PYTHONPATH}" +% hash -r + +For (t)csh: + +% setenv PYTHONPATH "${HOME}/mdi/build/MDI_Library:${PYTHONPATH}" +% rehash + +(d) Check import of 3 Python modules which the script that wraps +LATTE will need: + +% python +>>> import numpy as np +>>> from mpi4py import MPI +>>> import mdi + +--------------------------------- +--------------------------------- + +Step 3: Download/build LATTE + +NOTE: As of March 2023, this ECP branch of the LATTE repo is the +latest developement version of LATTE to use with LAMMPS. It will be +become the default LATTE branch at some point in the future. This doc +page will be updated when that happens. + +(a) clone the ECP branch of the LATTE Git repo + +% git clone -b ECP https://github.com/lanl/LATTE.git latte + +(b) build LATTE as a shared library + +% cd ~/latte +% mkdir build; cd build +% cmake -DBUILD_SHARED_LIBS=on ../cmake +% make -j # should produce liblatte.so in build + +(c) Add a line like this to your ~/.bashrc or ~/.cshrc file so that +the liblatte.so file can be found: + +For bash: + +% export LD_LIBRARY_PATH="${HOME}/latte/build:${LD_LIBRARY_PATH}" +% hash -r + +For (t)csh: + +% setenv LD_LIBRARY_PATH "${HOME}/latte/build:${LD_LIBRARY_PATH}" +% rehash + +--------------------------------- +--------------------------------- + +Step 4: Perform test runs in any of 3 modes + +These tests are in lammps/examples/QUANTUM/LATTE + +in.ch4 = AIMD with CH4 molecule +in.graphene = AIMD with graphene +in.series = series of 3 UO2 conformations +in.sucrose = AIMD of sucrose molecule +in.uo2 = two molecules of UO2 +in.water = eight water molecules + +** run LAMMPS and LATTE with TCP/IP, 1 proc each + +lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.water.tcp.1 -in in.water & +python latte_mdi.py -mdi "-name LATTE -role ENGINE -method TCP -port 8021 -hostname localhost" latte.in.water + +lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.uo2.tcp.1 -in in.uo2 & +python latte_mdi.py -mdi "-name LATTE -role ENGINE -method TCP -port 8021 -hostname localhost" latte.in.uo2 + +lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.series.tcp.1 -in in.series & +python latte_mdi.py -mdi "-name LATTE -role ENGINE -method TCP -port 8021 -hostname localhost" latte.in.uo2 + +** run LAMMPS and LATTE with MPI, 1 proc each + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.water.mpi.1 -in in.water : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.water + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.water.min.mpi.1 -in in.water.min : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.generic + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.uo2.mpi.1 -in in.uo2 : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.uo2 + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.ch4.mpi.1 -in in.ch4 : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.generic + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.sucrose.mpi.1 -in in.sucrose : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.generic + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.graphene.mpi.1 -in in.graphene : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.generic + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.series.mpi.1 -in in.series : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.uo2 + +** run LATTE as plugin MDI engine, 1 proc + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/LATTE" -log log.water.plugin.1 -in in.water.plugin + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/LATTE" -log log.water.min.plugin.1 -in in.water.min.plugin + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/LATTE" -log log.uo2.plugin.1 -in in.uo2.plugin + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/LATTE" -log log.ch4.plugin.1 -in in.ch4.plugin + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/LATTE" -log log.sucrose.plugin.1 -in in.sucrose.plugin + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/LATTE" -log log.graphene.plugin.1 -in in.graphene.plugin + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/LATTE" -log log.series.plugin.1 -in in.series.plugin diff --git a/examples/latte/TBparam/bondints.nonortho b/examples/QUANTUM/LATTE/TBparam_generic/bondints.nonortho similarity index 100% rename from examples/latte/TBparam/bondints.nonortho rename to examples/QUANTUM/LATTE/TBparam_generic/bondints.nonortho diff --git a/examples/latte/TBparam/electrons.dat b/examples/QUANTUM/LATTE/TBparam_generic/electrons.dat similarity index 100% rename from examples/latte/TBparam/electrons.dat rename to examples/QUANTUM/LATTE/TBparam_generic/electrons.dat diff --git a/examples/latte/TBparam/ppots.nonortho b/examples/QUANTUM/LATTE/TBparam_generic/ppots.nonortho similarity index 100% rename from examples/latte/TBparam/ppots.nonortho rename to examples/QUANTUM/LATTE/TBparam_generic/ppots.nonortho diff --git a/examples/QM/LATTE/bondints.table b/examples/QUANTUM/LATTE/TBparam_uo2/bondints.table similarity index 100% rename from examples/QM/LATTE/bondints.table rename to examples/QUANTUM/LATTE/TBparam_uo2/bondints.table diff --git a/examples/QM/LATTE/electrons.dat b/examples/QUANTUM/LATTE/TBparam_uo2/electrons.dat similarity index 100% rename from examples/QM/LATTE/electrons.dat rename to examples/QUANTUM/LATTE/TBparam_uo2/electrons.dat diff --git a/examples/QM/LATTE/ppots.dftb b/examples/QUANTUM/LATTE/TBparam_uo2/ppots.dftb similarity index 100% rename from examples/QM/LATTE/ppots.dftb rename to examples/QUANTUM/LATTE/TBparam_uo2/ppots.dftb diff --git a/examples/QUANTUM/LATTE/TBparam_water/bondints.nonortho b/examples/QUANTUM/LATTE/TBparam_water/bondints.nonortho new file mode 100644 index 0000000000..8c1eee76b5 --- /dev/null +++ b/examples/QUANTUM/LATTE/TBparam_water/bondints.nonortho @@ -0,0 +1,36 @@ +Noints= 34 +Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut +N O sss -11.430028 -2.257346 -1.152844 0.000000 0.000000 1.200000 3.500000 4.000000 0.340064 -1.703613 -0.622348 0.036738 -0.040158 1.200000 3.500000 4.000000 +N O sps 11.597479 -1.382001 -0.765170 0.000000 0.000000 1.200000 3.500000 4.000000 -0.370946 -1.040947 -0.931097 0.252441 -0.115450 1.200000 3.500000 4.000000 +O N sps 12.143744 -0.822913 -0.676127 0.000000 0.000000 1.200000 3.500000 4.000000 -0.420014 -1.107918 -0.905594 0.188424 -0.088365 1.200000 3.500000 4.000000 +N O pps 9.465191 -1.082032 -0.769214 0.000000 0.000000 1.200000 3.500000 4.000000 -0.314073 0.499050 -2.914288 2.067657 -0.738439 1.200000 3.500000 4.000000 +N O ppp -4.676789 -2.171480 -0.288002 0.000000 0.000000 1.200000 3.500000 4.000000 0.223937 -1.991867 -0.537630 -0.081270 -0.004130 1.200000 3.500000 4.000000 +C O sss -14.369472 -2.077439 -0.875471 0.000000 0.000000 1.200000 3.500000 4.000000 0.375339 -1.547372 -0.642492 0.020614 -0.026699 1.200000 3.500000 4.000000 +C O sps 9.576296 -1.156217 -0.494803 0.000000 0.000000 1.200000 3.500000 4.000000 -0.373027 -0.776043 -1.019920 0.257539 -0.102838 1.200000 3.500000 4.000000 +O C sps 14.037374 -1.192632 -0.654572 0.000000 0.000000 1.200000 3.500000 4.000000 -0.458068 -1.035067 -0.937868 0.190562 -0.077841 1.200000 3.500000 4.000000 +C O pps 9.331152 -0.718120 -0.822100 0.000000 0.000000 1.200000 3.500000 4.000000 -0.322293 0.795473 -3.476601 2.589965 -0.897800 1.200000 3.500000 4.000000 +C O ppp -5.334367 -2.263939 -0.204910 0.000000 0.000000 1.200000 3.500000 4.000000 0.244570 -1.922717 -0.573671 -0.057280 -0.004108 1.200000 3.500000 4.000000 +C N sss -7.010061 -1.730597 -0.575559 0.000000 0.000000 1.500000 3.500000 4.000000 0.263438 -1.754525 -0.584215 -0.007801 -0.021729 1.500000 3.500000 4.000000 +C N sps 7.543283 -1.293768 -0.624363 0.000000 0.000000 1.500000 3.500000 4.000000 -0.326609 -1.197485 -0.807786 0.134891 -0.084373 1.500000 3.500000 4.000000 +N C sps 9.090970 -1.494255 -0.616711 0.000000 0.000000 1.500000 3.500000 4.000000 -0.337943 -1.335442 -0.769693 0.119373 -0.079493 1.500000 3.500000 4.000000 +C N pps 6.892240 -0.931920 -0.769164 0.000000 0.000000 1.500000 3.500000 4.000000 -0.350240 -0.467439 -1.849316 1.854403 -0.988471 1.500000 3.500000 4.000000 +C N ppp -2.903346 -2.149349 -0.253006 0.000000 0.000000 1.500000 3.500000 4.000000 0.158424 -2.114409 -0.582346 -0.051076 -0.006183 1.500000 3.500000 4.000000 +C C sss -9.404207 -1.363297 -0.507128 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000 +C C sps 8.662429 -1.047410 -0.661999 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000 +C C pps 6.811512 -0.552299 -0.776890 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000 +C C ppp -3.550127 -1.925572 -0.132715 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000 +H C sss -9.072577 -1.393093 -0.430611 0.000000 0.000000 1.100000 3.500000 4.000000 0.416003 -1.459596 -0.654874 0.009140 -0.012658 1.100000 3.500000 4.000000 +H C sps 8.176008 -0.985177 -0.427403 0.000000 0.000000 1.100000 3.500000 4.000000 -0.495695 -0.901626 -1.007214 0.189808 -0.057087 1.100000 3.500000 4.000000 +H H sss -9.340000 -1.145903 -0.391777 0.000000 0.000000 0.750000 3.500000 4.000000 0.575007 -1.391261 -0.778831 0.080209 -0.017759 0.750000 3.500000 4.000000 +O O sss -12.737687 -1.851608 -0.666621 0.000000 0.000000 1.200000 3.500000 4.000000 0.296445 -1.911896 -0.663451 0.038054 -0.046608 1.200000 3.500000 4.000000 +O O sps 13.683050 -1.684554 -0.468349 0.000000 0.000000 1.200000 3.500000 4.000000 -0.362143 -1.285274 -0.939591 0.204641 -0.106438 1.200000 3.500000 4.000000 +O O pps 9.460772 -1.211748 -0.581016 0.000000 0.000000 1.200000 3.500000 4.000000 -0.312044 0.121814 -2.519352 1.681266 -0.644566 1.200000 3.500000 4.000000 +O O ppp -4.494595 -2.709223 -0.284124 0.000000 0.000000 1.200000 3.500000 4.000000 0.193010 -2.168462 -0.580629 -0.105104 0.004891 1.200000 3.500000 4.000000 +H O sss -12.230931 -1.808632 -0.421164 0.000000 0.000000 1.000000 3.500000 4.000000 0.404725 -1.702546 -0.707938 0.074904 -0.039922 1.000000 3.500000 4.000000 +H O sps 9.466088 -1.321262 -0.386336 0.000000 0.000000 1.000000 3.500000 4.000000 -0.447660 -0.952979 -1.163537 0.400616 -0.156965 1.000000 3.500000 4.000000 +N N sss -7.710330 -2.365312 -0.525527 0.000000 0.000000 1.500000 3.500000 4.000000 0.231654 -1.879002 -0.572765 -0.004579 -0.031106 1.500000 3.500000 4.000000 +N N sps 8.222314 -1.612118 -0.690081 0.000000 0.000000 1.500000 3.500000 4.000000 -0.305271 -1.385158 -0.751032 0.114531 -0.090839 1.500000 3.500000 4.000000 +N N pps 7.178570 -1.176467 -0.571049 0.000000 0.000000 1.500000 3.500000 4.000000 -0.324668 -0.547805 -1.638658 1.495168 -0.827868 1.500000 3.500000 4.000000 +N N ppp -2.829344 -2.408049 -0.387709 0.000000 0.000000 1.500000 3.500000 4.000000 0.142909 -2.162036 -0.571942 -0.071640 -0.004682 1.500000 3.500000 4.000000 +H N sss -12.095890 -1.519057 -0.277247 0.000000 0.000000 1.000000 3.500000 4.000000 0.446693 -1.500463 -0.657448 0.065741 -0.037004 1.000000 3.500000 4.000000 +H N sps 9.851338 -1.231616 -0.370836 0.000000 0.000000 1.000000 3.500000 4.000000 -0.501530 -0.785734 -1.123232 0.394878 -0.148501 1.000000 3.500000 4.000000 diff --git a/examples/QUANTUM/LATTE/TBparam_water/electrons.dat b/examples/QUANTUM/LATTE/TBparam_water/electrons.dat new file mode 100644 index 0000000000..c38fd23ce2 --- /dev/null +++ b/examples/QUANTUM/LATTE/TBparam_water/electrons.dat @@ -0,0 +1,7 @@ +Noelem= 5 +Element basis Numel Es Ep Ed Ef Mass HubbardU Wss Wpp Wdd Wff +N sp 5.0 -18.58 -7.09 0.0 0.0 14.0067 15.93 0.0 -0.6950 0.0 0.0 +O sp 6.0 -23.96 -9.02 0.0 0.0 15.9994 12.15 0.0 -0.7577 0.0 0.0 +H s 1.0 -6.35 0.0 0.0 0.0 1.0079 12.85 -1.7937 0.0 0.0 0.0 +C sp 4.0 -13.75 -5.28 0.0 0.0 12.01 10.0 0.0 -0.621 0.0 0.0 +Ti sd 4.0 -5.5 0.0 -3.0 0.0 47.867 10.0 0.0 0.0 0.0 0.0 \ No newline at end of file diff --git a/examples/QUANTUM/LATTE/TBparam_water/ppots.nonortho b/examples/QUANTUM/LATTE/TBparam_water/ppots.nonortho new file mode 100644 index 0000000000..1b9b66c0a1 --- /dev/null +++ b/examples/QUANTUM/LATTE/TBparam_water/ppots.nonortho @@ -0,0 +1,12 @@ +Nopps= 10 +Ele1 Ele2 A0 A1 A2 A3 A4 A5 A6 C R1 Rcut +N O 13.182426 20.050322 -46.806321 38.206953 -12.319656 0.000000 0.000000 0.000000 1.600000 1.700000 +C N 88.953762 10.294988 -27.706877 22.101434 -6.836438 0.000000 0.000000 0.000000 1.600000 1.700000 +C O 0.944093 30.116337 -59.608215 45.107654 -13.178839 0.000000 0.000000 0.000000 1.600000 1.700000 +C H 104.889589 3.971095 -23.823043 26.408093 -11.317522 0.000000 0.000000 0.000000 1.200000 1.300000 +C C 3.962931 24.467772 -51.156024 39.031644 -11.342979 0.000000 0.000000 0.000000 1.600000 1.700000 +H H 38.512100 3.887860 -37.769100 57.083500 -34.512200 0.000000 0.000000 0.000000 0.900000 1.000000 +N N 43.228899 15.004605 -36.621777 29.234888 -8.912743 0.000000 0.000000 0.000000 1.600000 1.700000 +N H 0.625470 28.081241 -63.414297 53.286361 -17.352234 0.000000 0.000000 0.000000 1.300000 1.400000 +O O 10.999870 19.303033 -45.747853 37.946431 -11.935755 0.000000 0.000000 0.000000 1.500000 1.600000 +O H 0.481176 33.175383 -81.158683 74.935408 -26.792315 0.000000 0.000000 0.000000 1.200000 1.300000 diff --git a/examples/QM/LATTE/2uo2.lmp b/examples/QUANTUM/LATTE/data.2uo2 similarity index 100% rename from examples/QM/LATTE/2uo2.lmp rename to examples/QUANTUM/LATTE/data.2uo2 diff --git a/examples/QM/LATTE/3uo2.lmp b/examples/QUANTUM/LATTE/data.3uo2 similarity index 100% rename from examples/QM/LATTE/3uo2.lmp rename to examples/QUANTUM/LATTE/data.3uo2 diff --git a/examples/QM/LATTE/4uo2.lmp b/examples/QUANTUM/LATTE/data.4uo2 similarity index 100% rename from examples/QM/LATTE/4uo2.lmp rename to examples/QUANTUM/LATTE/data.4uo2 diff --git a/examples/latte/data.ch4 b/examples/QUANTUM/LATTE/data.ch4 similarity index 100% rename from examples/latte/data.ch4 rename to examples/QUANTUM/LATTE/data.ch4 diff --git a/examples/latte/data.graphene b/examples/QUANTUM/LATTE/data.graphene similarity index 100% rename from examples/latte/data.graphene rename to examples/QUANTUM/LATTE/data.graphene diff --git a/examples/latte/data.sucrose b/examples/QUANTUM/LATTE/data.sucrose similarity index 100% rename from examples/latte/data.sucrose rename to examples/QUANTUM/LATTE/data.sucrose diff --git a/examples/latte/data.water b/examples/QUANTUM/LATTE/data.water similarity index 100% rename from examples/latte/data.water rename to examples/QUANTUM/LATTE/data.water diff --git a/examples/latte/in.latte.sucrose.md b/examples/QUANTUM/LATTE/in.ch4 similarity index 79% rename from examples/latte/in.latte.sucrose.md rename to examples/QUANTUM/LATTE/in.ch4 index 53eaf80dd7..e90d4a44bf 100644 --- a/examples/latte/in.latte.sucrose.md +++ b/examples/QUANTUM/LATTE/in.ch4 @@ -1,10 +1,9 @@ -# simple sucrose model with LATTE +# simple CH4 model with LATTE units metal atom_style full -atom_modify sort 0 0.0 # turn off sorting of the coordinates -read_data data.sucrose +read_data data.ch4 # replicate system if requested @@ -29,7 +28,7 @@ timestep 0.00025 fix 1 all nve -fix 2 all latte +fix 2 all mdi/qm virial yes elements C H fix_modify 2 energy yes thermo_style custom step temp pe etotal press diff --git a/examples/latte/in.latte.graphene.boxrelax b/examples/QUANTUM/LATTE/in.ch4.plugin similarity index 55% rename from examples/latte/in.latte.graphene.boxrelax rename to examples/QUANTUM/LATTE/in.ch4.plugin index bd61c358e6..9de95a30bc 100644 --- a/examples/latte/in.latte.graphene.boxrelax +++ b/examples/QUANTUM/LATTE/in.ch4.plugin @@ -1,10 +1,9 @@ -# Simple water model with LATTE +# simple CH4 model with LATTE units metal atom_style full -atom_modify sort 0 0.0 # turn off sorting of the coordinates -read_data data.graphene +read_data data.ch4 # replicate system if requested @@ -27,18 +26,16 @@ neigh_modify every 1 delay 0 check yes timestep 0.00025 -fix 1 all box/relax iso 0.0 vmax 0.001 +fix 1 all nve -fix 2 all latte +fix 2 all mdi/qm virial yes elements C H fix_modify 2 energy yes -thermo_style custom etotal +thermo_style custom step temp pe etotal press -# minimization +# dynamics -thermo 1 -fix 3 all print 1 "Total Energy =" -min_style cg -min_modify dmax 0.1 -min_modify line quadratic -minimize 1.0e-4 1.0e-4 10000 10000 +thermo 10 + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" & + extra latte.in.generic command "run 100" diff --git a/examples/QUANTUM/LATTE/in.graphene b/examples/QUANTUM/LATTE/in.graphene new file mode 100644 index 0000000000..d7a9e565e2 --- /dev/null +++ b/examples/QUANTUM/LATTE/in.graphene @@ -0,0 +1,39 @@ +# graphene model with LATTE + +units metal +atom_style full + +read_data data.graphene + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 100.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements C +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 5 +run 20 diff --git a/examples/QUANTUM/LATTE/in.graphene.plugin b/examples/QUANTUM/LATTE/in.graphene.plugin new file mode 100644 index 0000000000..d253566d97 --- /dev/null +++ b/examples/QUANTUM/LATTE/in.graphene.plugin @@ -0,0 +1,41 @@ +# graphene model with LATTE + +units metal +atom_style full + +read_data data.graphene + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 100.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements C +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 5 + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" & + extra latte.in.generic command "run 20" diff --git a/examples/QM/LATTE/in.series b/examples/QUANTUM/LATTE/in.series similarity index 67% rename from examples/QM/LATTE/in.series rename to examples/QUANTUM/LATTE/in.series index ac383b53a2..4dc5fcbb1b 100644 --- a/examples/QM/LATTE/in.series +++ b/examples/QUANTUM/LATTE/in.series @@ -9,24 +9,23 @@ label LOOP units metal atom_style full - atom_modify sort 0 0.0 - read_data ${files}.lmp + read_data data.${files} neighbor 0.3 bin neigh_modify every 1 delay 0 check yes timestep 0.001 - fix 1 all mdi/qm virial yes elements 92 8 connect no + fix 1 all mdi/qm virial yes elements U O connect no thermo_style custom step temp pe etotal press thermo 1 run 0 - write_dump all custom dump.series.mpi.${files} & - id type x y z fx fy fz modify sort id + #write_dump all custom dump.series.mpi.${files} & + # id type x y z fx fy fz modify sort id clear diff --git a/examples/QM/LATTE/in.series.plugin b/examples/QUANTUM/LATTE/in.series.plugin similarity index 62% rename from examples/QM/LATTE/in.series.plugin rename to examples/QUANTUM/LATTE/in.series.plugin index 0985503746..419cdd1972 100644 --- a/examples/QM/LATTE/in.series.plugin +++ b/examples/QUANTUM/LATTE/in.series.plugin @@ -7,23 +7,23 @@ label LOOP units metal atom_style full - atom_modify sort 0 0.0 - read_data ${files}.lmp + read_data data.${files} neighbor 0.3 bin neigh_modify every 1 delay 0 check yes - fix 1 all mdi/qm virial yes elements 92 8 - + fix 1 all mdi/qm virial yes elements U O + fix_modify 1 energy yes + thermo_style custom step temp pe etotal press thermo 1 mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" & - command "run 0" + extra latte.in.uo2 command "run 0" - write_dump all custom dump.series.plugin.${files} & - id type x y z fx fy fz modify sort id + #write_dump all custom dump.series.plugin.${files} & + # id type x y z fx fy fz modify sort id clear diff --git a/examples/QUANTUM/LATTE/in.sucrose b/examples/QUANTUM/LATTE/in.sucrose new file mode 100644 index 0000000000..99431a77eb --- /dev/null +++ b/examples/QUANTUM/LATTE/in.sucrose @@ -0,0 +1,39 @@ +# sucrose model with LATTE + +units metal +atom_style full + +read_data data.sucrose + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 100.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements O C H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 +run 100 diff --git a/examples/QUANTUM/LATTE/in.sucrose.plugin b/examples/QUANTUM/LATTE/in.sucrose.plugin new file mode 100644 index 0000000000..bcc9f9b51e --- /dev/null +++ b/examples/QUANTUM/LATTE/in.sucrose.plugin @@ -0,0 +1,41 @@ +# sucrose model with LATTE + +units metal +atom_style full + +read_data data.sucrose + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 100.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements O C H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" & + extra latte.in.generic command "run 100" diff --git a/examples/QM/LATTE/in.aimd b/examples/QUANTUM/LATTE/in.uo2 similarity index 61% rename from examples/QM/LATTE/in.aimd rename to examples/QUANTUM/LATTE/in.uo2 index 8039f692b7..a074ad846e 100644 --- a/examples/QM/LATTE/in.aimd +++ b/examples/QUANTUM/LATTE/in.uo2 @@ -2,9 +2,8 @@ units metal atom_style full -atom_modify sort 0 0.0 -read_data 2uo2.lmp +read_data data.2uo2 velocity all create 300.0 87287 loop geom @@ -15,12 +14,12 @@ timestep 0.00025 fix 1 all nve -fix 2 all mdi/qm virial yes elements 92 8 +fix 2 all mdi/qm virial yes elements U O thermo_style custom step temp pe etotal press -thermo 1 +thermo 5 -dump 1 all custom 1 dump.aimd.mpi & - id type x y z vx vy vz fx fy fz +#dump 1 all custom 1 dump.aimd.mpi & +# id type x y z vx vy vz fx fy fz run 20 diff --git a/examples/QM/LATTE/in.aimd.plugin b/examples/QUANTUM/LATTE/in.uo2.plugin similarity index 52% rename from examples/QM/LATTE/in.aimd.plugin rename to examples/QUANTUM/LATTE/in.uo2.plugin index a485cb671a..b5e81a937d 100644 --- a/examples/QM/LATTE/in.aimd.plugin +++ b/examples/QUANTUM/LATTE/in.uo2.plugin @@ -1,10 +1,9 @@ -# AIMD test of two UO2 molecules with LATTE in MDI plugin mode +# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode units metal atom_style full -atom_modify sort 0 0.0 -read_data 2uo2.lmp +read_data data.2uo2 velocity all create 300.0 87287 loop geom @@ -15,13 +14,13 @@ timestep 0.00025 fix 1 all nve -fix 2 all mdi/qm virial yes elements 92 8 +fix 2 all mdi/qm virial yes elements U O thermo_style custom step temp pe etotal press -thermo 1 +thermo 5 -dump 1 all custom 1 dump.aimd.plugin & - id type x y z vx vy vz fx fy fz +#dump 1 all custom 1 dump.aimd.mpi & +# id type x y z vx vy vz fx fy fz mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" & - command "run 20" + extra latte.in.uo2 command "run 20" diff --git a/examples/latte/in.latte.water.md b/examples/QUANTUM/LATTE/in.water similarity index 87% rename from examples/latte/in.latte.water.md rename to examples/QUANTUM/LATTE/in.water index 7940b7f992..ce434fe46e 100644 --- a/examples/latte/in.latte.water.md +++ b/examples/QUANTUM/LATTE/in.water @@ -2,7 +2,6 @@ units metal atom_style full -atom_modify sort 0 0.0 # turn off sorting of the coordinates read_data data.water @@ -29,7 +28,7 @@ timestep 0.00025 fix 1 all nve -fix 2 all latte +fix 2 all mdi/qm virial yes elements O H fix_modify 2 energy yes thermo_style custom step temp pe etotal press diff --git a/examples/latte/in.latte.water.min b/examples/QUANTUM/LATTE/in.water.min similarity index 81% rename from examples/latte/in.latte.water.min rename to examples/QUANTUM/LATTE/in.water.min index 81474a0773..8d0427cf1a 100644 --- a/examples/latte/in.latte.water.min +++ b/examples/QUANTUM/LATTE/in.water.min @@ -1,8 +1,7 @@ -# simple water model with LATTE +# minimize water model with LATTE and FIRE units metal atom_style full -atom_modify sort 0 0.0 # turn off sorting of the coordinates read_data data.water @@ -25,11 +24,9 @@ pair_coeff * * neighbor 1.0 bin neigh_modify every 1 delay 0 check yes -timestep 0.00025 - fix 1 all nve -fix 2 all latte +fix 2 all mdi/qm virial yes elements O H fix_modify 2 energy yes thermo_style custom step temp pe etotal press diff --git a/examples/QUANTUM/LATTE/in.water.min.plugin b/examples/QUANTUM/LATTE/in.water.min.plugin new file mode 100644 index 0000000000..4cdb2233b6 --- /dev/null +++ b/examples/QUANTUM/LATTE/in.water.min.plugin @@ -0,0 +1,41 @@ +# minimize water model with LATTE and FIRE + +units metal +atom_style full + +read_data data.water + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements O H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# minimization + +thermo 10 + +min_style fire + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" & + extra latte.in.water command "minimize 1.0e-4 1.0e-4 500 500" diff --git a/examples/QUANTUM/LATTE/in.water.plugin b/examples/QUANTUM/LATTE/in.water.plugin new file mode 100644 index 0000000000..44c69a3b03 --- /dev/null +++ b/examples/QUANTUM/LATTE/in.water.plugin @@ -0,0 +1,41 @@ +# simple water model with LATTE + +units metal +atom_style full + +read_data data.water + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements O H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" & + extra latte.in.water command "run 100" diff --git a/examples/QUANTUM/LATTE/latte.in.generic b/examples/QUANTUM/LATTE/latte.in.generic new file mode 100644 index 0000000000..04bdc7d719 --- /dev/null +++ b/examples/QUANTUM/LATTE/latte.in.generic @@ -0,0 +1,32 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the keywords is not important in this file. +#To get a full description of these keywords please see: +## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + PARAMPATH= "./TBparam_generic" + KBT= 0.0 + ENTROPYKIND= 1 + PPOTON= 1 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-8 + MAXSCF= 450 + BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 3 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 1500 + SKIN= 1.0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + KON= 0 +} diff --git a/examples/QM/LATTE/latte.in b/examples/QUANTUM/LATTE/latte.in.uo2 similarity index 94% rename from examples/QM/LATTE/latte.in rename to examples/QUANTUM/LATTE/latte.in.uo2 index 5786bb6588..eeb5f7633b 100755 --- a/examples/QM/LATTE/latte.in +++ b/examples/QUANTUM/LATTE/latte.in.uo2 @@ -2,7 +2,7 @@ CONTROL{ XCONTROL= 1 BASISTYPE= NONORTHO - PARAMPATH= './' + PARAMPATH= "./TBparam_uo2" SCLTYPE= TABLE DEBUGON= 0 FERMIM= 6 @@ -12,7 +12,7 @@ CONTROL{ ENTROPYKIND= 1 PPOTON= 2 VDWON= 0 SPINON= 0 SPINTOL= 1.0e-4 - ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-12 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-5 COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 MAXSCF= 250 BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL diff --git a/examples/latte/latte.in b/examples/QUANTUM/LATTE/latte.in.water old mode 100644 new mode 100755 similarity index 96% rename from examples/latte/latte.in rename to examples/QUANTUM/LATTE/latte.in.water index f927313457..80280c3762 --- a/examples/latte/latte.in +++ b/examples/QUANTUM/LATTE/latte.in.water @@ -11,7 +11,7 @@ LATTE INPUT FILE CONTROL{ XCONTROL= 1 BASISTYPE= NONORTHO - PARAMPATH= "./TBparam" + PARAMPATH= "./TBparam_water" KBT= 0.0 ENTROPYKIND= 1 PPOTON= 1 diff --git a/examples/QUANTUM/LATTE/latte_mdi.py b/examples/QUANTUM/LATTE/latte_mdi.py new file mode 100644 index 0000000000..0170feee1f --- /dev/null +++ b/examples/QUANTUM/LATTE/latte_mdi.py @@ -0,0 +1,758 @@ +# MDI wrapper on LATTE code + +# native LATTE units are Angstroms and eV + +import sys,os,time +from ctypes import * + +import numpy as np +from mpi4py import MPI +import mdi + +# -------------------------------------------- + +ELEMENTS = [ + 'H' , 'He', 'Li', 'Be', 'B' , 'C' , 'N' , 'O' , 'F' , 'Ne', + 'Na', 'Mg', 'Al', 'Si', 'P' , 'S' , 'Cl', 'Ar', 'K' , 'Ca', + 'Sc', 'Ti', 'V' , 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', + 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y' , 'Zr', + 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', + 'Sb', 'Te', 'I' , 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', + 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', + 'Lu', 'Hf', 'Ta', 'W' , 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', + 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', + 'Pa', 'U' , 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', + 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', + 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og', +] + +# -------------------------------------------- +# global data +# -------------------------------------------- + +world = 0 +me = nprocs = 0 + +exitflag = False + +AIMD = 0 +QMMM = 1 +mode = AIMD + +# LATTE library + +libname = "liblatte.so" +liblatte = None +infile = None + +# QM inputs + +flag_qm_natoms = flag_mm_natoms = 0 +flag_box = flag_box_displ = 0 +flag_qm_elements = flag_qm_types = 0 +flag_qm_coords = flag_qm_potential = 0 +flag_mm_elements = 0 +flag_mm_coords = flag_mm_charges = 0 + +box = np.empty(9) +box_displ = np.empty(3) + +qm_natoms = 0 +qm_elements = None +qm_coords = None +qm_potential = None +qm_velocity = None +qm_ntypes = 0 +qm_types = None +qm_mass = None + +mm_natoms = 0 +mm_coords = None +mm_charges = None +mm_elements = None + +# QM outputs + +qm_pe = 0.0 +qm_stress = np.empty(9) +qm_forces = None +qm_charges = None + +mm_forces = None + +# -------------------------------------------- +# print error message and halt +# -------------------------------------------- + +def error(txt,mpiexists=1): + if me == 0: print("ERROR:",txt) + if mpiexists: world.Abort() + sys.exit() + +# -------------------------------------------- +# process non-MDI command-line options to LATTE +# -------------------------------------------- + +def options(other_options): + global infile + + if len(other_options) != 1: + error("No filename provided to LATTE wrapper") + infile = other_options[0] + + # copy infile to latte.in as required by LATTE + + os.system("cp %s latte.in" % infile) + +# -------------------------------------------- +# operate as an engine +# -------------------------------------------- + +def mdi_engine(other_options): + global world + + # get the MPI intra-communicator for this engine + + world = mdi.MDI_MPI_get_world_comm() + me = world.Get_rank() + nprocs = world.Get_size() + + # LATTE lib can only be invoked on a single MPI task + + if nprocs > 1: + error("LATTE can only run on a single MPI task") + + # process non-MDI command line args + + options(other_options) + + # confirm LATTE is being run as an engine + + role = mdi.MDI_Get_Role() + if not role == mdi.MDI_ENGINE: + error("Must run LATTE as an MDI engine") + + # supported MDI commands + + mdi.MDI_Register_Node("@DEFAULT") + mdi.MDI_Register_Command("@DEFAULT","EXIT") + + # driver --> engine + + mdi.MDI_Register_Command("@DEFAULT",">NATOMS") + mdi.MDI_Register_Command("@DEFAULT",">CELL") + mdi.MDI_Register_Command("@DEFAULT",">CELL_DISPL") + mdi.MDI_Register_Command("@DEFAULT",">ELEMENTS") + mdi.MDI_Register_Command("@DEFAULT",">TYPES") + mdi.MDI_Register_Command("@DEFAULT",">COORDS") + mdi.MDI_Register_Command("@DEFAULT",">POTENTIAL_AT_NUCLEI") + mdi.MDI_Register_Command("@DEFAULT",">NLATTICE") + mdi.MDI_Register_Command("@DEFAULT",">LATTICE_ELEMENTS") + mdi.MDI_Register_Command("@DEFAULT",">CLATTICE") + mdi.MDI_Register_Command("@DEFAULT",">LATTICE") + + # engine --> driver + + mdi.MDI_Register_Command("@DEFAULT","LATTICE_FORCES") + mdi.MDI_Register_Command("@DEFAULT","TYPES + + elif command == ">NATOMS": + receive_qm_natoms(mdicomm) + + elif command == ">CELL": + receive_box(mdicomm) + + elif command == ">CELL_DISPL": + receive_box_displ(mdicomm) + + elif command == ">ELEMENTS": + receive_qm_elements(mdicomm) + + elif command == ">COORDS": + receive_qm_coords(mdicomm) + + elif command == ">POTENTIAL_AT_NUCLEI": + receive_qm_potential(mdicomm) + + elif command == ">NLATTICE": + receive_mm_natoms(mdicomm) + + elif command == ">LATTICE_ELEMENTS": + receive_mm_elements(mdicomm) + + elif command == ">CLATTICE": + receive_mm_coords(mdicomm) + + elif command == ">LATTICE": + receive_mm_charges(mdicomm) + + # MDI commands which retreive quantum results + # each may also trigger the quantum calculation + + elif command == "CELL data") + world.Bcast(box,root=0) + +# -------------------------------------------- +# receive simulation box displacement vector from driver +# -------------------------------------------- + +def receive_box_displ(mdicomm): + global flag_box_displ + flag_box_displ = 1 + + ierr = mdi.MDI_Recv(3,mdi.MDI_DOUBLE,mdicomm,buf=box_displ) + if ierr: error("MDI: >CELL_DISPL data") + world.Bcast(box_displ,root=0) + +# -------------------------------------------- +# receive QM atom coords from driver +# -------------------------------------------- + +def receive_qm_coords(mdicomm): + global flag_qm_coords + flag_qm_coords = 1 + + if not qm_natoms: error("Cannot MDI >COORDS if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(3*qm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=qm_coords) + if ierr: error("MDI: >COORDS data") + world.Bcast(qm_coords,root=0) + +# -------------------------------------------- +# receive Coulomb potential at QM nuclei from driver +# -------------------------------------------- + +def receive_qm_potential(mdicomm): + global flag_qm_potential + flag_qm_potential = 1 + + if not qm_natoms: error("Cannot MDI >POTENTIAL_AT_NUCLEI if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(qm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=qm_potential) + if ierr: error("MDI: >POTENTIAL_AT_NUCLEI data") + world.Bcast(qm_potential,root=0) + +# -------------------------------------------- +# receive QM atomic numbers from driver +# -------------------------------------------- + +def receive_qm_elements(mdicomm): + global flag_qm_elements + flag_qm_elements = 1 + + if not qm_natoms: error("Cannot MDI >ELEMENTS if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(qm_natoms,mdi.MDI_INT,mdicomm,buf=qm_elements) + if ierr: error("MDI: >ELEMENTS data") + world.Bcast(qm_elements,root=0) + +# -------------------------------------------- +# receive QM atom types from driver +# -------------------------------------------- + +def receive_types(mdicomm): + global flag_qm_types + flag_qm_types = 1 + + if not qm_natoms: error("Cannot MDI >TYPES if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(qm_natoms,mdi.MDI_INT,mdicomm,buf=qm_types) + if ierr: error("MDI: >TYPES data") + world.Bcast(qm_types,root=0) + +# -------------------------------------------- +# receive count of MM atoms from driver +# -------------------------------------------- + +def receive_mm_natoms(mdicomm): + global flag_mm_natoms,mm_natoms + flag_mm_natoms = 1 + + mm_natoms = mdi.MDI_Recv(1,mdi.MDI_INT,mdicomm) + mm_natoms = world.bcast(mm_natoms,root=0) + allocate("mm") + +# -------------------------------------------- +# receive MM atomic numbers from driver +# -------------------------------------------- + +def receive_mm_elements(mdicomm): + global flag_mm_elements + flag_mm_elements = 1 + + if not mm_natoms: error("Cannot MDI >LATTICE_ELEMENTS if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(mm_natoms,mdi.MDI_INT,mdicomm,buf=mm_elements) + if ierr: error("MDI: >LATTICE_ELEMENTS data") + world.Bcast(mm_elements,root=0) + +# -------------------------------------------- +# receive MM atom coords from driver +# -------------------------------------------- + +def receive_mm_coords(mdicomm): + global flag_mm_coords + flag_mm_coords = 1 + + if not mm_natoms: error("Cannot MDI >CLATTICE if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(3*mm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=mm_coords) + if ierr: error("MDI: >CLATTICE data") + world.Bcast(mm_coords,root=0) + +# -------------------------------------------- +# receive charge on MM atoms from driver +# -------------------------------------------- + +def receive_mm_charges(mdicomm): + global flag_mm_charges + flag_mm_charges = 1 + + if not mm_natoms: error("Cannot MDI >LATTICE if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(mm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=mm_charges) + if ierr: error("MDI: >LATTICE data") + world.Bcast(mm_charges,root=0) + +# -------------------------------------------- +# allocate persistent data for QM or MM atoms +# called when qm_natoms or mm_natoms is reset by MDI driver +# -------------------------------------------- + +def allocate(which): + global qm_elements,qm_coords,qm_potential,qm_forces,qm_charges + global qm_types,qm_mass,qm_velocity + global mm_coords,mm_charges,mm_forces + + if which == "qm": + n = qm_natoms + qm_elements = np.empty(n,dtype=np.int32) + qm_coords = np.empty((n,3)) + qm_potential = np.empty(n) + qm_forces = np.empty((n,3)) + qm_charges = np.empty(n) + + qm_types = np.empty(n,dtype=np.int32) + qm_velocity = np.empty((n,3)) + qm_velocity.fill(0.0) + + if which == "mm": + n = mm_natoms + mm_elements = np.empty(n,dtype=np.int32) + mm_coords = np.empty((n,3)) + mm_charges = np.empty(n) + mm_forces = np.empty((n,3)) + +# -------------------------------------------- +# perform a quantum calculation via LATTE +# NOTE: ignore change of box size each step for now, e.g. MD NPT dynamics +# NOTE: assume periodic for now, worry about non-periodic later +# -------------------------------------------- + +def evaluate(): + global mode + global flag_qm_natoms,flag_mm_natoms + global flag_box,flag_box_displ + global flag_qm_elements,flag_qm_types,flag_qm_coords,flag_qm_potential + global flag_mm_elements,flag_mm_coords,flag_mm_charges + global qm_pe,qm_stress,qm_forces,qm_charges + global mm_forces + global dm_previous + + # just return if the QM system was already evaluated + # happens when multiple results are requested by driver + + any_flag = flag_qm_natoms + flag_mm_natoms + flag_box + flag_box_displ + \ + flag_qm_elements + flag_qm_coords + flag_qm_potential + \ + flag_mm_elements + flag_mm_coords + flag_mm_charges + if not any_flag: return + + # if any of these MDI commands received from LAMMPS, + # treat it as a brand new system + + new_system = 0 + if flag_qm_natoms or flag_mm_natoms: new_system = 1 + if flag_qm_elements or flag_mm_elements: new_system = 1 + if new_system: + if flag_mm_natoms or flag_qm_potential: mode = QMMM + else: mode = AIMD + + # if new system, error check that all needed MDI calls have been made + + if new_system: + if not flag_qm_natoms: error("QM atom count not specified") + if not flag_qm_elements or not flag_qm_coords: + error("QM atom properties not fully specified") + if mode == QMMM and not flag_qm_potential: + error("QM atom properties not fully specified") + set_types_masses() + + # LATTE inputs + # box, qm_coords must be converted to Angstroms + + bohr_to_angstrom = mdi.MDI_Conversion_factor("bohr","angstrom") + + box_A = box * bohr_to_angstrom + qm_coords_A = qm_coords * bohr_to_angstrom + + # unsupported LATTE flags for now + + #coulombflag = 0 + #neighflag = 0 + + #pbcflag = 1 # NOTE: could pass this in as latte_mdi.py command-line arg + + #thermo_virial = 1 + #eflag_atom = 1 + #vflag_global = 1 + #vflag_atom = 0 + + #flags_latte[0] = pbcflag; # 1 for fully periodic, 0 for fully non-periodic + #flags_latte[1] = coulombflag; # 1 for LAMMPS computes Coulombics, 0 for LATTE + #flags_latte[2] = eflag_atom; # 1 to return per-atom energies, 0 for no + #flags_latte[3] = vflag_global and thermo_virial; # 1 to return global/per-atom + #flags_latte[4] = vflag_atom and thermo_virial; # virial, 0 for no + #flags_latte[5] = neighflag; # 1 to pass neighbor list to LATTE, 0 for no + + # setup ctypes args for liblatte.latte() function + + flags_latte = 6*[0] + c_flags_latte = (c_int*6)(*flags_latte) + + c_qm_natoms = c_int(qm_natoms) + c_qm_ntypes = c_int(qm_ntypes) + + boxlo = [0.0,0.0,0.0] + boxhi = [box_A[0],box_A[4],box_A[8]] + xy = box_A[3] + xz = box_A[6] + yz = box_A[7] + + c_boxlo = (c_double*3)(*boxlo) + c_boxhi = (c_double*3)(*boxhi) + c_xy = c_double(xy) + c_xz = c_double(xz) + c_yz = c_double(yz) + + maxiter = -1 + c_maxiter = c_int(maxiter) + + c_qm_pe = c_double(qm_pe) + + timestep = 0.0 + c_timestep = c_double(timestep) + + latte_stress = np.empty(6) + c_new_system = c_int(new_system) + + latte_error = 0 + c_latte_error = c_bool(latte_error) + + # QMMM with QM and MM atoms + + if mode == QMMM: + error("QMMM not yet supported with LATTE") + + # AIMD with only QM atoms + + elif mode == AIMD: + #print("Calling LATTE ...") + time1 = time.time() + + #print("A",c_qm_natoms.value) + #print("B",qm_coords_A) + #print("C",qm_types) + #print("D",c_qm_ntypes.value) + #print("E",qm_mass) + #print("F",c_boxlo[0],c_boxlo[1],c_boxlo[2]) + #print("G",c_boxhi[0],c_boxhi[1],c_boxhi[2]) + #print("H",c_xy.value,c_xz.value,c_yz.value) + #print("I",c_maxiter.value) + #print("J",qm_velocity) + #print("K",c_timestep.value) + #print("L",c_new_system.value) + + liblatte.\ + latte(c_flags_latte,byref(c_qm_natoms),qm_coords_A, + qm_types,byref(c_qm_ntypes),qm_mass, + c_boxlo,c_boxhi,byref(c_xy),byref(c_xz),byref(c_yz), + qm_forces,byref(c_maxiter),byref(c_qm_pe), + qm_velocity,byref(c_timestep),latte_stress, + byref(c_new_system),byref(c_latte_error)) + + latte_error = c_latte_error.value + time2 = time.time() + #print("LATTE time:",time2-time1,latte_error) + + # LATTE computes extensive stress values + # MDI stress values are intensive + # so divide latte_stress by box volume in Angstroms + # more generally could use volume = (a x b) dot c for (a,b,c) edge vectors + + qm_pe = c_qm_pe.value + latte_stress /= box_A[0]*box_A[4]*box_A[8] + + # conversion of LATTE outputs to MDI units + # qm_pe from eV to Hartrees + # qm_forces from eV/A to Hartrees/Bohr + # latte_stress from eV/A^3 to Hartrees/Bohr^3 + + ev_to_hartree = mdi.MDI_Conversion_factor("electron_volt","hartree") + angstrom_to_bohr = mdi.MDI_Conversion_factor("angstrom","bohr") + + qm_pe *= ev_to_hartree + qm_forces *= ev_to_hartree / angstrom_to_bohr + latte_stress *= ev_to_hartree / \ + (angstrom_to_bohr*angstrom_to_bohr*angstrom_to_bohr) + + qm_stress[0] = latte_stress[0] + qm_stress[4] = latte_stress[1] + qm_stress[8] = latte_stress[2] + qm_stress[1] = qm_stress[3] = latte_stress[3] + qm_stress[2] = qm_stress[6] = latte_stress[4] + qm_stress[5] = qm_stress[7] = latte_stress[5] + + # clear flags for all MDI commands for next QM evaluation + + flag_qm_natoms = flag_mm_natoms = 0 + flag_box = flag_box_displ = 0 + flag_qm_elements = 0 + flag_qm_coords = flag_qm_potential = 0 + flag_mm_elements = 0 + flag_mm_coords = flag_mm_charges = 0 + +# -------------------------------------------- +# load LATTE library +# set ctypes signatures for single function calls to LATTE lib +# -------------------------------------------- + +def latte_load(): + global liblatte + + liblatte = CDLL(libname,RTLD_GLOBAL) + + nparray = np.ctypeslib.ndpointer(dtype=np.float64,ndim=2,flags="C_CONTIGUOUS") + npvector_double = np.ctypeslib.ndpointer(dtype=np.float64,ndim=1,flags="C_CONTIGUOUS") + npvector_int = np.ctypeslib.ndpointer(dtype=np.int32,ndim=1,flags="C_CONTIGUOUS") + + liblatte.latte_abiversion.restype = None + liblatte.latte_abiversion.argtypes = None + + liblatte.latte.restype = None + liblatte.latte.argtypes = \ + [POINTER(c_int), POINTER(c_int), nparray, npvector_int, POINTER(c_int), npvector_double, + POINTER(c_double), POINTER(c_double), POINTER(c_double), + POINTER(c_double), POINTER(c_double), + nparray, POINTER(c_int), POINTER(c_double), nparray, + POINTER(c_double), npvector_double, POINTER(c_int), POINTER(c_bool)] + +# -------------------------------------------- +# set ntypes, qm_types, qm_mass from qm_elements and electrons.dat file +# required inputs for LATTE latte() function +# -------------------------------------------- + +def set_types_masses(): + global qm_ntypes,qm_types,qm_mass + + # read latte.in file for PARAMPATH to electrons.dat file + + lines = open(infile,'r').readlines() + for line in lines: + if "PARAMPATH=" not in line: continue + words = line.split() + parampath = words[1][1:-1] + + if parampath[-1] == '/': efile = parampath + "electrons.dat" + else: efile = parampath + "/electrons.dat" + + # extract symbol/mass pairings from electrons.dat file + # symbol2mass = dict for mass of each chemical symbol + + lines = open(efile,'r').readlines() + + symbol2mass = {} + for line in lines[2:]: + line = line.strip() + if not line: continue + words = line.split() + if words[0] in symbol2mass: continue + else: symbol2mass[words[0]] = float(words[7]) + + # symbol_list = list of unique chemical symbols + # qm_ntypes = # of unique symbols + + symbol_list = [] + for i in range(qm_natoms): + symbol = ELEMENTS[qm_elements[i]-1] + if symbol not in symbol2mass: + error("Atom element symbol not in LATTE electrons.dat file") + if symbol in symbol_list: continue + symbol_list.append(symbol) + + qm_ntypes = len(symbol_list) + + # qm_types = chemcial type of each atom (1 to qm_types) + # qm_mass = mass of each atom type + + qm_mass = np.empty(qm_ntypes) + + for i in range(qm_natoms): + symbol = ELEMENTS[qm_elements[i]-1] + itype = symbol_list.index(symbol) + qm_types[i] = itype + 1 + qm_mass[itype] = symbol2mass[symbol] + +# -------------------------------------------- +# function called by MDI driver +# only when it invokes pyscf_mdi.py as a plugin +# -------------------------------------------- + +def MDI_Plugin_init_latte_mdi(plugin_state): + + # other_options = all non-MDI args + # -mdi arg is processed and stripped internally by MDI + + other_options = [] + + mdi.MDI_Set_plugin_state(plugin_state) + narg = mdi.MDI_Plugin_get_argc() + + for iarg in range(narg): + arg = mdi.MDI_Plugin_get_arg(iarg) + other_options.append(arg) + + # start running as an MDI engine + + mdi_engine(other_options) + +# -------------------------------------------- +# main program +# invoked when MDI driver and pyscf_mdi.py +# are run as independent executables +# -------------------------------------------- + +if __name__== "__main__": + + # mdi_option = single arg in quotes that follows -mdi + # other_options = all non-MDI args + + mdi_option = "" + other_options = [] + + narg = len(sys.argv) + args = sys.argv + + iarg = 1 + while iarg < narg: + arg = args[iarg] + if arg == "-mdi" or arg == "--mdi": + if narg > iarg+1: mdi_option = sys.argv[iarg+1] + else: error("LATTE -mdi argument not provided",0) + iarg += 1 + else: other_options.append(arg) + iarg += 1 + + if not mdi_option: error("LATTE -mdi option not provided",0) + + # call MDI_Init with just -mdi option + + mdi.MDI_Init(mdi_option) + + # start running as an MDI engine + + mdi_engine(other_options) diff --git a/examples/QUANTUM/LATTE/log.22Mar23.ch4.mpi.1 b/examples/QUANTUM/LATTE/log.22Mar23.ch4.mpi.1 new file mode 100644 index 0000000000..ef01c61b6c --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.ch4.mpi.1 @@ -0,0 +1,109 @@ +LAMMPS (8 Feb 2023) +# simple CH4 model with LATTE + +units metal +atom_style full + +read_data data.ch4 +Reading data file ... + triclinic box = (0 0 0) to (19.523 12.758 11.692) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 5 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements C H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 +run 100 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 20 13 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes + Step Temp PotEng TotEng Press + 0 0 -23.980353 -23.980353 348.02718 + 10 19.123151 -23.990297 -23.98041 18.774333 + 20 0.32743246 -23.980525 -23.980355 -336.7411 + 30 18.229142 -23.989832 -23.980407 -72.30124 + 40 1.3944306 -23.981078 -23.980357 335.25084 + 50 17.34967 -23.989376 -23.980405 109.38135 + 60 2.7948439 -23.981807 -23.980362 -313.70127 + 70 14.957352 -23.98813 -23.980397 -157.44458 + 80 5.1636049 -23.983039 -23.980369 297.94883 + 90 13.368191 -23.987306 -23.980394 192.91153 + 100 7.0848846 -23.984037 -23.980374 -269.0214 +Loop time of 0.0756328 on 1 procs for 100 steps with 5 atoms + +Performance: 28.559 ns/day, 0.840 hours/ns, 1322.179 timesteps/s, 6.611 katom-step/s +99.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.862e-06 | 2.862e-06 | 2.862e-06 | 0.0 | 0.00 +Bond | 1.987e-06 | 1.987e-06 | 1.987e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 8.987e-06 | 8.987e-06 | 8.987e-06 | 0.0 | 0.01 +Output | 2.5967e-05 | 2.5967e-05 | 2.5967e-05 | 0.0 | 0.03 +Modify | 0.075581 | 0.075581 | 0.075581 | 0.0 | 99.93 +Other | | 1.178e-05 | | | 0.02 + +Nlocal: 5 ave 5 max 5 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7 ave 7 max 7 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 10 +Ave neighs/atom = 2 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.ch4.plugin.1 b/examples/QUANTUM/LATTE/log.22Mar23.ch4.plugin.1 new file mode 100644 index 0000000000..2c61dbd38d --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.ch4.plugin.1 @@ -0,0 +1,111 @@ +LAMMPS (8 Feb 2023) +# simple CH4 model with LATTE + +units metal +atom_style full + +read_data data.ch4 +Reading data file ... + triclinic box = (0 0 0) to (19.523 12.758 11.692) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 5 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements C H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.generic command "run 100" +run 100 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 20 13 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes + Step Temp PotEng TotEng Press + 0 0 -23.980353 -23.980353 348.02718 + 10 19.123151 -23.990297 -23.98041 18.774333 + 20 0.32743246 -23.980525 -23.980355 -336.7411 + 30 18.229142 -23.989832 -23.980407 -72.30124 + 40 1.3944306 -23.981078 -23.980357 335.25084 + 50 17.34967 -23.989376 -23.980405 109.38135 + 60 2.7948439 -23.981807 -23.980362 -313.70127 + 70 14.957352 -23.98813 -23.980397 -157.44458 + 80 5.1636049 -23.983039 -23.980369 297.94883 + 90 13.368191 -23.987306 -23.980394 192.91153 + 100 7.0848846 -23.984037 -23.980374 -269.0214 +Loop time of 0.0679725 on 1 procs for 100 steps with 5 atoms + +Performance: 31.778 ns/day, 0.755 hours/ns, 1471.184 timesteps/s, 7.356 katom-step/s +90.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.878e-06 | 5.878e-06 | 5.878e-06 | 0.0 | 0.01 +Bond | 3.369e-06 | 3.369e-06 | 3.369e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.6278e-05 | 1.6278e-05 | 1.6278e-05 | 0.0 | 0.02 +Output | 5.6299e-05 | 5.6299e-05 | 5.6299e-05 | 0.0 | 0.08 +Modify | 0.067865 | 0.067865 | 0.067865 | 0.0 | 99.84 +Other | | 2.597e-05 | | | 0.04 + +Nlocal: 5 ave 5 max 5 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7 ave 7 max 7 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 10 +Ave neighs/atom = 2 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.graphene.mpi.1 b/examples/QUANTUM/LATTE/log.22Mar23.graphene.mpi.1 new file mode 100644 index 0000000000..92ebab3429 --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.graphene.mpi.1 @@ -0,0 +1,103 @@ +LAMMPS (8 Feb 2023) +# graphene model with LATTE + +units metal +atom_style full + +read_data data.graphene +Reading data file ... + triclinic box = (0 0 0) to (10 8 20) with tilt (4.8985872e-16 1.2246468e-15 1.2246468e-15) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 32 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 100.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements C +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 5 +run 20 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 11 9 20 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.032 | 6.032 | 6.032 Mbytes + Step Temp PotEng TotEng Press + 0 100 -247.46002 -247.05931 63327.854 + 5 826.57726 -250.37499 -247.06284 62186.684 + 10 2683.9104 -257.82775 -247.07314 59699.92 + 15 4697.8879 -265.91019 -247.08545 57703.843 + 20 5758.1468 -270.16276 -247.0895 57792.304 +Loop time of 1.62794 on 1 procs for 20 steps with 32 atoms + +Performance: 0.265 ns/day, 90.441 hours/ns, 12.285 timesteps/s, 393.134 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.462e-06 | 2.462e-06 | 2.462e-06 | 0.0 | 0.00 +Bond | 6.56e-07 | 6.56e-07 | 6.56e-07 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 3.2959e-05 | 3.2959e-05 | 3.2959e-05 | 0.0 | 0.00 +Output | 2.315e-05 | 2.315e-05 | 2.315e-05 | 0.0 | 0.00 +Modify | 1.6279 | 1.6279 | 1.6279 | 0.0 |100.00 +Other | | 9.915e-06 | | | 0.00 + +Nlocal: 32 ave 32 max 32 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 48 ave 48 max 48 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 48 +Ave neighs/atom = 1.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.graphene.plugin.1 b/examples/QUANTUM/LATTE/log.22Mar23.graphene.plugin.1 new file mode 100644 index 0000000000..fea6d9431d --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.graphene.plugin.1 @@ -0,0 +1,105 @@ +LAMMPS (8 Feb 2023) +# graphene model with LATTE + +units metal +atom_style full + +read_data data.graphene +Reading data file ... + triclinic box = (0 0 0) to (10 8 20) with tilt (4.8985872e-16 1.2246468e-15 1.2246468e-15) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 32 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 100.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements C +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 5 + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.generic command "run 20" +run 20 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 11 9 20 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.032 | 6.032 | 6.032 Mbytes + Step Temp PotEng TotEng Press + 0 100 -247.46002 -247.05931 63327.854 + 5 826.57726 -250.37499 -247.06284 62186.684 + 10 2683.9104 -257.82775 -247.07314 59699.92 + 15 4697.8879 -265.91019 -247.08545 57703.843 + 20 5758.1468 -270.16276 -247.0895 57792.304 +Loop time of 1.655 on 1 procs for 20 steps with 32 atoms + +Performance: 0.261 ns/day, 91.944 hours/ns, 12.085 timesteps/s, 386.708 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.488e-06 | 7.488e-06 | 7.488e-06 | 0.0 | 0.00 +Bond | 1.768e-06 | 1.768e-06 | 1.768e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.9365e-05 | 1.9365e-05 | 1.9365e-05 | 0.0 | 0.00 +Output | 5.8712e-05 | 5.8712e-05 | 5.8712e-05 | 0.0 | 0.00 +Modify | 1.6549 | 1.6549 | 1.6549 | 0.0 | 99.99 +Other | | 3.093e-05 | | | 0.00 + +Nlocal: 32 ave 32 max 32 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 48 ave 48 max 48 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 48 +Ave neighs/atom = 1.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1 b/examples/QUANTUM/LATTE/log.22Mar23.series.mpi.1 similarity index 60% rename from examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1 rename to examples/QUANTUM/LATTE/log.22Mar23.series.mpi.1 index f1f72289e3..540ce4e887 100644 --- a/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1 +++ b/examples/QUANTUM/LATTE/log.22Mar23.series.mpi.1 @@ -1,6 +1,4 @@ -LAMMPS (23 Jun 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task +LAMMPS (8 Feb 2023) # Series of single-point calcs of 2,3,4 UO2 molecules # with LATTE in MDI stand-alone mode @@ -12,98 +10,14 @@ label LOOP units metal atom_style full - atom_modify sort 0 0.0 - read_data ${files}.lmp - read_data 2uo2.lmp + read_data data.${files} + read_data data.2uo2 Reading data file ... triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) 1 by 1 by 1 MPI processor grid reading atoms ... 6 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.003 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - timestep 0.001 - - fix 1 all mdi/qm virial yes elements 92 8 connect no - - thermo_style custom step temp pe etotal press - thermo 1 - - run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -50.539035 -50.539035 -120855.2 -Loop time of 1.397e-06 on 1 procs for 0 steps with 6 atoms - -71.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.397e-06 | | |100.00 - -Nlocal: 6 ave 6 max 6 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2 ave 2 max 2 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.mpi.2uo2 id type x y z fx fy fz modify sort id - - clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task - -next files - -jump SELF LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 3uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 9 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 @@ -119,27 +33,21 @@ Finding 1-2 1-3 1-4 neighbors ... timestep 0.001 - fix 1 all mdi/qm virial yes elements 92 8 connect no + fix 1 all mdi/qm virial yes elements U O connect no thermo_style custom step temp pe etotal press thermo 1 run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 16.2, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 Mbytes Step Temp PotEng TotEng Press - 0 0 -78.155679 -78.155679 -99931.431 -Loop time of 1.117e-06 on 1 procs for 0 steps with 9 atoms + 0 0 -50.539026 -50.539026 -120855.18 +Loop time of 4.37e-07 on 1 procs for 0 steps with 6 atoms -89.5% CPU use with 1 MPI tasks x 1 OpenMP threads +228.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -150,7 +58,80 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.117e-06 | | |100.00 +Other | | 4.37e-07 | | |100.00 + +Nlocal: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + #write_dump all custom dump.series.mpi.${files} # id type x y z fx fy fz modify sort id + + clear + +next files + +jump SELF LOOP + + units metal + atom_style full + + read_data data.${files} + read_data data.3uo2 +Reading data file ... + triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 9 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.001 seconds + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + timestep 0.001 + + fix 1 all mdi/qm virial yes elements U O connect no + + thermo_style custom step temp pe etotal press + thermo 1 + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 Mbytes + Step Temp PotEng TotEng Press + 0 0 -78.155585 -78.155585 -99929.253 +Loop time of 4.69e-07 on 1 procs for 0 steps with 9 atoms + +213.2% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 4.69e-07 | | |100.00 Nlocal: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -165,12 +146,9 @@ Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 - write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.mpi.3uo2 id type x y z fx fy fz modify sort id + #write_dump all custom dump.series.mpi.${files} # id type x y z fx fy fz modify sort id clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task next files @@ -178,10 +156,9 @@ jump SELF LOOP units metal atom_style full - atom_modify sort 0 0.0 - read_data ${files}.lmp - read_data 4uo2.lmp + read_data data.${files} + read_data data.4uo2 Reading data file ... triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16) 1 by 1 by 1 MPI processor grid @@ -202,27 +179,21 @@ Finding 1-2 1-3 1-4 neighbors ... timestep 0.001 - fix 1 all mdi/qm virial yes elements 92 8 connect no + fix 1 all mdi/qm virial yes elements U O connect no thermo_style custom step temp pe etotal press thermo 1 run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 Mbytes Step Temp PotEng TotEng Press - 0 0 -102.35713 -102.35713 -31036.168 -Loop time of 1.466e-06 on 1 procs for 0 steps with 12 atoms + 0 0 -102.35715 -102.35715 -31036.694 +Loop time of 4.2e-07 on 1 procs for 0 steps with 12 atoms -136.4% CPU use with 1 MPI tasks x 1 OpenMP threads +0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -233,7 +204,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.466e-06 | | |100.00 +Other | | 4.2e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -248,16 +219,13 @@ Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 - write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.mpi.4uo2 id type x y z fx fy fz modify sort id + #write_dump all custom dump.series.mpi.${files} # id type x y z fx fy fz modify sort id clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task next files jump SELF LOOP mdi exit -Total wall time: 0:00:02 +Total wall time: 0:00:00 diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.plugin b/examples/QUANTUM/LATTE/log.22Mar23.series.plugin.1 similarity index 59% rename from examples/QM/LATTE/log.8Sep22.series.lammps.plugin rename to examples/QUANTUM/LATTE/log.22Mar23.series.plugin.1 index 374518d018..881a9678f9 100644 --- a/examples/QM/LATTE/log.8Sep22.series.lammps.plugin +++ b/examples/QUANTUM/LATTE/log.22Mar23.series.plugin.1 @@ -1,6 +1,4 @@ -LAMMPS (23 Jun 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task +LAMMPS (8 Feb 2023) # Series of single-point calcs of 2,3,4 UO2 molecules # with LATTE in MDI plugin mode @@ -10,10 +8,9 @@ label LOOP units metal atom_style full - atom_modify sort 0 0.0 - read_data ${files}.lmp - read_data 2uo2.lmp + read_data data.${files} + read_data data.2uo2 Reading data file ... triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) 1 by 1 by 1 MPI processor grid @@ -27,33 +24,28 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.004 seconds + read_data CPU = 0.002 seconds neighbor 0.3 bin neigh_modify every 1 delay 0 check yes - fix 1 all mdi/qm virial yes elements 92 8 + fix 1 all mdi/qm virial yes elements U O + fix_modify 1 energy yes thermo_style custom step temp pe etotal press thermo 1 - mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" + mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.uo2 command "run 0" run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 Mbytes Step Temp PotEng TotEng Press - 0 0 -50.539035 -50.539035 -120855.2 -Loop time of 1.396e-06 on 1 procs for 0 steps with 6 atoms + 0 0 -50.539026 -50.539026 -120855.18 +Loop time of 3.55e-07 on 1 procs for 0 steps with 6 atoms -143.3% CPU use with 1 MPI tasks x 1 OpenMP threads +281.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -64,7 +56,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.396e-06 | | |100.00 +Other | | 3.55e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -79,12 +71,9 @@ Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 - write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.plugin.2uo2 id type x y z fx fy fz modify sort id + #write_dump all custom dump.series.plugin.${files} # id type x y z fx fy fz modify sort id clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task next files @@ -92,10 +81,9 @@ jump SELF LOOP units metal atom_style full - atom_modify sort 0 0.0 - read_data ${files}.lmp - read_data 3uo2.lmp + read_data data.${files} + read_data data.3uo2 Reading data file ... triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) 1 by 1 by 1 MPI processor grid @@ -109,33 +97,28 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.002 seconds + read_data CPU = 0.001 seconds neighbor 0.3 bin neigh_modify every 1 delay 0 check yes - fix 1 all mdi/qm virial yes elements 92 8 + fix 1 all mdi/qm virial yes elements U O + fix_modify 1 energy yes thermo_style custom step temp pe etotal press thermo 1 - mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" + mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.uo2 command "run 0" run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 16.2, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 Mbytes Step Temp PotEng TotEng Press - 0 0 -78.155679 -78.155679 -99931.431 -Loop time of 1.117e-06 on 1 procs for 0 steps with 9 atoms + 0 0 -78.155585 -78.155585 -99929.253 +Loop time of 5.92e-07 on 1 procs for 0 steps with 9 atoms -89.5% CPU use with 1 MPI tasks x 1 OpenMP threads +168.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -146,7 +129,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.117e-06 | | |100.00 +Other | | 5.92e-07 | | |100.00 Nlocal: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -161,12 +144,9 @@ Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 - write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.plugin.3uo2 id type x y z fx fy fz modify sort id + #write_dump all custom dump.series.plugin.${files} # id type x y z fx fy fz modify sort id clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task next files @@ -174,10 +154,9 @@ jump SELF LOOP units metal atom_style full - atom_modify sort 0 0.0 - read_data ${files}.lmp - read_data 4uo2.lmp + read_data data.${files} + read_data data.4uo2 Reading data file ... triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16) 1 by 1 by 1 MPI processor grid @@ -196,28 +175,23 @@ Finding 1-2 1-3 1-4 neighbors ... neighbor 0.3 bin neigh_modify every 1 delay 0 check yes - fix 1 all mdi/qm virial yes elements 92 8 + fix 1 all mdi/qm virial yes elements U O + fix_modify 1 energy yes thermo_style custom step temp pe etotal press thermo 1 - mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" + mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.uo2 command "run 0" run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 Mbytes Step Temp PotEng TotEng Press - 0 0 -102.35713 -102.35713 -31036.168 -Loop time of 1.048e-06 on 1 procs for 0 steps with 12 atoms + 0 0 -102.35715 -102.35715 -31036.694 +Loop time of 4.14e-07 on 1 procs for 0 steps with 12 atoms -190.8% CPU use with 1 MPI tasks x 1 OpenMP threads +483.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -228,7 +202,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.048e-06 | | |100.00 +Other | | 4.14e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -243,14 +217,11 @@ Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 - write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.plugin.4uo2 id type x y z fx fy fz modify sort id + #write_dump all custom dump.series.plugin.${files} # id type x y z fx fy fz modify sort id clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task next files jump SELF LOOP -Total wall time: 0:00:01 +Total wall time: 0:00:00 diff --git a/examples/latte/log.13Sep22.latte.sucrose.md.g++.1 b/examples/QUANTUM/LATTE/log.22Mar23.sucrose.mpi.1 similarity index 55% rename from examples/latte/log.13Sep22.latte.sucrose.md.g++.1 rename to examples/QUANTUM/LATTE/log.22Mar23.sucrose.mpi.1 index 9d3a98b66b..587d64526f 100644 --- a/examples/latte/log.13Sep22.latte.sucrose.md.g++.1 +++ b/examples/QUANTUM/LATTE/log.22Mar23.sucrose.mpi.1 @@ -1,11 +1,8 @@ -LAMMPS (3 Aug 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# simple sucrose model with LATTE +LAMMPS (8 Feb 2023) +# sucrose model with LATTE units metal atom_style full -atom_modify sort 0 0.0 # turn off sorting of the coordinates read_data data.sucrose Reading data file ... @@ -21,7 +18,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.001 seconds + read_data CPU = 0.002 seconds # replicate system if requested @@ -34,7 +31,7 @@ if "${nrep} > 1" then "replicate $x $y $z" # initialize system -velocity all create 0.0 87287 loop geom +velocity all create 100.0 87287 loop geom pair_style zero 1.0 pair_coeff * * @@ -46,7 +43,7 @@ timestep 0.00025 fix 1 all nve -fix 2 all latte +fix 2 all mdi/qm virial yes elements O C H fix_modify 2 energy yes thermo_style custom step temp pe etotal press @@ -68,34 +65,34 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.93 | 5.93 | 5.93 Mbytes +Per MPI rank memory allocation (min/avg/max) = 6.059 | 6.059 | 6.059 Mbytes Step Temp PotEng TotEng Press - 0 0 -251.26617 -251.26617 16.617233 - 10 0.025263738 -251.26631 -251.26617 8.0576369 - 20 0.034232485 -251.26636 -251.26617 1.6672772 - 30 0.059079585 -251.2665 -251.26617 11.058355 - 40 0.055499785 -251.26648 -251.26617 14.837599 - 50 0.058499496 -251.2665 -251.26617 6.7180488 - 60 0.071094531 -251.26657 -251.26617 6.6131215 - 70 0.084309398 -251.26665 -251.26617 12.372502 - 80 0.1089929 -251.26679 -251.26617 8.8352747 - 90 0.11378255 -251.26681 -251.26617 5.1175071 - 100 0.13003967 -251.26691 -251.26617 8.2429118 -Loop time of 14.4456 on 1 procs for 100 steps with 45 atoms + 0 100 -251.26616 -250.69742 107.21668 + 10 66.857941 -251.07691 -250.69666 -492.79612 + 20 59.63791 -251.03635 -250.69717 -248.43262 + 30 37.423913 -250.90951 -250.69666 188.29378 + 40 58.409162 -251.0293 -250.6971 -237.97667 + 50 59.243304 -251.0339 -250.69695 -638.8034 + 60 52.981345 -250.99824 -250.69691 -316.59797 + 70 43.705344 -250.9456 -250.69703 85.920691 + 80 38.818553 -250.91757 -250.69679 -13.26722 + 90 53.942805 -251.00391 -250.69711 -245.17309 + 100 49.969604 -250.98104 -250.69684 -243.79969 +Loop time of 8.6113 on 1 procs for 100 steps with 45 atoms -Performance: 0.150 ns/day, 160.507 hours/ns, 6.923 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.251 ns/day, 95.681 hours/ns, 11.613 timesteps/s, 522.569 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.5758e-05 | 7.5758e-05 | 7.5758e-05 | 0.0 | 0.00 -Bond | 6.748e-06 | 6.748e-06 | 6.748e-06 | 0.0 | 0.00 +Pair | 7.518e-06 | 7.518e-06 | 7.518e-06 | 0.0 | 0.00 +Bond | 3.387e-06 | 3.387e-06 | 3.387e-06 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 9.0137e-05 | 9.0137e-05 | 9.0137e-05 | 0.0 | 0.00 -Output | 0.00025976 | 0.00025976 | 0.00025976 | 0.0 | 0.00 -Modify | 14.445 | 14.445 | 14.445 | 0.0 | 99.99 -Other | | 0.0005283 | | | 0.00 +Comm | 9.735e-06 | 9.735e-06 | 9.735e-06 | 0.0 | 0.00 +Output | 7.2205e-05 | 7.2205e-05 | 7.2205e-05 | 0.0 | 0.00 +Modify | 8.6112 | 8.6112 | 8.6112 | 0.0 |100.00 +Other | | 3.922e-05 | | | 0.00 Nlocal: 45 ave 45 max 45 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -109,4 +106,4 @@ Ave neighs/atom = 1.3111111 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:14 +Total wall time: 0:00:08 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.sucrose.plugin.1 b/examples/QUANTUM/LATTE/log.22Mar23.sucrose.plugin.1 new file mode 100644 index 0000000000..99f34d7670 --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.sucrose.plugin.1 @@ -0,0 +1,111 @@ +LAMMPS (8 Feb 2023) +# sucrose model with LATTE + +units metal +atom_style full + +read_data data.sucrose +Reading data file ... + orthogonal box = (0 0 0) to (17.203 18.009 21.643) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 45 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 100.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements O C H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.generic command "run 100" +run 100 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 18 19 22 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.059 | 6.059 | 6.059 Mbytes + Step Temp PotEng TotEng Press + 0 100 -251.26616 -250.69742 107.21668 + 10 66.857941 -251.07691 -250.69666 -492.79612 + 20 59.63791 -251.03635 -250.69717 -248.43262 + 30 37.423913 -250.90951 -250.69666 188.29378 + 40 58.409162 -251.0293 -250.6971 -237.97667 + 50 59.243304 -251.0339 -250.69695 -638.8034 + 60 52.981345 -250.99824 -250.69691 -316.59797 + 70 43.705344 -250.9456 -250.69703 85.920691 + 80 38.818553 -250.91757 -250.69679 -13.26722 + 90 53.942805 -251.00391 -250.69711 -245.17309 + 100 49.969604 -250.98104 -250.69684 -243.79969 +Loop time of 7.36277 on 1 procs for 100 steps with 45 atoms + +Performance: 0.293 ns/day, 81.809 hours/ns, 13.582 timesteps/s, 611.183 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.5563e-05 | 2.5563e-05 | 2.5563e-05 | 0.0 | 0.00 +Bond | 6.88e-06 | 6.88e-06 | 6.88e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.6855e-05 | 2.6855e-05 | 2.6855e-05 | 0.0 | 0.00 +Output | 0.00012794 | 0.00012794 | 0.00012794 | 0.0 | 0.00 +Modify | 7.3625 | 7.3625 | 7.3625 | 0.0 |100.00 +Other | | 0.0001205 | | | 0.00 + +Nlocal: 45 ave 45 max 45 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 59 ave 59 max 59 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 59 +Ave neighs/atom = 1.3111111 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:07 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.uo2.mpi.1 b/examples/QUANTUM/LATTE/log.22Mar23.uo2.mpi.1 new file mode 100644 index 0000000000..230499ad74 --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.uo2.mpi.1 @@ -0,0 +1,77 @@ +LAMMPS (8 Feb 2023) +# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode + +units metal +atom_style full + +read_data data.2uo2 +Reading data file ... + triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + +velocity all create 300.0 87287 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements U O + +thermo_style custom step temp pe etotal press +thermo 5 + +#dump 1 all custom 1 dump.aimd.mpi # id type x y z vx vy vz fx fy fz + +run 20 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 Mbytes + Step Temp PotEng TotEng Press + 0 300 -50.539026 -50.345136 -120197.58 + 5 349.9977 -50.576715 -50.350511 -119686.74 + 10 428.81071 -50.636477 -50.359336 -118824.24 + 15 532.96198 -50.716083 -50.371629 -117598.48 + 20 657.59195 -50.812448 -50.387446 -115993.96 +Loop time of 0.304615 on 1 procs for 20 steps with 6 atoms + +Performance: 1.418 ns/day, 16.923 hours/ns, 65.657 timesteps/s, 393.940 atom-step/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 6.39e-07 | 6.39e-07 | 6.39e-07 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.832e-06 | 2.832e-06 | 2.832e-06 | 0.0 | 0.00 +Output | 2.8879e-05 | 2.8879e-05 | 2.8879e-05 | 0.0 | 0.01 +Modify | 0.30458 | 0.30458 | 0.30458 | 0.0 | 99.99 +Other | | 5.828e-06 | | | 0.00 + +Nlocal: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.uo2.plugin.1 b/examples/QUANTUM/LATTE/log.22Mar23.uo2.plugin.1 new file mode 100644 index 0000000000..a14d079d51 --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.uo2.plugin.1 @@ -0,0 +1,78 @@ +LAMMPS (8 Feb 2023) +# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode + +units metal +atom_style full + +read_data data.2uo2 +Reading data file ... + triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + +velocity all create 300.0 87287 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements U O + +thermo_style custom step temp pe etotal press +thermo 5 + +#dump 1 all custom 1 dump.aimd.mpi # id type x y z vx vy vz fx fy fz + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.uo2 command "run 20" +run 20 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 Mbytes + Step Temp PotEng TotEng Press + 0 300 -50.539026 -50.345136 -120197.58 + 5 349.9977 -50.576715 -50.350511 -119686.74 + 10 428.81071 -50.636477 -50.359336 -118824.24 + 15 532.96198 -50.716083 -50.371629 -117598.48 + 20 657.59195 -50.812448 -50.387446 -115993.96 +Loop time of 0.307869 on 1 procs for 20 steps with 6 atoms + +Performance: 1.403 ns/day, 17.104 hours/ns, 64.963 timesteps/s, 389.776 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 1.987e-06 | 1.987e-06 | 1.987e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.4031e-05 | 1.4031e-05 | 1.4031e-05 | 0.0 | 0.00 +Output | 4.9408e-05 | 4.9408e-05 | 4.9408e-05 | 0.0 | 0.02 +Modify | 0.30778 | 0.30778 | 0.30778 | 0.0 | 99.97 +Other | | 2.062e-05 | | | 0.01 + +Nlocal: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/latte/log.13Sep22.latte.water.min.g++.1 b/examples/QUANTUM/LATTE/log.22Mar23.water.min.mpi.1 similarity index 53% rename from examples/latte/log.13Sep22.latte.water.min.g++.1 rename to examples/QUANTUM/LATTE/log.22Mar23.water.min.mpi.1 index 1b1cc59e10..943c2163fc 100644 --- a/examples/latte/log.13Sep22.latte.water.min.g++.1 +++ b/examples/QUANTUM/LATTE/log.22Mar23.water.min.mpi.1 @@ -1,11 +1,8 @@ -LAMMPS (3 Aug 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# simple water model with LATTE +LAMMPS (8 Feb 2023) +# minimize water model with LATTE and FIRE units metal atom_style full -atom_modify sort 0 0.0 # turn off sorting of the coordinates read_data data.water Reading data file ... @@ -21,7 +18,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.001 seconds + read_data CPU = 0.002 seconds # replicate system if requested @@ -42,11 +39,9 @@ pair_coeff * * neighbor 1.0 bin neigh_modify every 1 delay 0 check yes -timestep 0.00025 - fix 1 all nve -fix 2 all latte +fix 2 all mdi/qm virial yes elements O H fix_modify 2 energy yes thermo_style custom step temp pe etotal press @@ -70,53 +65,54 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d bin: standard - Parameters for fire: - dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback - 0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes -Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes + Parameters for fire: + dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire + 0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no +Per MPI rank memory allocation (min/avg/max) = 6.007 | 6.007 | 6.007 Mbytes Step Temp PotEng TotEng Press - 0 0 -104.95596 -104.95596 48235.442 - 10 853.69689 -106.31143 -103.7734 79191.444 - 20 1112.0893 -107.2723 -103.96607 82675.468 - 30 1897.6249 -108.36769 -102.72608 71447.508 - 40 3068.3491 -110.06452 -100.94237 47627.967 - 50 3.730935 -110.16042 -110.14932 5913.0643 - 60 28.603141 -110.18885 -110.10381 5778.8586 - 66 54.717686 -110.21503 -110.05236 5739.5831 -Loop time of 2.48723 on 1 procs for 66 steps with 24 atoms + 0 0 -104.95596 -104.95596 48235.444 + 10 899.15241 -108.14682 -105.47365 73033.936 + 20 1939.7634 -109.75294 -103.98606 40647.182 + 30 4.8318933 -110.23114 -110.21677 5660.7758 + 40 50.735818 -110.29132 -110.14048 4890.8986 + 50 153.92 -110.3956 -109.938 5046.391 + 60 3.0178396 -110.52031 -110.51134 1964.2113 + 70 26.161764 -110.55445 -110.47667 1839.5114 + 78 69.534871 -110.60152 -110.39479 2086.0227 +Loop time of 1.36163 on 1 procs for 78 steps with 24 atoms -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = - -104.955957263186 -110.209885831179 -110.215033825672 - Force two-norm initial, final = 19.119006 0.51695213 - Force max component initial, final = 11.775801 0.1663917 + -104.955956572959 -110.594257523305 -110.601518955931 + Force two-norm initial, final = 19.119006 0.28249145 + Force max component initial, final = 11.775801 0.096323091 Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 66 69 + Iterations, force evaluations = 78 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.7159e-05 | 2.7159e-05 | 2.7159e-05 | 0.0 | 0.00 -Bond | 3.124e-06 | 3.124e-06 | 3.124e-06 | 0.0 | 0.00 -Neigh | 1.0201e-05 | 1.0201e-05 | 1.0201e-05 | 0.0 | 0.00 -Comm | 0.000109 | 0.000109 | 0.000109 | 0.0 | 0.00 -Output | 0.00010568 | 0.00010568 | 0.00010568 | 0.0 | 0.00 -Modify | 2.4866 | 2.4866 | 2.4866 | 0.0 | 99.98 -Other | | 0.0003552 | | | 0.01 +Pair | 5.729e-06 | 5.729e-06 | 5.729e-06 | 0.0 | 0.00 +Bond | 2.468e-06 | 2.468e-06 | 2.468e-06 | 0.0 | 0.00 +Neigh | 1.8056e-05 | 1.8056e-05 | 1.8056e-05 | 0.0 | 0.00 +Comm | 3.9123e-05 | 3.9123e-05 | 3.9123e-05 | 0.0 | 0.00 +Output | 3.794e-05 | 3.794e-05 | 3.794e-05 | 0.0 | 0.00 +Modify | 1.3615 | 1.3615 | 1.3615 | 0.0 | 99.99 +Other | | 6.371e-05 | | | 0.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 75 ave 75 max 75 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 33 ave 33 max 33 min +Neighs: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 33 -Ave neighs/atom = 1.375 +Total # of neighbors = 26 +Ave neighs/atom = 1.0833333 Ave special neighs/atom = 0 -Neighbor list builds = 1 +Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:01 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.water.min.plugin.1 b/examples/QUANTUM/LATTE/log.22Mar23.water.min.plugin.1 new file mode 100644 index 0000000000..b46bacfa56 --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.water.min.plugin.1 @@ -0,0 +1,120 @@ +LAMMPS (8 Feb 2023) +# minimize water model with LATTE and FIRE + +units metal +atom_style full + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (6.267 6.267 6.267) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 24 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements O H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# minimization + +thermo 10 + +min_style fire + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.water command "minimize 1.0e-4 1.0e-4 500 500" +minimize 1.0e-4 1.0e-4 500 500 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + Parameters for fire: + dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire + 0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no +Per MPI rank memory allocation (min/avg/max) = 6.007 | 6.007 | 6.007 Mbytes + Step Temp PotEng TotEng Press + 0 0 -104.95596 -104.95596 48235.444 + 10 899.15241 -108.14682 -105.47365 73033.936 + 20 1939.7634 -109.75294 -103.98606 40647.182 + 30 4.8318933 -110.23114 -110.21677 5660.7758 + 40 50.735818 -110.29132 -110.14048 4890.8986 + 50 153.92 -110.3956 -109.938 5046.391 + 60 3.0178396 -110.52031 -110.51134 1964.2113 + 70 26.161764 -110.55445 -110.47667 1839.5114 + 78 69.534871 -110.60152 -110.39479 2086.0227 +Loop time of 1.26399 on 1 procs for 78 steps with 24 atoms + +99.5% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -104.955956572959 -110.594257523305 -110.601518955931 + Force two-norm initial, final = 19.119006 0.28249145 + Force max component initial, final = 11.775801 0.096323091 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 78 81 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.4828e-05 | 1.4828e-05 | 1.4828e-05 | 0.0 | 0.00 +Bond | 3.973e-06 | 3.973e-06 | 3.973e-06 | 0.0 | 0.00 +Neigh | 1.813e-05 | 1.813e-05 | 1.813e-05 | 0.0 | 0.00 +Comm | 6.9762e-05 | 6.9762e-05 | 6.9762e-05 | 0.0 | 0.01 +Output | 7.4467e-05 | 7.4467e-05 | 7.4467e-05 | 0.0 | 0.01 +Modify | 1.2636 | 1.2636 | 1.2636 | 0.0 | 99.97 +Other | | 0.0001693 | | | 0.01 + +Nlocal: 24 ave 24 max 24 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 75 ave 75 max 75 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 26 ave 26 max 26 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 26 +Ave neighs/atom = 1.0833333 +Ave special neighs/atom = 0 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/latte/log.13Sep22.latte.water.md.g++.1 b/examples/QUANTUM/LATTE/log.22Mar23.water.mpi.1 similarity index 64% rename from examples/latte/log.13Sep22.latte.water.md.g++.1 rename to examples/QUANTUM/LATTE/log.22Mar23.water.mpi.1 index 04cc99135c..9ac9772589 100644 --- a/examples/latte/log.13Sep22.latte.water.md.g++.1 +++ b/examples/QUANTUM/LATTE/log.22Mar23.water.mpi.1 @@ -1,11 +1,8 @@ -LAMMPS (3 Aug 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task +LAMMPS (8 Feb 2023) # simple water model with LATTE units metal atom_style full -atom_modify sort 0 0.0 # turn off sorting of the coordinates read_data data.water Reading data file ... @@ -21,7 +18,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.001 seconds + read_data CPU = 0.002 seconds # replicate system if requested @@ -46,7 +43,7 @@ timestep 0.00025 fix 1 all nve -fix 2 all latte +fix 2 all mdi/qm virial yes elements O H fix_modify 2 energy yes thermo_style custom step temp pe etotal press @@ -68,34 +65,34 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes +Per MPI rank memory allocation (min/avg/max) = 6.007 | 6.007 | 6.007 Mbytes Step Temp PotEng TotEng Press - 0 0 -104.95596 -104.95596 48235.442 - 10 336.53107 -105.96027 -104.95977 97996.851 - 20 529.06408 -106.53023 -104.95733 131519.85 - 30 753.62603 -107.19952 -104.959 49296.66 - 40 716.65648 -107.08803 -104.95742 28307.121 - 50 824.04392 -107.40823 -104.95836 102167.59 - 60 933.56146 -107.73479 -104.95933 92508.517 - 70 851.18489 -107.48767 -104.95711 13993.262 - 80 999.8028 -107.93147 -104.95907 36700.736 - 90 998.77488 -107.9257 -104.95636 107233.54 - 100 1281.4438 -108.76963 -104.95992 49702.386 -Loop time of 3.14578 on 1 procs for 100 steps with 24 atoms + 0 0 -104.95596 -104.95596 48235.444 + 10 336.53106 -105.96027 -104.95977 97996.851 + 20 529.06409 -106.53023 -104.95733 131519.85 + 30 753.62603 -107.19952 -104.959 49296.662 + 40 716.65647 -107.08803 -104.95742 28307.122 + 50 824.04393 -107.40823 -104.95836 102167.59 + 60 933.56146 -107.73479 -104.95933 92508.518 + 70 851.18489 -107.48767 -104.95711 13993.264 + 80 999.80278 -107.93147 -104.95907 36700.735 + 90 998.77487 -107.9257 -104.95636 107233.54 + 100 1281.4438 -108.76963 -104.95992 49702.389 +Loop time of 1.3546 on 1 procs for 100 steps with 24 atoms -Performance: 0.687 ns/day, 34.953 hours/ns, 31.789 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 1.595 ns/day, 15.051 hours/ns, 73.823 timesteps/s, 1.772 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.0818e-05 | 3.0818e-05 | 3.0818e-05 | 0.0 | 0.00 -Bond | 4.704e-06 | 4.704e-06 | 4.704e-06 | 0.0 | 0.00 -Neigh | 1.8668e-05 | 1.8668e-05 | 1.8668e-05 | 0.0 | 0.00 -Comm | 0.00010831 | 0.00010831 | 0.00010831 | 0.0 | 0.00 -Output | 0.00021087 | 0.00021087 | 0.00021087 | 0.0 | 0.01 -Modify | 3.1452 | 3.1452 | 3.1452 | 0.0 | 99.98 -Other | | 0.0002339 | | | 0.01 +Pair | 1.0596e-05 | 1.0596e-05 | 1.0596e-05 | 0.0 | 0.00 +Bond | 2.698e-06 | 2.698e-06 | 2.698e-06 | 0.0 | 0.00 +Neigh | 1.9285e-05 | 1.9285e-05 | 1.9285e-05 | 0.0 | 0.00 +Comm | 4.4683e-05 | 4.4683e-05 | 4.4683e-05 | 0.0 | 0.00 +Output | 4.9581e-05 | 4.9581e-05 | 4.9581e-05 | 0.0 | 0.00 +Modify | 1.3544 | 1.3544 | 1.3544 | 0.0 | 99.99 +Other | | 2.583e-05 | | | 0.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -109,4 +106,4 @@ Ave neighs/atom = 1.2916667 Ave special neighs/atom = 0 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:03 +Total wall time: 0:00:01 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.water.plugin.1 b/examples/QUANTUM/LATTE/log.22Mar23.water.plugin.1 new file mode 100644 index 0000000000..a96837260a --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.water.plugin.1 @@ -0,0 +1,111 @@ +LAMMPS (8 Feb 2023) +# simple water model with LATTE + +units metal +atom_style full + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (6.267 6.267 6.267) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 24 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements O H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.water command "run 100" +run 100 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.007 | 6.007 | 6.007 Mbytes + Step Temp PotEng TotEng Press + 0 0 -104.95596 -104.95596 48235.444 + 10 336.53106 -105.96027 -104.95977 97996.851 + 20 529.06409 -106.53023 -104.95733 131519.85 + 30 753.62603 -107.19952 -104.959 49296.662 + 40 716.65647 -107.08803 -104.95742 28307.122 + 50 824.04393 -107.40823 -104.95836 102167.59 + 60 933.56146 -107.73479 -104.95933 92508.518 + 70 851.18489 -107.48767 -104.95711 13993.264 + 80 999.80278 -107.93147 -104.95907 36700.735 + 90 998.77487 -107.9257 -104.95636 107233.54 + 100 1281.4438 -108.76963 -104.95992 49702.389 +Loop time of 1.26869 on 1 procs for 100 steps with 24 atoms + +Performance: 1.703 ns/day, 14.097 hours/ns, 78.821 timesteps/s, 1.892 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.3605e-05 | 1.3605e-05 | 1.3605e-05 | 0.0 | 0.00 +Bond | 4.492e-06 | 4.492e-06 | 4.492e-06 | 0.0 | 0.00 +Neigh | 1.7779e-05 | 1.7779e-05 | 1.7779e-05 | 0.0 | 0.00 +Comm | 7.0791e-05 | 7.0791e-05 | 7.0791e-05 | 0.0 | 0.01 +Output | 0.00010052 | 0.00010052 | 0.00010052 | 0.0 | 0.01 +Modify | 1.2684 | 1.2684 | 1.2684 | 0.0 | 99.98 +Other | | 6.755e-05 | | | 0.01 + +Nlocal: 24 ave 24 max 24 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 77 ave 77 max 77 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 31 ave 31 max 31 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 31 +Ave neighs/atom = 1.2916667 +Ave special neighs/atom = 0 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/QUANTUM/NWChem/README b/examples/QUANTUM/NWChem/README new file mode 100644 index 0000000000..f88eedd079 --- /dev/null +++ b/examples/QUANTUM/NWChem/README @@ -0,0 +1,181 @@ +# Test runs with coupling of LAMMPS and NWChem PWDFT + +Step 0: What NWChem/PWDF currently supports +Step 1: Build LAMMPS +Step 2: Install or download/build MDI code coupling package +Step 3: Download/build NWChem PWDFT +Step 4: Perform test runs in any of 3 modes + +--------------------------------- +--------------------------------- + +Step 0: What NWChem/PWDFT currently supports + +PWDFT can be used with fix mdi/qm to perform QM calculations of an +entire system and with fix mdi/qmmm for QMMM simulations. For QMMM it +can use the potential mode of fix mdi/qmmm, but not the direct mode. +PWDFT can calculate a QM energy and QM forces on each atom, but it +cannot compute a QM stress tensor. + +PWDFT supports MPI parallelism, but not threading parallelism. + +--------------------------------- +--------------------------------- + +Step 1: Build LAMMPS + +The MDI and molecule packags are needed. Copy the final LAMMPS +executable into the examples/QUANTUM/NWChem directory. + +Traditional make: + +% cd ~/lammps/lib/mdi +% python Install.py -m mpi +% cd ~/lammps/src +% make yes-mdi yes-molecule +% make -j mpi +% cp lmp_mpi ~/lammps/examples/QUANTUM/NWChem + +CMake: + +% cd ~/lammps +% mkdir build; cd build +% cmake -DPKG_MDI=yes -DPKG_MOLECULE=yes ../cmake +% make -j +% cp lmp ~/lammps/examples/QUANTUM/NWChem/lmp_mpi + +--------------------------------- +--------------------------------- + +Step 2: Install or download/build MDI code coupling package + +To simply use the MDI python module for the example scripts in this +dir, you only need to install the MDI python module in your +environment. Alternatively, you can download/build MDI itself, which +will include its documentation and examples (as well as libraries and +Python interface). + +NOTE: It should be fine to leave off the version number for the python +module installs, to just grab the latest MDI version. 1.4.16 is the +version of MDI LAMMPS is currently using. + +(option 1) Install MDI python module via pip: + +% pip install 'pymdi>=1.4.14' + +(option 2) Install MDI python module via conda: + +% conda install -c conda-forge pymdi=1.4.16 + +(option 3) Download/build MDI code coupling package + +(a) clone the MDI Git repo + +% git clone https://github.com/MolSSI-MDI/MDI_Library.git mdi + +(b) build MDI + +% cd mdi +% mkdir build; cd build +% cmake .. +% make -j + +(c) Add a line like this to your ~/.bashrc or ~/.cshrc file so that +Python can find MDI: + +For bash: + +% export PYTHONPATH="${HOME}/mdi/build/MDI_Library:${PYTHONPATH}" +% hash -r + +For (t)csh: + +% setenv PYTHONPATH "${HOME}/mdi/build/MDI_Library:${PYTHONPATH}" +% rehash + +(d) Check import of 3 Python modules which the script that wraps +NWChem will need: + +% python +>>> import numpy as np +>>> from mpi4py import MPI +>>> import mdi + +--------------------------------- +--------------------------------- + +Step 3: Download/build NWChem PWDFT + +NOTE: As of March 2023, this PWDFT-only repo is part of the new +NWChemEx (exascale) version of NWChem. It will be included in the +NWChemEx repo when it is publicly released. This doc page will be +updated when that happens. + +(a) clone the PWDFT Git repo + +% mkdir nwchem; cd nwchem +% git clone https://github.com/ebylaska/PWDFT.git PWDFT + +(b) build PWDFT + +% cd ~/nwchem/PWDFT +% cd build_library; rm -r * +% cmake -DMAKE_LIBRARY=true -DCMAKE_POSITION_INDEPENDENT_CODE=ON ../Nwpw +% make -j # should produce libpwdft.so in build_library + +(c) Add a line like this to your ~/.bashrc or ~/.cshrc +file so that the libpwdft.so file can be found: + +For bash: + +% export LD_LIBRARY_PATH="${HOME}/nwchem/PWDFT/build_library:${LD_LIBRARY_PATH}" +% hash -r + +For (t)csh: + +% setenv LD_LIBRARY_PATH "${HOME}/nwchem/PWDFT/build_library:${LD_LIBRARY_PATH}" +% rehash + +--------------------------------- +--------------------------------- + +Step 4: Perform test runs in any of 3 modes + +These tests are in lammps/examples/QUANTUM/NWChem + +in.series = series of several W conformations +in.water.qmmm = QMMM of two-water system, 1 QM + 1 MM +in.zeolite.qmmm = QMMM of zeolite, MM zeolite + QM methane molecule + +** run LAMMPS-only versions of water and zeolite problems + +lmp_mpi -log log.water.mm.1 < in.water.mm + +lmp_mpi -log log.zeolite.mm.1 < in.zeolite.mm + +** run LAMMPS and PWDFT with TCP/IP, 1 or more procs each + +lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.series.tcp.1 -in in.series & +python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method TCP -port 8021 -hostname localhost" template.w.nw w.nw log.series.pwdft.tcp.1 + +lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.water.qmmm.tcp.1 -in in.water.qmmm & +mpirun -np 2 python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method TCP -port 8021 -hostname localhost" template.water.nw water.nw log.water.pwdft.qmmm.tcp.2 + +lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.zeolite.qmmm.tcp.1 -in in.zeolite.qmmm & +mpirun -np 8 python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method TCP -port 8021 -hostname localhost" template.methane.nw methane.nw log.zeolite.pwdft.qmmm.tcp.8 + +** run LAMMPS and PWDFT with MPI, 1 or more procs each + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.series.mpi.1 -in in.series : -np 1 python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method MPI" template.w.nw w.nw log.series.pwdft.mpi.1 + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.water.qmmm.mpi.1 -in in.water.qmmm : -np 2 python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method MPI" template.water.nw water.nw log.water.pwdft.qmmm.mpi.2 + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.zeolite.qmmm.mpi.1 -in in.zeolite.qmmm : -np 8 python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method MPI" template.methane.nw methane.nw log.zeolite.pwdft.qmmm.mpi.8 + +** run PWDFT as plugin MDI engine, 1 or more procs + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/NWChem" -log log.series.plugin.1 -in in.series.plugin + +mpirun -np 2 lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/NWChem" -log log.water.qmmm.plugin.2 -in in.water.qmmm.plugin + +mpirun -np 8 lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/NWChem" -log log.zeolite.qmmm.plugin.8 -in in.zeolite.qmmm.plugin diff --git a/examples/QUANTUM/NWChem/data.w.bcc b/examples/QUANTUM/NWChem/data.w.bcc new file mode 100644 index 0000000000..62d758a4d2 --- /dev/null +++ b/examples/QUANTUM/NWChem/data.w.bcc @@ -0,0 +1,12 @@ +LAMMPS data file from VASP file VASP/POSCAR_bcc + +2 atoms +1 atom types +0.0 3.1654062429393064 xlo xhi +0.0 3.1654062429393064 ylo yhi +0.0 3.1654062429393064 zlo zhi + +Atoms + +1 1 0 0 0 +2 1 1.5827031214696532 1.5827031214696532 1.5827031214696532 diff --git a/examples/QUANTUM/NWChem/data.w.bcc_222 b/examples/QUANTUM/NWChem/data.w.bcc_222 new file mode 100644 index 0000000000..0157229f1c --- /dev/null +++ b/examples/QUANTUM/NWChem/data.w.bcc_222 @@ -0,0 +1,29 @@ +LAMMPS data file from VASP file VASP/POSCAR_bcc_222 + +18 atoms +1 atom types +0.0 8.9531208783704628 xlo xhi +0.0 3.8768150619108339 ylo yhi +0.0 45.534159244872015 zlo zhi + 2.2382802195926157 0 0 xy xz yz + +Atoms + +1 1 0 0 15 +2 1 6.7148406587778462 1.2922716873036106 15.913774073227765 +3 1 4.4765604391852314 2.5845433746072226 16.827548146455531 +4 1 11.191401097963077 3.876815061910833 17.741322219683298 +5 1 6.7148406587778471 1.2922716873036111 18.655096292911061 +6 1 4.4765604391852305 2.5845433746072222 19.568870366138828 +7 1 2.2382802195926152 3.876815061910833 20.482644439366592 +8 1 6.7148406587778453 1.2922716873036111 21.396418512594359 +9 1 4.4765604391852305 2.5845433746072222 22.310192585822122 +10 1 2.2382802195926148 3.8768150619108321 23.223966659049893 +11 1 6.7148406587778453 1.2922716873036102 24.137740732277656 +12 1 4.4765604391852305 2.5845433746072195 25.051514805505423 +13 1 2.2382802195926148 3.8768150619108321 25.965288878733183 +14 1 6.7148406587778444 1.2922716873036084 26.879062951960954 +15 1 4.4765604391852314 2.5845433746072204 27.792837025188717 +16 1 2.2382802195926139 3.8768150619108304 28.706611098416481 +17 1 6.7148406587778453 1.2922716873036102 29.620385171644248 +18 1 4.4765604391852269 2.5845433746072204 30.534159244872015 diff --git a/examples/QUANTUM/NWChem/data.w.diamond b/examples/QUANTUM/NWChem/data.w.diamond new file mode 100644 index 0000000000..1944b651a5 --- /dev/null +++ b/examples/QUANTUM/NWChem/data.w.diamond @@ -0,0 +1,14 @@ +LAMMPS data file from VASP file VASP/POSCAR_diamond + +4 atoms +1 atom types +0.0 2.8200563642280549 xlo xhi +0.0 2.8200563642280549 ylo yhi +0.0 3.9881619569478763 zlo zhi + +Atoms + +1 1 0 0 0 +2 1 1.4100281821140275 0 0.99704048923696909 +3 1 1.4100281821140275 1.4100281821140275 1.9940809784739382 +4 1 0 1.4100281821140275 2.991121467710907 diff --git a/examples/QUANTUM/NWChem/data.w.fcc_001 b/examples/QUANTUM/NWChem/data.w.fcc_001 new file mode 100644 index 0000000000..9578ba0f85 --- /dev/null +++ b/examples/QUANTUM/NWChem/data.w.fcc_001 @@ -0,0 +1,28 @@ +LAMMPS data file from VASP file VASP/POSCAR_fcc_001 + +18 atoms +1 atom types +0.0 4.4765604391852305 xlo xhi +0.0 4.4765604391852305 ylo yhi +0.0 113.81190612996821 zlo zhi + +Atoms + +1 1 0 0 30 +2 1 2.2382802195926152 2.2382802195926152 33.165406242939305 +3 1 0 0 36.33081248587861 +4 1 2.2382802195926152 2.2382802195926152 39.496218728817922 +5 1 0 0 42.661624971757227 +6 1 2.2382802195926152 2.2382802195926152 45.827031214696532 +7 1 0 0 48.992437457635837 +8 1 2.2382802195926152 2.2382802195926152 52.157843700575143 +9 1 0 0 55.323249943514455 +10 1 2.2382802195926152 2.2382802195926152 58.488656186453753 +11 1 0 0 61.654062429393065 +12 1 2.2382802195926152 2.2382802195926152 64.819468672332363 +13 1 0 0 67.984874915271675 +14 1 2.2382802195926152 2.2382802195926152 71.150281158210987 +15 1 0 0 74.315687401150285 +16 1 2.2382802195926152 2.2382802195926152 77.481093644089597 +17 1 0 0 80.646499887028909 +18 1 2.2382802195926152 2.2382802195926152 83.811906129968207 diff --git a/examples/QUANTUM/NWChem/data.w.sc_001 b/examples/QUANTUM/NWChem/data.w.sc_001 new file mode 100644 index 0000000000..8a5b70046a --- /dev/null +++ b/examples/QUANTUM/NWChem/data.w.sc_001 @@ -0,0 +1,19 @@ +LAMMPS data file from VASP file VASP/POSCAR_sc_001 + +9 atoms +1 atom types +0.0 2.5123845999742804 xlo xhi +0.0 2.5123845999742804 ylo yhi +0.0 50.099076799794247 zlo zhi + +Atoms + +1 1 0 0 15.000000000000002 +2 1 0 0 17.512384599974283 +3 1 0 0 20.024769199948562 +4 1 0 0 22.537153799922841 +5 1 0 0 25.049538399897123 +6 1 0 0 27.561922999871406 +7 1 0 0 30.074307599845682 +8 1 0 0 32.586692199819964 +9 1 0 0 35.099076799794247 diff --git a/examples/QUANTUM/NWChem/data.water.mm b/examples/QUANTUM/NWChem/data.water.mm new file mode 100644 index 0000000000..4a9f54f501 --- /dev/null +++ b/examples/QUANTUM/NWChem/data.water.mm @@ -0,0 +1,45 @@ +LAMMPS data file for water dimer in large box + +6 atoms +4 bonds +2 angles +2 atom types +1 bond types +1 angle types +-6.879301 6.879301 xlo xhi +-6.879301 6.879301 ylo yhi +-6.879301 6.879301 zlo zhi + +Masses + +1 15.99491 +2 1.008 + +Bond Coeffs + +1 554.25 1.0 + +Angle Coeffs + +1 47.744 109.4 + +Atoms + +1 1 1 -0.8476 0.161560 -0.052912 0.033173 +2 1 2 0.4238 0.803054 0.369132 -0.511660 +3 1 2 0.4238 -0.325571 -0.669574 -0.488560 +4 2 1 -0.8476 0.021259 0.506771 2.831278 +5 2 2 0.4238 -0.721039 1.083100 2.758378 +6 2 2 0.4238 0.158220 0.181883 1.945696 + +Bonds + +1 1 1 2 +2 1 1 3 +3 1 4 5 +4 1 4 6 + +Angles + +1 1 2 1 3 +2 1 5 4 6 diff --git a/examples/QUANTUM/NWChem/data.water.qmmm b/examples/QUANTUM/NWChem/data.water.qmmm new file mode 100644 index 0000000000..cd21c69f52 --- /dev/null +++ b/examples/QUANTUM/NWChem/data.water.qmmm @@ -0,0 +1,48 @@ +LAMMPS data file for water dimer in large box - for QMMM with different types + +6 atoms +4 atom types +4 bonds +1 bond types +2 angles +1 angle types + +-6.879301 6.879301 xlo xhi +-6.879301 6.879301 ylo yhi +-6.879301 6.879301 zlo zhi + +Masses + +1 15.99491 +2 1.008 +3 15.99491 +4 1.008 + +Bond Coeffs + +1 554.25 1.0 + +Angle Coeffs + +1 47.744 109.4 + +Atoms + +1 1 1 -0.8476 0.161560 -0.052912 0.033173 +2 1 2 0.4238 0.803054 0.369132 -0.511660 +3 1 2 0.4238 -0.325571 -0.669574 -0.488560 +4 2 3 -0.8476 0.021259 0.506771 2.831278 +5 2 4 0.4238 -0.721039 1.083100 2.758378 +6 2 4 0.4238 0.158220 0.181883 1.945696 + +Bonds + +1 1 1 2 +2 1 1 3 +3 1 4 5 +4 1 4 6 + +Angles + +1 1 2 1 3 +2 1 5 4 6 diff --git a/examples/QUANTUM/NWChem/data.zeolite b/examples/QUANTUM/NWChem/data.zeolite new file mode 100644 index 0000000000..4a038142c4 --- /dev/null +++ b/examples/QUANTUM/NWChem/data.zeolite @@ -0,0 +1,114 @@ +LAMMPS data file for SiO2 zeolite with one methane moleclue + +77 atoms +4 atom types +4 bonds +1 bond types +6 angles +1 angle types +-5.9266 5.9926 xlo xhi +-5.9266 5.9926 ylo yhi +-5.9266 5.9926 zlo zhi + +Masses + +1 28.0855 +2 15.99491 +3 12.0 +4 1.008 + +Atoms + +1 0 1 1.910418 0.00000 4.38651 2.18123 +2 0 1 1.910418 0.00000 -4.38651 2.18123 +3 0 1 1.910418 0.00000 4.38651 -2.18123 +4 0 1 1.910418 0.00000 -4.38651 -2.18123 +5 0 1 1.910418 2.18123 0.00000 4.38651 +6 0 1 1.910418 2.18123 0.00000 -4.38651 +7 0 1 1.910418 -2.18123 0.00000 4.38651 +8 0 1 1.910418 -2.18123 0.00000 -4.38651 +9 0 1 1.910418 4.38651 2.18123 0.00000 +10 0 1 1.910418 -4.38651 2.18123 0.00000 +11 0 1 1.910418 4.38651 -2.18123 0.00000 +12 0 1 1.910418 -4.38651 -2.18123 0.00000 +13 0 1 1.910418 4.38651 0.00000 -2.18123 +14 0 1 1.910418 -4.38651 0.00000 -2.18123 +15 0 1 1.910418 4.38651 0.00000 2.18123 +16 0 1 1.910418 -4.38651 0.00000 2.18123 +17 0 1 1.910418 0.00000 2.18123 -4.38651 +18 0 1 1.910418 0.00000 2.18123 4.38651 +19 0 1 1.910418 0.00000 -2.18123 -4.38651 +20 0 1 1.910418 0.00000 -2.18123 4.38651 +21 0 1 1.910418 2.18123 4.38651 0.00000 +22 0 1 1.910418 2.18123 -4.38651 0.00000 +23 0 1 1.910418 -2.18123 4.38651 0.00000 +24 0 1 1.910418 -2.18123 -4.38651 0.00000 +25 0 2 -0.955209 0.00000 -5.92660 2.64860 +26 0 2 -0.955209 0.00000 -5.92660 -2.64860 +27 0 2 -0.955209 2.64860 0.00000 -5.92660 +28 0 2 -0.955209 -2.64860 0.00000 -5.92660 +29 0 2 -0.955209 -5.92660 2.64860 0.00000 +30 0 2 -0.955209 -5.92660 -2.64860 0.00000 +31 0 2 -0.955209 -5.92660 0.00000 -2.64860 +32 0 2 -0.955209 -5.92660 0.00000 2.64860 +33 0 2 -0.955209 0.00000 2.64860 -5.92660 +34 0 2 -0.955209 0.00000 -2.64860 -5.92660 +35 0 2 -0.955209 2.64860 -5.92660 0.00000 +36 0 2 -0.955209 -2.64860 -5.92660 0.00000 +37 0 2 -0.955209 0.00000 3.45272 3.45272 +38 0 2 -0.955209 0.00000 -3.45272 3.45272 +39 0 2 -0.955209 0.00000 3.45272 -3.45272 +40 0 2 -0.955209 0.00000 -3.45272 -3.45272 +41 0 2 -0.955209 3.45272 0.00000 3.45272 +42 0 2 -0.955209 3.45272 0.00000 -3.45272 +43 0 2 -0.955209 -3.45272 0.00000 3.45272 +44 0 2 -0.955209 -3.45272 0.00000 -3.45272 +45 0 2 -0.955209 3.45272 3.45272 0.00000 +46 0 2 -0.955209 -3.45272 3.45272 0.00000 +47 0 2 -0.955209 3.45272 -3.45272 0.00000 +48 0 2 -0.955209 -3.45272 -3.45272 0.00000 +49 0 2 -0.955209 1.28702 1.28702 4.12598 +50 0 2 -0.955209 -1.28702 -1.28702 4.12598 +51 0 2 -0.955209 -1.28702 1.28702 -4.12598 +52 0 2 -0.955209 1.28702 -1.28702 -4.12598 +53 0 2 -0.955209 4.12598 1.28702 1.28702 +54 0 2 -0.955209 4.12598 -1.28702 -1.28702 +55 0 2 -0.955209 -4.12598 -1.28702 1.28702 +56 0 2 -0.955209 -4.12598 1.28702 -1.28702 +57 0 2 -0.955209 1.28702 4.12598 1.28702 +58 0 2 -0.955209 -1.28702 4.12598 -1.28702 +59 0 2 -0.955209 1.28702 -4.12598 -1.28702 +60 0 2 -0.955209 -1.28702 -4.12598 1.28702 +61 0 2 -0.955209 1.28702 1.28702 -4.12598 +62 0 2 -0.955209 -1.28702 -1.28702 -4.12598 +63 0 2 -0.955209 1.28702 -1.28702 4.12598 +64 0 2 -0.955209 -1.28702 1.28702 4.12598 +65 0 2 -0.955209 1.28702 4.12598 -1.28702 +66 0 2 -0.955209 -1.28702 4.12598 1.28702 +67 0 2 -0.955209 -1.28702 -4.12598 -1.28702 +68 0 2 -0.955209 1.28702 -4.12598 1.28702 +69 0 2 -0.955209 4.12598 1.28702 -1.28702 +70 0 2 -0.955209 4.12598 -1.28702 1.28702 +71 0 2 -0.955209 -4.12598 1.28702 1.28702 +72 0 2 -0.955209 -4.12598 -1.28702 -1.28702 +73 1 3 -0.66 0.00000 0.00000 0.00000 +74 1 4 0.165 0.00000 -0.89000 -0.62930 +75 1 4 0.165 0.00000 0.89000 -0.62930 +76 1 4 0.165 -0.89000 0.00000 0.62930 +77 1 4 0.165 0.89000 0.00000 0.62930 + +Bonds + +1 1 73 74 +2 1 73 75 +3 1 73 76 +4 1 73 77 + +Angles + +1 1 74 73 75 +2 1 74 73 76 +3 1 74 73 77 +4 1 75 73 76 +5 1 75 73 77 +6 1 76 73 77 diff --git a/examples/QUANTUM/NWChem/in.series b/examples/QUANTUM/NWChem/in.series new file mode 100644 index 0000000000..f9f24863eb --- /dev/null +++ b/examples/QUANTUM/NWChem/in.series @@ -0,0 +1,40 @@ +# multiple W conformations with NWChem + +# configs that don't currently work well +# w.bcc_222 w.fcc_001 + +variable datafile index w.bcc w.diamond w.sc_001 +variable p equal extract_setting(world_size) + +mdi connect + +label loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.${datafile}.$p + + read_data data.${datafile} + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W connect no + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.${datafile}.$p id x y z fx fy fz + + run 0 + + clear + +next datafile + +jump SELF loop + +mdi exit diff --git a/examples/QUANTUM/NWChem/in.series.plugin b/examples/QUANTUM/NWChem/in.series.plugin new file mode 100644 index 0000000000..e37d5d6705 --- /dev/null +++ b/examples/QUANTUM/NWChem/in.series.plugin @@ -0,0 +1,38 @@ +# multiple W conformations with NWChem + +# configs that don't currently work well +# w.bcc_222 w.fcc_001 + +variable datafile index w.bcc w.diamond w.sc_001 +variable p equal extract_setting(world_size) + +label loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.plugin.${datafile}.$p + + read_data data.${datafile} + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.plugin.${datafile} id x y z fx fy fz + + mdi plugin nwchem_mdi mdi "-role ENGINE -name LATTE -method LINK" & + extra "template.w.nw w.nw log.series.pwdft.plugin.$p" & + command "run 0" + + clear + +next datafile + +jump SELF loop diff --git a/examples/QUANTUM/NWChem/in.water.mm b/examples/QUANTUM/NWChem/in.water.mm new file mode 100644 index 0000000000..4391191c76 --- /dev/null +++ b/examples/QUANTUM/NWChem/in.water.mm @@ -0,0 +1,34 @@ +# MM for water dimer + +units real +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.water.mm + +group mm molecule 1 +group qm molecule 2 + +# pair style must define stand-alone short-range Coulombics + +pair_style lj/cut/coul/cut 6.0 +pair_coeff 1 1 0.13506 3.166 +pair_coeff 2 2 0.0 1.0 + +velocity all create 300.0 458732 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +timestep 1.0 + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + pe etotal press + +thermo 1 + +run 10 diff --git a/examples/QUANTUM/NWChem/in.water.qmmm b/examples/QUANTUM/NWChem/in.water.qmmm new file mode 100644 index 0000000000..fd15bcc417 --- /dev/null +++ b/examples/QUANTUM/NWChem/in.water.qmmm @@ -0,0 +1,61 @@ +# QMMM with NWChem + +units real +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.water.qmmm + +# QM atoms are 1st water +# MM atoms are 2nd water + +group qm molecule 1 +group mm molecule 2 + +# remove bonds/angles between QM atoms + +delete_bonds qm multi remove special + +# pair style must define stand-alone short-range Coulombics +# must specify mixing explicitly b/c hybrid/overlay +# QM O,H = types 1,2 +# MM O,H = types 3,4 +# QM O,H atoms do not LJ interact with each other +# only MM O atoms LJ interact with other b/c MM H is zero +# MM/QM O do LJ interact with each other, same as pair of MM O atoms +# MM O and QM H do LJ interact with each other with non-zero H epsilon = 0.044 +# geometric mixing for epsilon, arithmetic for sigma +# this is to provide stability for QM H atoms + +# mixing only for MM-O/QM-O and MM-O/QM-H + +pair_style hybrid/overlay lj/cut 6.0 coul/cut 6.0 +pair_coeff 1 1 lj/cut 0.0 3.165558 +pair_coeff 2 2 lj/cut 0.0 0.7 +pair_coeff 3 3 lj/cut 0.155394 3.165558 +pair_coeff 4 4 lj/cut 0.0 0.7 +pair_coeff 1 3 lj/cut 0.155394 3.165558 +pair_coeff 2 3 lj/cut 0.08268818537130924 1.932779 +pair_coeff * * coul/cut + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 87287 loop geom + +# QMMM dynamics + +timestep 0.1 + +fix 1 all nve + +fix 2 qm mdi/qmmm potential elements O H O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + f_2 pe etotal press + +thermo 1 +run 10 diff --git a/examples/QUANTUM/NWChem/in.water.qmmm.plugin b/examples/QUANTUM/NWChem/in.water.qmmm.plugin new file mode 100644 index 0000000000..1310cdfa12 --- /dev/null +++ b/examples/QUANTUM/NWChem/in.water.qmmm.plugin @@ -0,0 +1,65 @@ +# QMMM with NWChem + +units real +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.water.qmmm + +# QM atoms are 1st water +# MM atoms are 2nd water + +group qm molecule 1 +group mm molecule 2 + +# remove bonds/angles between QM atoms + +delete_bonds qm multi remove special + +# pair style must define stand-alone short-range Coulombics +# must specify mixing explicitly b/c hybrid/overlay +# QM O,H = types 1,2 +# MM O,H = types 3,4 +# QM O,H atoms do not LJ interact with each other +# only MM O atoms LJ interact with other b/c MM H is zero +# MM/QM O do LJ interact with each other, same as pair of MM O atoms +# MM O and QM H do LJ interact with each other with non-zero H epsilon = 0.044 +# geometric mixing for epsilon, arithmetic for sigma +# this is to provide stability for QM H atoms + +# mixing only for MM-O/QM-O and MM-O/QM-H + +pair_style hybrid/overlay lj/cut 6.0 coul/cut 6.0 +pair_coeff 1 1 lj/cut 0.0 3.165558 +pair_coeff 2 2 lj/cut 0.0 0.7 +pair_coeff 3 3 lj/cut 0.155394 3.165558 +pair_coeff 4 4 lj/cut 0.0 0.7 +pair_coeff 1 3 lj/cut 0.155394 3.165558 +pair_coeff 2 3 lj/cut 0.08268818537130924 1.932779 +pair_coeff * * coul/cut + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 87287 loop geom + +# QMMM dynamics + +timestep 0.1 + +fix 1 all nve + +fix 2 qm mdi/qmmm potential elements O H O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + f_2 pe etotal press +thermo 1 + +variable p equal extract_setting(world_size) + +mdi plugin nwchem_mdi mdi "-role ENGINE -name NWChem -method LINK" & + extra "template.water.nw water.nw log.water.pwdft.qmmm.plugin.$p" & + command "run 10" diff --git a/examples/QUANTUM/NWChem/in.zeolite.mm b/examples/QUANTUM/NWChem/in.zeolite.mm new file mode 100644 index 0000000000..7b7246b339 --- /dev/null +++ b/examples/QUANTUM/NWChem/in.zeolite.mm @@ -0,0 +1,104 @@ +# MM for SiO2 zeolite with one methane molecule + +# CHIK potential +# EPL, Carre, Horbach, Ispas, Kob, 82, 17001 (2008) +# B = 1/rho + +#q Si = 1.910418 +#q O = -0.955209 +#A OO = 659.595398 eV +#B OO = 2.590066 1/Ang +#C OO = 26.836679 eV-Ang^6 +#A SiO = 27029.419922 eV +#B SiO = 5.158606 1/Ang +#C SiO = 148.099091 eV-Ang^6 +#A SiSi = 3150.462646 eV +#B SiSi = 2.851451 1/Ang +#C SiSi = 626.7519553 eV-Ang^6 + +# LJ params for methane and O from Table 1 +# Bhatia and Nicholson, J Phys Chem C, 2012, 116, 2344-2355. + +#q C = -0.66 +#Q H = 0.165 +#sigma C = 0.34 nm +#sigma H = 0.265 nm +#sigma O = 0.28 nm +#eps/kB C = 55.082 K = 0.004745993 eV +#eps/kB H = 7.905 K = 0.000681113 eV +#eps/kB O = 492.7 K = 0.0424522 eV + +# LJ params for silicon +#e-Journal of Surf Sci and Nanotech, Inui and Iwasaki, 15, 40-49 (2017) + +#sigma Si = 3.826 Ang +#eps Si = 17.4 meV = 0.0174 eV + +# C-H bond and methane angle params + +#OPLS C-H bond k = 29.40 ev/Ang^2 +#C-H bond r0 = 1.09 Angs +#methane angles = 109.5 degrees +#C-H angle k/kB = 2000 K/rad^2 + +# conversions + +#1 eV = 11606 K +#1 eV = 23.0609 kcal/mole +#1 kcal/mole = 503.2761 K +#1 kcal = 4.814 kJoule + +# ------------------------- + +units metal +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.zeolite + +group mm type 1 2 +group qm type 3 4 + +# pair style must define stand-alone short-range Coulombics +# arithmetic mixing + +pair_style hybrid/overlay buck 6.5 lj/cut 6.5 coul/cut 6.5 + +pair_coeff 1 1 buck 3150.462646 0.35032282 626.7519553 +pair_coeff 2 2 buck 659.595398 0.38609055 26.836679 +pair_coeff 1 2 buck 27029.419922 0.19385082 148.099091 +pair_coeff 1 2 buck 27029.419922 0.19385082 148.099091 +pair_coeff 1 3 lj/cut 0.009087 3.613 +pair_coeff 1 4 lj/cut 0.00344258 3.238 +pair_coeff 2 3 lj/cut 0.01419429 3.1 +pair_coeff 2 4 lj/cut 0.00537724 2.725 +pair_coeff 3 3 lj/cut 0.004746 3.4 +pair_coeff 4 4 lj/cut 0.00068111 2.65 +pair_coeff * * coul/cut + +bond_style harmonic +bond_coeff 1 29.40 1.09 + +angle_style harmonic +angle_coeff 1 0.172325 109.5 + +#velocity all create 300.0 458732 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +# dynamic or frozen zeolite + +fix 1 all nve +#fix 1 qm nve + +timestep 0.0001 + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + pe etotal press + +thermo 1 + +run 3 diff --git a/examples/QUANTUM/NWChem/in.zeolite.qmmm b/examples/QUANTUM/NWChem/in.zeolite.qmmm new file mode 100644 index 0000000000..53441c80ba --- /dev/null +++ b/examples/QUANTUM/NWChem/in.zeolite.qmmm @@ -0,0 +1,70 @@ +# QMMM for SiO2 zeolite with one methane molecule + +units metal +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.zeolite + +# MM atoms are Si,O +# QM atoms are C,H + +group mm type 1 2 +group qm type 3 4 + +# pair style must define stand-alone short-range Coulombics +# must specify mixing explicitly b/c hybrid/overlay +# MM Si,O = types 1,2 +# QM C,H = types 3,4 +# MM Si,O atoms do not LJ interact with each other (just via Buckingham) +# QM C,H atoms do not LJ interact with each other +# MM Si,O and QM C,H do LJ interact with each other + +pair_style hybrid/overlay buck 6.5 lj/cut 6.5 coul/cut 6.5 + +pair_coeff 1 1 buck 3150.462646 0.35032282 626.7519553 +pair_coeff 2 2 buck 659.595398 0.38609055 26.836679 +pair_coeff 1 2 buck 27029.419922 0.19385082 148.099091 + +pair_coeff 1 3 lj/cut 0.09087 3.613 +pair_coeff 1 4 lj/cut 0.0344258 3.238 +pair_coeff 2 3 lj/cut 0.1419429 3.1 +pair_coeff 2 4 lj/cut 0.035857762359063315 1.932779 + +pair_coeff 3 3 lj/cut 0.0 3.4 +pair_coeff 4 4 lj/cut 0.0 2.65 +pair_coeff * * coul/cut + +bond_style harmonic +bond_coeff 1 29.40 1.09 + +angle_style harmonic +angle_coeff 1 0.172325 109.5 + +# remove bonds/angles in QM methane molecule + +delete_bonds qm multi remove special + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 458732 + +# QMMM dynamics with small timestep +# dynamic or frozen zeolite + +#fix 1 all nve +fix 1 qm nve + +fix 2 qm mdi/qmmm potential elements Si O C H +fix_modify 2 energy yes + +timestep 0.0001 + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + f_2 pe etotal press +thermo 1 + +run 2 diff --git a/examples/QUANTUM/NWChem/in.zeolite.qmmm.plugin b/examples/QUANTUM/NWChem/in.zeolite.qmmm.plugin new file mode 100644 index 0000000000..6b6c6147ed --- /dev/null +++ b/examples/QUANTUM/NWChem/in.zeolite.qmmm.plugin @@ -0,0 +1,74 @@ +# QMMM for SiO2 zeolite with one methane molecule + +units metal +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.zeolite + +# MM atoms are Si,O +# QM atoms are C,H + +group mm type 1 2 +group qm type 3 4 + +# pair style must define stand-alone short-range Coulombics +# must specify mixing explicitly b/c hybrid/overlay +# MM Si,O = types 1,2 +# QM C,H = types 3,4 +# MM Si,O atoms do not LJ interact with each other (just via Buckingham) +# QM C,H atoms do not LJ interact with each other +# MM Si,O and QM C,H do LJ interact with each other + +pair_style hybrid/overlay buck 6.5 lj/cut 6.5 coul/cut 6.5 + +pair_coeff 1 1 buck 3150.462646 0.35032282 626.7519553 +pair_coeff 2 2 buck 659.595398 0.38609055 26.836679 +pair_coeff 1 2 buck 27029.419922 0.19385082 148.099091 + +pair_coeff 1 3 lj/cut 0.09087 3.613 +pair_coeff 1 4 lj/cut 0.0344258 3.238 +pair_coeff 2 3 lj/cut 0.1419429 3.1 +pair_coeff 2 4 lj/cut 0.035857762359063315 1.932779 # same as water + +pair_coeff 3 3 lj/cut 0.0 3.4 +pair_coeff 4 4 lj/cut 0.0 2.65 +pair_coeff * * coul/cut + +bond_style harmonic +bond_coeff 1 29.40 1.09 + +angle_style harmonic +angle_coeff 1 0.172325 109.5 + +# remove bonds/angles in QM methane molecule + +delete_bonds qm multi remove special + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 458732 + +# QMMM dynamics with small timestep +# dynamic or frozen zeolite + +#fix 1 all nve +fix 1 qm nve + +fix 2 qm mdi/qmmm potential elements Si O C H +fix_modify 2 energy yes + +timestep 0.0001 + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + f_2 pe etotal press +thermo 1 + +variable p equal extract_setting(world_size) + +mdi plugin nwchem_mdi mdi "-role ENGINE -name NWChem -method LINK" & + extra "template.methane.nw methane.nw log.zeolite.pwdft.qmmm.plugin.$p" & + command "run 2" diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.mpi.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.mpi.1 new file mode 100644 index 0000000000..fb8fbd6c12 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.mpi.1 @@ -0,0 +1,21 @@ +LAMMPS (8 Feb 2023) +# multiple W conformations with NWChem + +# configs that don't currently work well +# w.bcc_222 w.fcc_001 + +variable datafile index w.bcc w.diamond w.sc_001 +variable p equal extract_setting(world_size) + +mdi connect + +label loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.${datafile}.$p + log log.series.w.bcc.$p + log log.series.w.bcc.1 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.1 new file mode 100644 index 0000000000..73ee0e510e --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.1 @@ -0,0 +1,19 @@ +LAMMPS (8 Feb 2023) +# multiple W conformations with NWChem + +# configs that don't currently work well +# w.bcc_222 w.fcc_001 + +variable datafile index w.bcc w.diamond w.sc_001 +variable p equal extract_setting(world_size) + +label loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.plugin.${datafile}.$p + log log.series.plugin.w.bcc.$p + log log.series.plugin.w.bcc.1 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.bcc.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.bcc.1 new file mode 100644 index 0000000000..dd2dd9169a --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.bcc.1 @@ -0,0 +1,67 @@ + + read_data data.${datafile} + read_data data.w.bcc +Reading data file ... + orthogonal box = (0 0 0) to (3.1654062 3.1654062 3.1654062) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2 atoms + read_data CPU = 0.001 seconds + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.plugin.${datafile} id x y z fx fy fz + + mdi plugin nwchem_mdi mdi "-role ENGINE -name LATTE -method LINK" extra "template.w.nw w.nw log.series.pwdft.plugin.$p" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +Per MPI rank memory allocation (min/avg/max) = 2.301 | 2.301 | 2.301 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 -548.43494 0 +Loop time of 5.49e-07 on 1 procs for 0 steps with 2 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.49e-07 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 33 ave 33 max 33 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + clear + +next datafile + +jump SELF loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.plugin.${datafile}.$p + log log.series.plugin.w.diamond.$p + log log.series.plugin.w.diamond.1 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.diamond.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.diamond.1 new file mode 100644 index 0000000000..933039c140 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.diamond.1 @@ -0,0 +1,67 @@ + + read_data data.${datafile} + read_data data.w.diamond +Reading data file ... + orthogonal box = (0 0 0) to (2.8200564 2.8200564 3.988162) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4 atoms + read_data CPU = 0.000 seconds + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.plugin.${datafile} id x y z fx fy fz + + mdi plugin nwchem_mdi mdi "-role ENGINE -name LATTE -method LINK" extra "template.w.nw w.nw log.series.pwdft.plugin.$p" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +Per MPI rank memory allocation (min/avg/max) = 2.301 | 2.301 | 2.301 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 -984.24541 0 +Loop time of 5.41e-07 on 1 procs for 0 steps with 4 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.41e-07 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 55 ave 55 max 55 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + clear + +next datafile + +jump SELF loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.plugin.${datafile}.$p + log log.series.plugin.w.sc_001.$p + log log.series.plugin.w.sc_001.1 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.sc_001.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.sc_001.1 new file mode 100644 index 0000000000..461356c418 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.sc_001.1 @@ -0,0 +1,59 @@ + + read_data data.${datafile} + read_data data.w.sc_001 +Reading data file ... + orthogonal box = (0 0 0) to (2.5123846 2.5123846 50.099077) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 9 atoms + read_data CPU = 0.000 seconds + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.plugin.${datafile} id x y z fx fy fz + + mdi plugin nwchem_mdi mdi "-role ENGINE -name LATTE -method LINK" extra "template.w.nw w.nw log.series.pwdft.plugin.$p" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +Per MPI rank memory allocation (min/avg/max) = 2.302 | 2.302 | 2.302 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 -2524.2082 0 +Loop time of 5.82e-07 on 1 procs for 0 steps with 9 atoms + +171.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.82e-07 | | |100.00 + +Nlocal: 9 ave 9 max 9 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 27 ave 27 max 27 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + clear + +next datafile + +jump SELF loop +Total wall time: 0:00:21 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.pwdft.mpi.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.pwdft.mpi.1 new file mode 100644 index 0000000000..c7705f041b --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.pwdft.mpi.1 @@ -0,0 +1,2397 @@ + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 12:38:46 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + generating 1d pseudopotential file: ./W.psp + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 12 norm=12.2903 corrected norm=12 (error=0.290271) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.532 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 2 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.99088 2.99088 2.99088 ) - atomic mass = 183.951 + G.C. ( 1.49544 1.49544 1.49544 ) + C.O.M. ( 1.49544 1.49544 1.49544 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 6 ( 6 per task) down = 6 ( 6 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.982 0.000 0.000 > + a2 = < 0.000 5.982 0.000 > + a3 = < 0.000 0.000 5.982 > + reciprocal: b1 = < 1.050 0.000 0.000 > + b2 = < 0.000 1.050 0.000 > + b3 = < 0.000 0.000 1.050 > + lattice: a = 5.982 b = 5.982 c = 5.982 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 10 x 10 x 10 ( 171 waves 171 per task) + wavefnc cutoff = 5.000 fft = 10 x 10 x 10 ( 62 waves 62 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 10 x 10 x 10 ( 171 waves 171 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 12:38:47 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.674215046115e+01 -8.251196e-02 9.196301e-04 + 20 -1.749771236403e+01 -1.002147e-01 1.472766e-03 + 30 -1.823150320727e+01 -3.534576e-02 3.524284e-04 + 40 -1.846047982908e+01 -2.204551e-02 2.446432e-04 + 50 -1.868365376681e+01 -1.854154e-02 2.029002e-04 + 60 -1.881117950998e+01 -4.287319e-04 1.464725e-05 + 70 -1.881133499557e+01 -6.036766e-08 1.955112e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 12:38:47 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + + total energy : -1.8811334996e+01 ( -9.40567e+00 /ion) + total orbital energy: 6.3205159164e+00 ( 1.05342e+00 /electron) + hartree energy : 1.5018043194e-01 ( 2.50301e-02 /electron) + exc-corr energy : -9.2446725740e+00 ( -1.54078e+00 /electron) + ion-ion energy : -2.1902017722e+01 ( -1.09510e+01 /ion) + + kinetic (planewave) : 1.2028654702e+01 ( 2.00478e+00 /electron) + V_local (planewave) : 9.8433605672e+00 ( 1.64056e+00 /electron) + V_nl (planewave) : -9.6868404003e+00 ( -1.61447e+00 /electron) + V_Coul (planewave) : 3.0036086388e-01 ( 5.00601e-02 /electron) + V_xc (planewave) : -6.1650198159e+00 ( -1.02750e+00 /electron) + Viral Coefficient : -4.7454506982e-01 + + orbital energy: + 6.7570236e-01 ( 18.387eV) + 6.7570093e-01 ( 18.387eV) + 6.7569918e-01 ( 18.387eV) + 4.5449701e-01 ( 12.368eV) + 4.5449681e-01 ( 12.368eV) + 2.2416167e-01 ( 6.100eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 0.0000 ) +spin down = ( 0.0000 -0.0000 0.0000 ) + total = ( 0.0000 -0.0000 0.0000 ) +ionic = ( 1.4954 1.4954 1.4954 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 17.9450 17.9453 17.9452 ) au +|mu| = 31.0820 au ( 78.9979 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.220e-01 + main loop : 1.088e-01 + epilogue : 1.590e-04 + total : 5.309e-01 + cputime/step: 3.871e-04 ( 281 evaluations, 69 linesearches) + + Time spent doing total step percent + total time 5.326872e-01 1.895684e-03 100.00% + total FFT time 4.430269e-02 1.576608e-04 8.32% + lagrange multipliers 2.533000e-04 9.014235e-07 0.05% + local potentials 3.347000e-06 1.191103e-08 0.00% + non-local potentials 1.635984e-03 5.822007e-06 0.31% + ffm_dgemm 5.309390e-04 1.889463e-06 0.10% + fmf_dgemm 7.341450e-04 2.612616e-06 0.14% + m_diagonalize 2.439160e-04 8.680285e-07 0.05% + mmm_multiply 4.611300e-05 1.641032e-07 0.01% + SCVtrans 5.179300e-05 1.843167e-07 0.01% + + >>> job completed at Wed Mar 22 12:38:47 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 12:38:47 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.536 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 2 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.99088 2.99088 2.99088 ) - atomic mass = 183.951 + G.C. ( 1.49544 1.49544 1.49544 ) + C.O.M. ( 1.49544 1.49544 1.49544 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 6 ( 6 per task) down = 6 ( 6 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.982 0.000 0.000 > + a2 = < 0.000 5.982 0.000 > + a3 = < 0.000 0.000 5.982 > + reciprocal: b1 = < 1.050 0.000 0.000 > + b2 = < 0.000 1.050 0.000 > + b3 = < 0.000 0.000 1.050 > + lattice: a = 5.982 b = 5.982 c = 5.982 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 14 x 14 x 14 ( 463 waves 463 per task) + wavefnc cutoff = 10.000 fft = 14 x 14 x 14 ( 171 waves 171 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 14 x 14 x 14 ( 463 waves 463 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 12:38:47 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -2.015461227870e+01 -1.152391e-06 1.541098e-08 + 20 -2.015461250697e+01 -6.884596e-08 1.359336e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 12:38:47 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + + total energy : -2.0154612507e+01 ( -1.00773e+01 /ion) + total orbital energy: 5.1934744194e+00 ( 8.65579e-01 /electron) + hartree energy : 2.9548501467e-01 ( 4.92475e-02 /electron) + exc-corr energy : -9.4995084169e+00 ( -1.58325e+00 /electron) + ion-ion energy : -2.1902017722e+01 ( -1.09510e+01 /ion) + + kinetic (planewave) : 1.4375731298e+01 ( 2.39596e+00 /electron) + V_local (planewave) : 1.1537789121e+01 ( 1.92296e+00 /electron) + V_nl (planewave) : -1.4962091802e+01 ( -2.49368e+00 /electron) + V_Coul (planewave) : 5.9097002933e-01 ( 9.84950e-02 /electron) + V_xc (planewave) : -6.3489242272e+00 ( -1.05815e+00 /electron) + Viral Coefficient : -6.3873320169e-01 + + orbital energy: + 5.4868319e-01 ( 14.931eV) + 5.4868125e-01 ( 14.930eV) + 5.4867927e-01 ( 14.930eV) + 3.7006985e-01 ( 10.070eV) + 3.7006983e-01 ( 10.070eV) + 2.1055382e-01 ( 5.730eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 0.0000 ) +spin down = ( 0.0000 -0.0000 0.0000 ) + total = ( 0.0000 -0.0000 0.0000 ) +ionic = ( 1.4954 1.4954 1.4954 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 17.9452 17.9453 17.9453 ) au +|mu| = 31.0821 au ( 78.9982 Debye ) + + + Ion Forces (au): + 1 W ( 0.00000 -0.00000 0.00000 ) + 2 W ( 0.00000 -0.00000 0.00000 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.545e-02 + main loop : 6.420e-02 + epilogue : 7.310e-04 + total : 1.004e-01 + cputime/step: 1.211e-03 ( 53 evaluations, 12 linesearches) + + Time spent doing total step percent + total time 6.333207e-01 1.194945e-02 100.00% + total FFT time 8.407158e-02 1.586256e-03 13.27% + lagrange multipliers 3.533010e-04 6.666057e-06 0.06% + local potentials 1.259700e-05 2.376792e-07 0.00% + non-local potentials 2.644675e-03 4.989953e-05 0.42% + ffm_dgemm 7.637930e-04 1.441119e-05 0.12% + fmf_dgemm 1.099083e-03 2.073742e-05 0.17% + m_diagonalize 3.051740e-04 5.758000e-06 0.05% + mmm_multiply 5.490900e-05 1.036019e-06 0.01% + SCVtrans 6.234800e-05 1.176377e-06 0.01% + + >>> job completed at Wed Mar 22 12:38:47 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 12:38:47 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 24 norm=24.6349 corrected norm=24 (error=0.634911) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.591 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 4 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.66457 0.00000 1.88413 ) - atomic mass = 183.951 + 3 W ( 2.66457 2.66457 3.76827 ) - atomic mass = 183.951 + 4 W ( 0.00000 2.66457 5.65240 ) - atomic mass = 183.951 + G.C. ( 1.33228 1.33228 2.82620 ) + C.O.M. ( 1.33228 1.33228 2.82620 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 12 ( 12 per task) down = 12 ( 12 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.329 0.000 0.000 > + a2 = < 0.000 5.329 0.000 > + a3 = < 0.000 0.000 7.537 > + reciprocal: b1 = < 1.179 0.000 0.000 > + b2 = < 0.000 1.179 0.000 > + b3 = < 0.000 0.000 0.834 > + lattice: a = 5.329 b = 5.329 c = 7.537 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 10 x 10 x 12 ( 160 waves 160 per task) + wavefnc cutoff = 5.000 fft = 10 x 10 x 12 ( 62 waves 62 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 10 x 10 x 12 ( 160 waves 160 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.68382487 (alpha = 2.71431215 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 12:38:47 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -6.055830132329e+00 -3.950403e-02 1.828100e-06 + 20 -6.385809714715e+00 -3.894785e-02 1.758309e-06 + 30 -6.711168070530e+00 -3.840461e-02 1.691928e-06 + 40 -7.032007984384e+00 -3.787299e-02 1.628803e-06 + 50 -7.348421375629e+00 -3.735174e-02 1.568781e-06 + 60 -7.660489824954e+00 -3.683964e-02 1.511713e-06 + 70 -7.968285124894e+00 -3.633557e-02 1.457453e-06 + 80 -8.271869852255e+00 -3.583846e-02 1.405859e-06 + 90 -8.571297960274e+00 -3.534732e-02 1.356792e-06 + 100 -8.866615388055e+00 -3.486124e-02 1.310118e-06 + 110 -9.157860684583e+00 -3.437936e-02 1.265708e-06 + 120 -9.445065644289e+00 -3.390092e-02 1.223435e-06 + 130 -9.728255950944e+00 -3.342523e-02 1.183180e-06 + 140 -1.000745182635e+01 -3.295167e-02 1.144828e-06 + 150 -1.028266868013e+01 -3.247971e-02 1.108268e-06 + 160 -1.055391775670e+01 -3.200889e-02 1.073396e-06 + 170 -1.082120677550e+01 -3.153881e-02 1.040111e-06 + 180 -1.108454056030e+01 -3.106918e-02 1.008319e-06 + 190 -1.134392165365e+01 -3.059975e-02 9.779312e-07 + 200 -1.159935091250e+01 -3.013035e-02 9.488616e-07 + 210 -1.185082808097e+01 -2.966088e-02 9.210311e-07 + 220 -2.307658315652e+01 -2.660051e+00 3.534559e-02 + 230 -3.129825644760e+01 -8.384921e-02 8.831546e-04 + 240 -3.157478329913e+01 -8.501628e-03 7.365980e-05 + 250 -3.162757137408e+01 -3.007578e-03 8.118567e-04 + 260 -3.166852145652e+01 -6.760182e-03 2.472568e-03 + 270 -3.176521423332e+01 -6.489845e-03 3.635301e-04 + 280 -3.179220352327e+01 -2.631131e-05 6.062148e-07 + 290 -3.179228652997e+01 -8.831259e-07 3.208422e-08 + 300 -3.179228729957e+01 -5.132388e-08 1.166168e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 12:38:49 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 12.00000 down= 12.00000 (real space) + + + total energy : -3.1792287300e+01 ( -7.94807e+00 /ion) + total orbital energy: 2.6841552423e+01 ( 2.23680e+00 /electron) + hartree energy : 8.0875740830e-01 ( 6.73965e-02 /electron) + exc-corr energy : -2.2041168198e+01 ( -1.83676e+00 /electron) + ion-ion energy : -5.1462581522e+01 ( -1.28656e+01 /ion) + + kinetic (planewave) : 3.6677604642e+01 ( 3.05647e+00 /electron) + V_local (planewave) : 3.8319838624e+01 ( 3.19332e+00 /electron) + V_nl (planewave) : -3.4094738254e+01 ( -2.84123e+00 /electron) + V_Coul (planewave) : 1.6175148166e+00 ( 1.34793e-01 /electron) + V_xc (planewave) : -1.5678667407e+01 ( -1.30656e+00 /electron) + Viral Coefficient : -2.6817597046e-01 + + orbital energy: + 1.4446153e+00 ( 39.310eV) + 1.4446141e+00 ( 39.310eV) + 1.2075227e+00 ( 32.859eV) + 1.2075208e+00 ( 32.859eV) + 1.2040031e+00 ( 32.763eV) + 1.1965068e+00 ( 32.559eV) + 1.1964933e+00 ( 32.558eV) + 1.0077700e+00 ( 27.423eV) + 9.8716725e-01 ( 26.862eV) + 8.7232872e-01 ( 23.737eV) + 8.7232366e-01 ( 23.737eV) + 7.7991047e-01 ( 21.223eV) + +== Center of Charge == + +spin up = ( -0.0000 0.0000 0.0000 ) +spin down = ( -0.0000 0.0000 0.0000 ) + total = ( -0.0000 0.0000 0.0000 ) +ionic = ( 1.3323 1.3323 2.8262 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 31.9749 31.9747 67.8288 ) au +|mu| = 81.5200 au ( 207.1913 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.290e-02 + main loop : 2.339e+00 + epilogue : 2.700e-04 + total : 2.372e+00 + cputime/step: 1.454e-03 ( 1609 evaluations, 294 linesearches) + + Time spent doing total step percent + total time 3.007315e+00 1.869059e-03 100.00% + total FFT time 7.064330e-01 4.390509e-04 23.49% + lagrange multipliers 6.188984e-03 3.846479e-06 0.21% + local potentials 1.690400e-05 1.050590e-08 0.00% + non-local potentials 4.272599e-02 2.655438e-05 1.42% + ffm_dgemm 1.453702e-02 9.034820e-06 0.48% + fmf_dgemm 2.303273e-02 1.431493e-05 0.77% + m_diagonalize 5.477974e-03 3.404583e-06 0.18% + mmm_multiply 1.458873e-03 9.066955e-07 0.05% + SCVtrans 8.520560e-04 5.295562e-07 0.03% + + >>> job completed at Wed Mar 22 12:38:49 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 12:38:49 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + converting .... psi:7 spin:1 + converting .... psi:8 spin:1 + converting .... psi:9 spin:1 + converting .... psi:10 spin:1 + converting .... psi:11 spin:1 + converting .... psi:12 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.595 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 4 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.66457 0.00000 1.88413 ) - atomic mass = 183.951 + 3 W ( 2.66457 2.66457 3.76827 ) - atomic mass = 183.951 + 4 W ( 0.00000 2.66457 5.65240 ) - atomic mass = 183.951 + G.C. ( 1.33228 1.33228 2.82620 ) + C.O.M. ( 1.33228 1.33228 2.82620 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 12 ( 12 per task) down = 12 ( 12 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.329 0.000 0.000 > + a2 = < 0.000 5.329 0.000 > + a3 = < 0.000 0.000 7.537 > + reciprocal: b1 = < 1.179 0.000 0.000 > + b2 = < 0.000 1.179 0.000 > + b3 = < 0.000 0.000 0.834 > + lattice: a = 5.329 b = 5.329 c = 7.537 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 12 x 12 x 16 ( 460 waves 460 per task) + wavefnc cutoff = 10.000 fft = 12 x 12 x 16 ( 160 waves 160 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 12 x 12 x 16 ( 460 waves 460 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.68382487 (alpha = 2.71431215 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 12:38:49 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -3.617033061710e+01 -3.447767e-05 2.051315e-07 + 20 -3.617035193509e+01 -9.144932e-08 2.233123e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 12:38:49 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 12.00000 down= 12.00000 (real space) + + + total energy : -3.6170351935e+01 ( -9.04259e+00 /ion) + total orbital energy: 2.3048851372e+01 ( 1.92074e+00 /electron) + hartree energy : 1.2466960309e+00 ( 1.03891e-01 /electron) + exc-corr energy : -2.2474177760e+01 ( -1.87285e+00 /electron) + ion-ion energy : -5.1462581522e+01 ( -1.28656e+01 /ion) + + kinetic (planewave) : 4.2172537419e+01 ( 3.51438e+00 /electron) + V_local (planewave) : 4.2389901334e+01 ( 3.53249e+00 /electron) + V_nl (planewave) : -4.8042727436e+01 ( -4.00356e+00 /electron) + V_Coul (planewave) : 2.4933920618e+00 ( 2.07783e-01 /electron) + V_xc (planewave) : -1.5964252007e+01 ( -1.33035e+00 /electron) + Viral Coefficient : -4.5346301687e-01 + + orbital energy: + 1.2694201e+00 ( 34.543eV) + 1.2694200e+00 ( 34.543eV) + 1.0542936e+00 ( 28.689eV) + 1.0542930e+00 ( 28.689eV) + 1.0521347e+00 ( 28.630eV) + 1.0163764e+00 ( 27.657eV) + 1.0163729e+00 ( 27.657eV) + 8.0982926e-01 ( 22.037eV) + 7.9408393e-01 ( 21.608eV) + 7.3283710e-01 ( 19.942eV) + 7.2768246e-01 ( 19.801eV) + 7.2768240e-01 ( 19.801eV) + +== Center of Charge == + +spin up = ( -0.0000 0.0000 -0.0000 ) +spin down = ( -0.0000 0.0000 -0.0000 ) + total = ( -0.0000 0.0000 -0.0000 ) +ionic = ( 1.3323 1.3323 2.8262 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 31.9748 31.9748 67.8288 ) au +|mu| = 81.5201 au ( 207.1914 Debye ) + + + Ion Forces (au): + 1 W ( -0.00006 0.00001 0.00000 ) + 2 W ( -0.00006 0.00001 -0.00000 ) + 3 W ( 0.00005 -0.00001 0.00000 ) + 4 W ( 0.00006 -0.00001 -0.00000 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.698e-02 + main loop : 1.063e-01 + epilogue : 1.782e-03 + total : 1.551e-01 + cputime/step: 1.611e-03 ( 66 evaluations, 16 linesearches) + + Time spent doing total step percent + total time 3.162662e+00 4.791912e-02 100.00% + total FFT time 7.429673e-01 1.125708e-02 23.49% + lagrange multipliers 6.602280e-03 1.000345e-04 0.21% + local potentials 3.458900e-05 5.240758e-07 0.00% + non-local potentials 4.642936e-02 7.034751e-04 1.47% + ffm_dgemm 1.572267e-02 2.382223e-04 0.50% + fmf_dgemm 2.503290e-02 3.792864e-04 0.79% + m_diagonalize 5.753158e-03 8.716906e-05 0.18% + mmm_multiply 1.507230e-03 2.283682e-05 0.05% + SCVtrans 8.849210e-04 1.340789e-05 0.03% + + >>> job completed at Wed Mar 22 12:38:49 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 12:38:49 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 54 norm=55.9896 corrected norm=54 (error=1.98964) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.774 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 9 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 28.34589 ) - atomic mass = 183.951 + 2 W ( 0.00000 0.00000 33.09361 ) - atomic mass = 183.951 + 3 W ( 0.00000 0.00000 37.84133 ) - atomic mass = 183.951 + 4 W ( 0.00000 0.00000 42.58905 ) - atomic mass = 183.951 + 5 W ( 0.00000 0.00000 47.33676 ) - atomic mass = 183.951 + 6 W ( 0.00000 0.00000 52.08448 ) - atomic mass = 183.951 + 7 W ( 0.00000 0.00000 56.83220 ) - atomic mass = 183.951 + 8 W ( 0.00000 0.00000 61.57992 ) - atomic mass = 183.951 + 9 W ( 0.00000 0.00000 66.32764 ) - atomic mass = 183.951 + G.C. ( 0.00000 0.00000 47.33676 ) + C.O.M. ( 0.00000 0.00000 47.33676 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 27 ( 27 per task) down = 27 ( 27 per task) + + supercell: + volume = 2134.02 + lattice: a1 = < 4.748 0.000 0.000 > + a2 = < 0.000 4.748 0.000 > + a3 = < 0.000 0.000 94.674 > + reciprocal: b1 = < 1.323 0.000 0.000 > + b2 = < 0.000 1.323 0.000 > + b3 = < 0.000 0.000 0.066 > + lattice: a = 4.748 b = 4.748 c = 94.674 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 8 x 8 x 140 ( 1654 waves 1654 per task) + wavefnc cutoff = 5.000 fft = 8 x 8 x 140 ( 614 waves 614 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 8 x 8 x 140 ( 1654 waves 1654 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz =-28.56716969 (alpha =-46.05004769 rs = 7.98674752) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 12:38:50 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.537543929874e+01 -2.016560e+00 3.077105e-03 + 20 -3.254785807349e+01 -1.663493e+00 2.853796e-03 + 30 -4.810772454500e+01 -1.411329e+00 2.524724e-03 + 40 -5.924331815603e+01 -8.722325e-01 1.601473e-03 + 50 -6.598737094914e+01 -5.386274e-01 1.018644e-03 + 60 -7.047458695974e+01 -3.842901e-01 7.275415e-04 + 70 -7.391410353045e+01 -3.094978e-01 5.927380e-04 + 80 -7.675659679950e+01 -2.575519e-01 5.074834e-04 + 90 -7.908051946463e+01 -2.066346e-01 4.202545e-04 + 100 -8.091371386799e+01 -1.620794e-01 3.417256e-04 + 110 -8.236293503847e+01 -1.299053e-01 2.852820e-04 + 120 -8.354092927149e+01 -1.068684e-01 2.434477e-04 + 130 -8.451154165098e+01 -8.805956e-02 2.067634e-04 + 140 -8.530664269190e+01 -7.198981e-02 1.738582e-04 + 150 -8.596030731896e+01 -5.983311e-02 1.488597e-04 + 160 -8.651711846167e+01 -5.225598e-02 1.343065e-04 + 170 -8.701856676886e+01 -4.832242e-02 1.282183e-04 + 180 -8.748424331332e+01 -4.442332e-02 1.222405e-04 + 190 -8.787610642248e+01 -3.338040e-02 9.947921e-05 + 200 -8.811847068979e+01 -1.693656e-02 5.903923e-05 + 210 -8.830054273921e+01 -3.581922e-03 6.916884e-05 + 220 -8.831280544154e+01 -5.396840e-05 7.863732e-07 + 230 -8.831301827046e+01 -3.445163e-06 4.311563e-08 + 240 -8.831302766242e+01 -1.599960e-07 7.829532e-10 + 250 -8.831302775935e+01 -9.692576e-08 4.617615e-10 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 12:38:59 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 27.00000 down= 27.00000 (real space) + + + total energy : -8.8313027759e+01 ( -9.81256e+00 /ion) + total orbital energy: -5.1543739929e+00 ( -1.90903e-01 /electron) + hartree energy : 1.9217358728e+03 ( 7.11754e+01 /electron) + exc-corr energy : -4.2845603491e+01 ( -1.58687e+00 /electron) + ion-ion energy : 1.8531858410e+03 ( 2.05910e+02 /ion) + + kinetic (planewave) : 4.3121050224e+01 ( 1.59708e+00 /electron) + V_local (planewave) : -3.8291999293e+03 ( -1.41822e+02 /electron) + V_nl (planewave) : -3.4310258960e+01 ( -1.27075e+00 /electron) + V_Coul (planewave) : 3.8434717456e+03 ( 1.42351e+02 /electron) + V_xc (planewave) : -2.8236981532e+01 ( -1.04581e+00 /electron) + Viral Coefficient : -1.1195326637e+00 + + orbital energy: + 1.2651002e-01 ( 3.443eV) + 1.8839147e-02 ( 0.513eV) + 1.5118032e-02 ( 0.411eV) + -2.7745187e-03 ( -0.075eV) + -4.3030191e-03 ( -0.117eV) + -4.6545708e-03 ( -0.127eV) + -1.4954346e-02 ( -0.407eV) + -1.6336988e-02 ( -0.445eV) + -2.5371336e-02 ( -0.690eV) + -3.3327415e-02 ( -0.907eV) + -3.4658629e-02 ( -0.943eV) + -4.4732074e-02 ( -1.217eV) + -5.0668501e-02 ( -1.379eV) + -5.6656231e-02 ( -1.542eV) + -5.6949941e-02 ( -1.550eV) + -6.8047676e-02 ( -1.852eV) + -9.2316879e-02 ( -2.512eV) + -9.7184443e-02 ( -2.645eV) + -1.2662593e-01 ( -3.446eV) + -1.4011181e-01 ( -3.813eV) + -1.7225396e-01 ( -4.687eV) + -2.0713982e-01 ( -5.637eV) + -2.4175322e-01 ( -6.578eV) + -2.7471999e-01 ( -7.476eV) + -3.0358991e-01 ( -8.261eV) + -3.2631421e-01 ( -8.880eV) + -3.4220877e-01 ( -9.312eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 -0.0000 ) +spin down = ( 0.0000 -0.0000 -0.0000 ) + total = ( 0.0000 -0.0000 -0.0000 ) +ionic = ( 0.0000 0.0000 47.3368 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0001 0.0000 2556.1878 ) au +|mu| = 2556.1878 au ( 6496.8070 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.712e-01 + main loop : 9.266e+00 + epilogue : 2.242e-03 + total : 9.639e+00 + cputime/step: 9.542e-03 ( 971 evaluations, 241 linesearches) + + Time spent doing total step percent + total time 1.280374e+01 1.318614e-02 100.00% + total FFT time 5.641512e+00 5.810003e-03 44.06% + lagrange multipliers 1.029000e-01 1.059732e-04 0.80% + local potentials 1.287240e-04 1.325685e-07 0.00% + non-local potentials 9.192912e-01 9.467468e-04 7.18% + ffm_dgemm 3.260871e-01 3.358261e-04 2.55% + fmf_dgemm 6.958791e-01 7.166623e-04 5.43% + m_diagonalize 2.143142e-02 2.207150e-05 0.17% + mmm_multiply 6.996908e-03 7.205878e-06 0.05% + SCVtrans 2.344807e-03 2.414837e-06 0.02% + + >>> job completed at Wed Mar 22 12:38:59 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 12:38:59 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + converting .... psi:7 spin:1 + converting .... psi:8 spin:1 + converting .... psi:9 spin:1 + converting .... psi:10 spin:1 + converting .... psi:11 spin:1 + converting .... psi:12 spin:1 + converting .... psi:13 spin:1 + converting .... psi:14 spin:1 + converting .... psi:15 spin:1 + converting .... psi:16 spin:1 + converting .... psi:17 spin:1 + converting .... psi:18 spin:1 + converting .... psi:19 spin:1 + converting .... psi:20 spin:1 + converting .... psi:21 spin:1 + converting .... psi:22 spin:1 + converting .... psi:23 spin:1 + converting .... psi:24 spin:1 + converting .... psi:25 spin:1 + converting .... psi:26 spin:1 + converting .... psi:27 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.778 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 9 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 28.34589 ) - atomic mass = 183.951 + 2 W ( 0.00000 0.00000 33.09361 ) - atomic mass = 183.951 + 3 W ( 0.00000 0.00000 37.84133 ) - atomic mass = 183.951 + 4 W ( 0.00000 0.00000 42.58905 ) - atomic mass = 183.951 + 5 W ( 0.00000 0.00000 47.33677 ) - atomic mass = 183.951 + 6 W ( 0.00000 0.00000 52.08449 ) - atomic mass = 183.951 + 7 W ( 0.00000 0.00000 56.83220 ) - atomic mass = 183.951 + 8 W ( 0.00000 0.00000 61.57992 ) - atomic mass = 183.951 + 9 W ( 0.00000 0.00000 66.32764 ) - atomic mass = 183.951 + G.C. ( 0.00000 0.00000 47.33677 ) + C.O.M. ( 0.00000 0.00000 47.33677 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 27 ( 27 per task) down = 27 ( 27 per task) + + supercell: + volume = 2134.02 + lattice: a1 = < 4.748 0.000 0.000 > + a2 = < 0.000 4.748 0.000 > + a3 = < 0.000 0.000 94.674 > + reciprocal: b1 = < 1.323 0.000 0.000 > + b2 = < 0.000 1.323 0.000 > + b3 = < 0.000 0.000 0.066 > + lattice: a = 4.748 b = 4.748 c = 94.674 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 12 x 12 x 192 ( 4574 waves 4574 per task) + wavefnc cutoff = 10.000 fft = 12 x 12 x 192 ( 1654 waves 1654 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 12 x 12 x 192 ( 4574 waves 4574 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz =-28.56716969 (alpha =-46.05004769 rs = 7.98674752) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 12:39:00 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -9.275052119381e+01 -2.122242e-03 2.935377e-05 + 20 -9.275868040192e+01 -9.515326e-05 2.529918e-06 + 30 -9.275878712055e+01 -1.142202e-06 1.213725e-08 + 40 -9.275883858492e+01 -3.931136e-05 2.900787e-06 + 50 -9.275989368099e+01 -1.676866e-04 3.620223e-06 + 60 -9.276172965263e+01 -1.366180e-04 1.437493e-06 + 70 -9.276242641237e+01 -4.950588e-05 9.514774e-07 + 80 -9.276275885983e+01 -2.351096e-05 4.450692e-07 + 90 -9.276288269800e+01 -6.609562e-06 1.250224e-07 + 100 -9.276292451479e+01 -2.485196e-06 4.417831e-08 + 110 -9.276293769116e+01 -6.446969e-07 1.169540e-08 + 120 -9.276294176248e+01 -2.348768e-07 4.151375e-09 + 130 -9.276294233017e+01 -9.807081e-08 1.296479e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 12:39:11 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 27.00000 down= 27.00000 (real space) + + + total energy : -9.2762942330e+01 ( -1.03070e+01 /ion) + total orbital energy: -5.0623378840e+00 ( -1.87494e-01 /electron) + hartree energy : 1.9260817620e+03 ( 7.13364e+01 /electron) + exc-corr energy : -4.3777835977e+01 ( -1.62140e+00 /electron) + ion-ion energy : 1.8531856136e+03 ( 2.05910e+02 /ion) + + kinetic (planewave) : 5.2807679120e+01 ( 1.95584e+00 /electron) + V_local (planewave) : -3.8274779701e+03 ( -1.41758e+02 /electron) + V_nl (planewave) : -5.3582190935e+01 ( -1.98453e+00 /electron) + V_Coul (planewave) : 3.8521635239e+03 ( 1.42673e+02 /electron) + V_xc (planewave) : -2.8973379949e+01 ( -1.07309e+00 /electron) + Viral Coefficient : -1.0958636692e+00 + + orbital energy: + 1.0091573e-01 ( 2.746eV) + 4.2336667e-02 ( 1.152eV) + 2.1250054e-02 ( 0.578eV) + -4.9936494e-03 ( -0.136eV) + -3.0518213e-02 ( -0.830eV) + -3.4502515e-02 ( -0.939eV) + -4.1369266e-02 ( -1.126eV) + -5.3099040e-02 ( -1.445eV) + -5.7197969e-02 ( -1.556eV) + -5.8820459e-02 ( -1.601eV) + -6.6577151e-02 ( -1.812eV) + -6.8252501e-02 ( -1.857eV) + -7.4315282e-02 ( -2.022eV) + -9.2483451e-02 ( -2.517eV) + -9.7091101e-02 ( -2.642eV) + -9.8701112e-02 ( -2.686eV) + -9.9172297e-02 ( -2.699eV) + -1.1503130e-01 ( -3.130eV) + -1.2350704e-01 ( -3.361eV) + -1.2461151e-01 ( -3.391eV) + -1.3767779e-01 ( -3.746eV) + -1.5539558e-01 ( -4.229eV) + -1.8177422e-01 ( -4.946eV) + -2.1054366e-01 ( -5.729eV) + -2.3653121e-01 ( -6.436eV) + -2.6484631e-01 ( -7.207eV) + -2.6865877e-01 ( -7.311eV) + +== Center of Charge == + +spin up = ( 0.0037 0.0007 0.0001 ) +spin down = ( 0.0037 0.0007 0.0001 ) + total = ( 0.0037 0.0007 0.0001 ) +ionic = ( 0.0000 0.0000 47.3368 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.2017 -0.0359 2556.1810 ) au +|mu| = 2556.1810 au ( 6496.7896 Debye ) + + + Ion Forces (au): + 1 W ( -0.00665 -0.00100 -0.21569 ) + 2 W ( 0.00352 0.00053 -0.00769 ) + 3 W ( 0.00252 0.00038 -0.00345 ) + 4 W ( 0.00056 0.00009 0.00018 ) + 5 W ( 0.00014 0.00003 -0.00010 ) + 6 W ( 0.00056 0.00011 -0.00037 ) + 7 W ( 0.00249 0.00051 0.00324 ) + 8 W ( 0.00347 0.00072 0.00752 ) + 9 W ( -0.00655 -0.00135 0.21561 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 5.431e-01 + main loop : 1.167e+01 + epilogue : 2.666e-02 + total : 1.224e+01 + cputime/step: 2.658e-02 ( 439 evaluations, 124 linesearches) + + Time spent doing total step percent + total time 2.511120e+01 5.720091e-02 100.00% + total FFT time 1.195307e+01 2.722795e-02 47.60% + lagrange multipliers 1.578137e-01 3.594845e-04 0.63% + local potentials 5.548580e-04 1.263913e-06 0.00% + non-local potentials 2.142632e+00 4.880710e-03 8.53% + ffm_dgemm 7.997696e-01 1.821799e-03 3.18% + fmf_dgemm 1.656305e+00 3.772905e-03 6.60% + m_diagonalize 3.045132e-02 6.936519e-05 0.12% + mmm_multiply 9.809945e-03 2.234612e-05 0.04% + SCVtrans 3.383629e-03 7.707583e-06 0.01% + + >>> job completed at Wed Mar 22 12:39:11 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:17:04 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 12 norm=12.2903 corrected norm=12 (error=0.290271) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.532 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 2 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.99088 2.99088 2.99088 ) - atomic mass = 183.951 + G.C. ( 1.49544 1.49544 1.49544 ) + C.O.M. ( 1.49544 1.49544 1.49544 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 6 ( 6 per task) down = 6 ( 6 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.982 0.000 0.000 > + a2 = < 0.000 5.982 0.000 > + a3 = < 0.000 0.000 5.982 > + reciprocal: b1 = < 1.050 0.000 0.000 > + b2 = < 0.000 1.050 0.000 > + b3 = < 0.000 0.000 1.050 > + lattice: a = 5.982 b = 5.982 c = 5.982 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 10 x 10 x 10 ( 171 waves 171 per task) + wavefnc cutoff = 5.000 fft = 10 x 10 x 10 ( 62 waves 62 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 10 x 10 x 10 ( 171 waves 171 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:17:04 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.674215046115e+01 -8.251196e-02 9.196301e-04 + 20 -1.749771236403e+01 -1.002147e-01 1.472766e-03 + 30 -1.823150320727e+01 -3.534576e-02 3.524284e-04 + 40 -1.846047982908e+01 -2.204551e-02 2.446432e-04 + 50 -1.868365376681e+01 -1.854154e-02 2.029002e-04 + 60 -1.881117950998e+01 -4.287319e-04 1.464725e-05 + 70 -1.881133499557e+01 -6.036766e-08 1.955112e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:17:04 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + + total energy : -1.8811334996e+01 ( -9.40567e+00 /ion) + total orbital energy: 6.3205159164e+00 ( 1.05342e+00 /electron) + hartree energy : 1.5018043194e-01 ( 2.50301e-02 /electron) + exc-corr energy : -9.2446725740e+00 ( -1.54078e+00 /electron) + ion-ion energy : -2.1902017722e+01 ( -1.09510e+01 /ion) + + kinetic (planewave) : 1.2028654702e+01 ( 2.00478e+00 /electron) + V_local (planewave) : 9.8433605672e+00 ( 1.64056e+00 /electron) + V_nl (planewave) : -9.6868404003e+00 ( -1.61447e+00 /electron) + V_Coul (planewave) : 3.0036086388e-01 ( 5.00601e-02 /electron) + V_xc (planewave) : -6.1650198159e+00 ( -1.02750e+00 /electron) + Viral Coefficient : -4.7454506982e-01 + + orbital energy: + 6.7570236e-01 ( 18.387eV) + 6.7570093e-01 ( 18.387eV) + 6.7569918e-01 ( 18.387eV) + 4.5449701e-01 ( 12.368eV) + 4.5449681e-01 ( 12.368eV) + 2.2416167e-01 ( 6.100eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 0.0000 ) +spin down = ( 0.0000 -0.0000 0.0000 ) + total = ( 0.0000 -0.0000 0.0000 ) +ionic = ( 1.4954 1.4954 1.4954 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 17.9450 17.9453 17.9452 ) au +|mu| = 31.0820 au ( 78.9979 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.496e-02 + main loop : 1.043e-01 + epilogue : 2.530e-04 + total : 1.295e-01 + cputime/step: 3.712e-04 ( 281 evaluations, 69 linesearches) + + Time spent doing total step percent + total time 1.312236e-01 4.669878e-04 100.00% + total FFT time 4.236834e-02 1.507770e-04 32.29% + lagrange multipliers 2.336690e-04 8.315623e-07 0.18% + local potentials 3.448000e-06 1.227046e-08 0.00% + non-local potentials 1.560344e-03 5.552826e-06 1.19% + ffm_dgemm 5.100320e-04 1.815060e-06 0.39% + fmf_dgemm 7.351090e-04 2.616046e-06 0.56% + m_diagonalize 2.286610e-04 8.137402e-07 0.17% + mmm_multiply 4.442300e-05 1.580890e-07 0.03% + SCVtrans 4.797800e-05 1.707402e-07 0.04% + + >>> job completed at Wed Mar 22 13:17:04 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:17:04 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.536 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 2 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.99088 2.99088 2.99088 ) - atomic mass = 183.951 + G.C. ( 1.49544 1.49544 1.49544 ) + C.O.M. ( 1.49544 1.49544 1.49544 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 6 ( 6 per task) down = 6 ( 6 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.982 0.000 0.000 > + a2 = < 0.000 5.982 0.000 > + a3 = < 0.000 0.000 5.982 > + reciprocal: b1 = < 1.050 0.000 0.000 > + b2 = < 0.000 1.050 0.000 > + b3 = < 0.000 0.000 1.050 > + lattice: a = 5.982 b = 5.982 c = 5.982 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 14 x 14 x 14 ( 463 waves 463 per task) + wavefnc cutoff = 10.000 fft = 14 x 14 x 14 ( 171 waves 171 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 14 x 14 x 14 ( 463 waves 463 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:17:04 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -2.015461227870e+01 -1.152391e-06 1.541098e-08 + 20 -2.015461250697e+01 -6.884596e-08 1.359336e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:17:04 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + + total energy : -2.0154612507e+01 ( -1.00773e+01 /ion) + total orbital energy: 5.1934744194e+00 ( 8.65579e-01 /electron) + hartree energy : 2.9548501467e-01 ( 4.92475e-02 /electron) + exc-corr energy : -9.4995084169e+00 ( -1.58325e+00 /electron) + ion-ion energy : -2.1902017722e+01 ( -1.09510e+01 /ion) + + kinetic (planewave) : 1.4375731298e+01 ( 2.39596e+00 /electron) + V_local (planewave) : 1.1537789121e+01 ( 1.92296e+00 /electron) + V_nl (planewave) : -1.4962091802e+01 ( -2.49368e+00 /electron) + V_Coul (planewave) : 5.9097002933e-01 ( 9.84950e-02 /electron) + V_xc (planewave) : -6.3489242272e+00 ( -1.05815e+00 /electron) + Viral Coefficient : -6.3873320169e-01 + + orbital energy: + 5.4868319e-01 ( 14.931eV) + 5.4868125e-01 ( 14.930eV) + 5.4867927e-01 ( 14.930eV) + 3.7006985e-01 ( 10.070eV) + 3.7006983e-01 ( 10.070eV) + 2.1055382e-01 ( 5.730eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 0.0000 ) +spin down = ( 0.0000 -0.0000 0.0000 ) + total = ( 0.0000 -0.0000 0.0000 ) +ionic = ( 1.4954 1.4954 1.4954 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 17.9452 17.9453 17.9453 ) au +|mu| = 31.0821 au ( 78.9982 Debye ) + + + Ion Forces (au): + 1 W ( 0.00000 -0.00000 0.00000 ) + 2 W ( 0.00000 -0.00000 0.00000 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.565e-02 + main loop : 6.227e-02 + epilogue : 7.220e-04 + total : 9.864e-02 + cputime/step: 1.175e-03 ( 53 evaluations, 12 linesearches) + + Time spent doing total step percent + total time 2.301125e-01 4.341745e-03 100.00% + total FFT time 8.104117e-02 1.529079e-03 35.22% + lagrange multipliers 3.374650e-04 6.367264e-06 0.15% + local potentials 1.217900e-05 2.297925e-07 0.01% + non-local potentials 2.504244e-03 4.724989e-05 1.09% + ffm_dgemm 7.371550e-04 1.390858e-05 0.32% + fmf_dgemm 1.086779e-03 2.050526e-05 0.47% + m_diagonalize 2.868510e-04 5.412283e-06 0.12% + mmm_multiply 5.258000e-05 9.920755e-07 0.02% + SCVtrans 5.828700e-05 1.099755e-06 0.03% + + >>> job completed at Wed Mar 22 13:17:04 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:17:04 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 24 norm=24.6349 corrected norm=24 (error=0.634911) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.591 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 4 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.66457 0.00000 1.88413 ) - atomic mass = 183.951 + 3 W ( 2.66457 2.66457 3.76827 ) - atomic mass = 183.951 + 4 W ( 0.00000 2.66457 5.65240 ) - atomic mass = 183.951 + G.C. ( 1.33228 1.33228 2.82620 ) + C.O.M. ( 1.33228 1.33228 2.82620 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 12 ( 12 per task) down = 12 ( 12 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.329 0.000 0.000 > + a2 = < 0.000 5.329 0.000 > + a3 = < 0.000 0.000 7.537 > + reciprocal: b1 = < 1.179 0.000 0.000 > + b2 = < 0.000 1.179 0.000 > + b3 = < 0.000 0.000 0.834 > + lattice: a = 5.329 b = 5.329 c = 7.537 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 10 x 10 x 12 ( 160 waves 160 per task) + wavefnc cutoff = 5.000 fft = 10 x 10 x 12 ( 62 waves 62 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 10 x 10 x 12 ( 160 waves 160 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.68382487 (alpha = 2.71431215 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:17:04 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -6.055830132329e+00 -3.950403e-02 1.828100e-06 + 20 -6.385809714715e+00 -3.894785e-02 1.758309e-06 + 30 -6.711168070530e+00 -3.840461e-02 1.691928e-06 + 40 -7.032007984384e+00 -3.787299e-02 1.628803e-06 + 50 -7.348421375629e+00 -3.735174e-02 1.568781e-06 + 60 -7.660489824954e+00 -3.683964e-02 1.511713e-06 + 70 -7.968285124894e+00 -3.633557e-02 1.457453e-06 + 80 -8.271869852255e+00 -3.583846e-02 1.405859e-06 + 90 -8.571297960274e+00 -3.534732e-02 1.356792e-06 + 100 -8.866615388055e+00 -3.486124e-02 1.310118e-06 + 110 -9.157860684583e+00 -3.437936e-02 1.265708e-06 + 120 -9.445065644289e+00 -3.390092e-02 1.223435e-06 + 130 -9.728255950944e+00 -3.342523e-02 1.183180e-06 + 140 -1.000745182635e+01 -3.295167e-02 1.144828e-06 + 150 -1.028266868013e+01 -3.247971e-02 1.108268e-06 + 160 -1.055391775670e+01 -3.200889e-02 1.073396e-06 + 170 -1.082120677550e+01 -3.153881e-02 1.040111e-06 + 180 -1.108454056030e+01 -3.106918e-02 1.008319e-06 + 190 -1.134392165365e+01 -3.059975e-02 9.779312e-07 + 200 -1.159935091250e+01 -3.013035e-02 9.488616e-07 + 210 -1.185082808097e+01 -2.966088e-02 9.210311e-07 + 220 -2.307658315652e+01 -2.660051e+00 3.534559e-02 + 230 -3.129825644760e+01 -8.384921e-02 8.831546e-04 + 240 -3.157478329913e+01 -8.501628e-03 7.365980e-05 + 250 -3.162757137408e+01 -3.007578e-03 8.118567e-04 + 260 -3.166852145652e+01 -6.760182e-03 2.472568e-03 + 270 -3.176521423332e+01 -6.489845e-03 3.635301e-04 + 280 -3.179220352327e+01 -2.631131e-05 6.062148e-07 + 290 -3.179228652997e+01 -8.831259e-07 3.208422e-08 + 300 -3.179228729957e+01 -5.132388e-08 1.166168e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:17:06 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 12.00000 down= 12.00000 (real space) + + + total energy : -3.1792287300e+01 ( -7.94807e+00 /ion) + total orbital energy: 2.6841552423e+01 ( 2.23680e+00 /electron) + hartree energy : 8.0875740830e-01 ( 6.73965e-02 /electron) + exc-corr energy : -2.2041168198e+01 ( -1.83676e+00 /electron) + ion-ion energy : -5.1462581522e+01 ( -1.28656e+01 /ion) + + kinetic (planewave) : 3.6677604642e+01 ( 3.05647e+00 /electron) + V_local (planewave) : 3.8319838624e+01 ( 3.19332e+00 /electron) + V_nl (planewave) : -3.4094738254e+01 ( -2.84123e+00 /electron) + V_Coul (planewave) : 1.6175148166e+00 ( 1.34793e-01 /electron) + V_xc (planewave) : -1.5678667407e+01 ( -1.30656e+00 /electron) + Viral Coefficient : -2.6817597046e-01 + + orbital energy: + 1.4446153e+00 ( 39.310eV) + 1.4446141e+00 ( 39.310eV) + 1.2075227e+00 ( 32.859eV) + 1.2075208e+00 ( 32.859eV) + 1.2040031e+00 ( 32.763eV) + 1.1965068e+00 ( 32.559eV) + 1.1964933e+00 ( 32.558eV) + 1.0077700e+00 ( 27.423eV) + 9.8716725e-01 ( 26.862eV) + 8.7232872e-01 ( 23.737eV) + 8.7232366e-01 ( 23.737eV) + 7.7991047e-01 ( 21.223eV) + +== Center of Charge == + +spin up = ( -0.0000 0.0000 0.0000 ) +spin down = ( -0.0000 0.0000 0.0000 ) + total = ( -0.0000 0.0000 0.0000 ) +ionic = ( 1.3323 1.3323 2.8262 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 31.9749 31.9747 67.8288 ) au +|mu| = 81.5200 au ( 207.1913 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.306e-02 + main loop : 2.031e+00 + epilogue : 5.200e-04 + total : 2.065e+00 + cputime/step: 1.262e-03 ( 1609 evaluations, 294 linesearches) + + Time spent doing total step percent + total time 2.296604e+00 1.427349e-03 100.00% + total FFT time 6.041492e-01 3.754811e-04 26.31% + lagrange multipliers 3.886039e-03 2.415189e-06 0.17% + local potentials 1.617600e-05 1.005345e-08 0.00% + non-local potentials 3.648634e-02 2.267641e-05 1.59% + ffm_dgemm 1.295028e-02 8.048649e-06 0.56% + fmf_dgemm 2.113136e-02 1.313323e-05 0.92% + m_diagonalize 5.531595e-03 3.437909e-06 0.24% + mmm_multiply 1.293869e-03 8.041448e-07 0.06% + SCVtrans 7.841560e-04 4.873561e-07 0.03% + + >>> job completed at Wed Mar 22 13:17:06 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:17:06 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + converting .... psi:7 spin:1 + converting .... psi:8 spin:1 + converting .... psi:9 spin:1 + converting .... psi:10 spin:1 + converting .... psi:11 spin:1 + converting .... psi:12 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.595 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 4 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.66457 0.00000 1.88413 ) - atomic mass = 183.951 + 3 W ( 2.66457 2.66457 3.76827 ) - atomic mass = 183.951 + 4 W ( 0.00000 2.66457 5.65240 ) - atomic mass = 183.951 + G.C. ( 1.33228 1.33228 2.82620 ) + C.O.M. ( 1.33228 1.33228 2.82620 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 12 ( 12 per task) down = 12 ( 12 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.329 0.000 0.000 > + a2 = < 0.000 5.329 0.000 > + a3 = < 0.000 0.000 7.537 > + reciprocal: b1 = < 1.179 0.000 0.000 > + b2 = < 0.000 1.179 0.000 > + b3 = < 0.000 0.000 0.834 > + lattice: a = 5.329 b = 5.329 c = 7.537 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 12 x 12 x 16 ( 460 waves 460 per task) + wavefnc cutoff = 10.000 fft = 12 x 12 x 16 ( 160 waves 160 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 12 x 12 x 16 ( 460 waves 460 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.68382487 (alpha = 2.71431215 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:17:06 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -3.617033061710e+01 -3.447767e-05 2.051315e-07 + 20 -3.617035193509e+01 -9.144932e-08 2.233123e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:17:06 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 12.00000 down= 12.00000 (real space) + + + total energy : -3.6170351935e+01 ( -9.04259e+00 /ion) + total orbital energy: 2.3048851372e+01 ( 1.92074e+00 /electron) + hartree energy : 1.2466960309e+00 ( 1.03891e-01 /electron) + exc-corr energy : -2.2474177760e+01 ( -1.87285e+00 /electron) + ion-ion energy : -5.1462581522e+01 ( -1.28656e+01 /ion) + + kinetic (planewave) : 4.2172537419e+01 ( 3.51438e+00 /electron) + V_local (planewave) : 4.2389901334e+01 ( 3.53249e+00 /electron) + V_nl (planewave) : -4.8042727436e+01 ( -4.00356e+00 /electron) + V_Coul (planewave) : 2.4933920618e+00 ( 2.07783e-01 /electron) + V_xc (planewave) : -1.5964252007e+01 ( -1.33035e+00 /electron) + Viral Coefficient : -4.5346301687e-01 + + orbital energy: + 1.2694201e+00 ( 34.543eV) + 1.2694200e+00 ( 34.543eV) + 1.0542936e+00 ( 28.689eV) + 1.0542930e+00 ( 28.689eV) + 1.0521347e+00 ( 28.630eV) + 1.0163764e+00 ( 27.657eV) + 1.0163729e+00 ( 27.657eV) + 8.0982926e-01 ( 22.037eV) + 7.9408393e-01 ( 21.608eV) + 7.3283710e-01 ( 19.942eV) + 7.2768246e-01 ( 19.801eV) + 7.2768240e-01 ( 19.801eV) + +== Center of Charge == + +spin up = ( -0.0000 0.0000 -0.0000 ) +spin down = ( -0.0000 0.0000 -0.0000 ) + total = ( -0.0000 0.0000 -0.0000 ) +ionic = ( 1.3323 1.3323 2.8262 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 31.9748 31.9748 67.8288 ) au +|mu| = 81.5201 au ( 207.1914 Debye ) + + + Ion Forces (au): + 1 W ( -0.00006 0.00001 0.00000 ) + 2 W ( -0.00006 0.00001 -0.00000 ) + 3 W ( 0.00005 -0.00001 0.00000 ) + 4 W ( 0.00006 -0.00001 -0.00000 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 8.283e-02 + main loop : 1.384e-01 + epilogue : 2.053e-03 + total : 2.233e-01 + cputime/step: 2.097e-03 ( 66 evaluations, 16 linesearches) + + Time spent doing total step percent + total time 2.520381e+00 3.818759e-02 100.00% + total FFT time 6.526095e-01 9.888023e-03 25.89% + lagrange multipliers 4.507901e-03 6.830153e-05 0.18% + local potentials 4.089200e-05 6.195758e-07 0.00% + non-local potentials 4.131665e-02 6.260099e-04 1.64% + ffm_dgemm 1.451011e-02 2.198502e-04 0.58% + fmf_dgemm 2.372824e-02 3.595188e-04 0.94% + m_diagonalize 5.878501e-03 8.906820e-05 0.23% + mmm_multiply 1.361049e-03 2.062195e-05 0.05% + SCVtrans 8.221450e-04 1.245674e-05 0.03% + + >>> job completed at Wed Mar 22 13:17:06 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:17:06 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 54 norm=55.9896 corrected norm=54 (error=1.98964) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.774 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 9 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 28.34589 ) - atomic mass = 183.951 + 2 W ( 0.00000 0.00000 33.09361 ) - atomic mass = 183.951 + 3 W ( 0.00000 0.00000 37.84133 ) - atomic mass = 183.951 + 4 W ( 0.00000 0.00000 42.58905 ) - atomic mass = 183.951 + 5 W ( 0.00000 0.00000 47.33676 ) - atomic mass = 183.951 + 6 W ( 0.00000 0.00000 52.08448 ) - atomic mass = 183.951 + 7 W ( 0.00000 0.00000 56.83220 ) - atomic mass = 183.951 + 8 W ( 0.00000 0.00000 61.57992 ) - atomic mass = 183.951 + 9 W ( 0.00000 0.00000 66.32764 ) - atomic mass = 183.951 + G.C. ( 0.00000 0.00000 47.33676 ) + C.O.M. ( 0.00000 0.00000 47.33676 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 27 ( 27 per task) down = 27 ( 27 per task) + + supercell: + volume = 2134.02 + lattice: a1 = < 4.748 0.000 0.000 > + a2 = < 0.000 4.748 0.000 > + a3 = < 0.000 0.000 94.674 > + reciprocal: b1 = < 1.323 0.000 0.000 > + b2 = < 0.000 1.323 0.000 > + b3 = < 0.000 0.000 0.066 > + lattice: a = 4.748 b = 4.748 c = 94.674 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 8 x 8 x 140 ( 1654 waves 1654 per task) + wavefnc cutoff = 5.000 fft = 8 x 8 x 140 ( 614 waves 614 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 8 x 8 x 140 ( 1654 waves 1654 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz =-28.56716969 (alpha =-46.05004769 rs = 7.98674752) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:17:07 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.537543929874e+01 -2.016560e+00 3.077105e-03 + 20 -3.254785807349e+01 -1.663493e+00 2.853796e-03 + 30 -4.810772454500e+01 -1.411329e+00 2.524724e-03 + 40 -5.924331815603e+01 -8.722325e-01 1.601473e-03 + 50 -6.598737094914e+01 -5.386274e-01 1.018644e-03 + 60 -7.047458695974e+01 -3.842901e-01 7.275415e-04 + 70 -7.391410353045e+01 -3.094978e-01 5.927380e-04 + 80 -7.675659679950e+01 -2.575519e-01 5.074834e-04 + 90 -7.908051946463e+01 -2.066346e-01 4.202545e-04 + 100 -8.091371386799e+01 -1.620794e-01 3.417256e-04 + 110 -8.236293503847e+01 -1.299053e-01 2.852820e-04 + 120 -8.354092927149e+01 -1.068684e-01 2.434477e-04 + 130 -8.451154165098e+01 -8.805956e-02 2.067634e-04 + 140 -8.530664269190e+01 -7.198981e-02 1.738582e-04 + 150 -8.596030731896e+01 -5.983311e-02 1.488597e-04 + 160 -8.651711846167e+01 -5.225598e-02 1.343065e-04 + 170 -8.701856676886e+01 -4.832242e-02 1.282183e-04 + 180 -8.748424331332e+01 -4.442332e-02 1.222405e-04 + 190 -8.787610642248e+01 -3.338040e-02 9.947921e-05 + 200 -8.811847068979e+01 -1.693656e-02 5.903923e-05 + 210 -8.830054273921e+01 -3.581922e-03 6.916884e-05 + 220 -8.831280544154e+01 -5.396840e-05 7.863732e-07 + 230 -8.831301827046e+01 -3.445163e-06 4.311563e-08 + 240 -8.831302766242e+01 -1.599960e-07 7.829532e-10 + 250 -8.831302775935e+01 -9.692576e-08 4.617615e-10 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:17:16 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 27.00000 down= 27.00000 (real space) + + + total energy : -8.8313027759e+01 ( -9.81256e+00 /ion) + total orbital energy: -5.1543739929e+00 ( -1.90903e-01 /electron) + hartree energy : 1.9217358728e+03 ( 7.11754e+01 /electron) + exc-corr energy : -4.2845603491e+01 ( -1.58687e+00 /electron) + ion-ion energy : 1.8531858410e+03 ( 2.05910e+02 /ion) + + kinetic (planewave) : 4.3121050224e+01 ( 1.59708e+00 /electron) + V_local (planewave) : -3.8291999293e+03 ( -1.41822e+02 /electron) + V_nl (planewave) : -3.4310258960e+01 ( -1.27075e+00 /electron) + V_Coul (planewave) : 3.8434717456e+03 ( 1.42351e+02 /electron) + V_xc (planewave) : -2.8236981532e+01 ( -1.04581e+00 /electron) + Viral Coefficient : -1.1195326637e+00 + + orbital energy: + 1.2651002e-01 ( 3.443eV) + 1.8839147e-02 ( 0.513eV) + 1.5118032e-02 ( 0.411eV) + -2.7745187e-03 ( -0.075eV) + -4.3030191e-03 ( -0.117eV) + -4.6545708e-03 ( -0.127eV) + -1.4954346e-02 ( -0.407eV) + -1.6336988e-02 ( -0.445eV) + -2.5371336e-02 ( -0.690eV) + -3.3327415e-02 ( -0.907eV) + -3.4658629e-02 ( -0.943eV) + -4.4732074e-02 ( -1.217eV) + -5.0668501e-02 ( -1.379eV) + -5.6656231e-02 ( -1.542eV) + -5.6949941e-02 ( -1.550eV) + -6.8047676e-02 ( -1.852eV) + -9.2316879e-02 ( -2.512eV) + -9.7184443e-02 ( -2.645eV) + -1.2662593e-01 ( -3.446eV) + -1.4011181e-01 ( -3.813eV) + -1.7225396e-01 ( -4.687eV) + -2.0713982e-01 ( -5.637eV) + -2.4175322e-01 ( -6.578eV) + -2.7471999e-01 ( -7.476eV) + -3.0358991e-01 ( -8.261eV) + -3.2631421e-01 ( -8.880eV) + -3.4220877e-01 ( -9.312eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 -0.0000 ) +spin down = ( 0.0000 -0.0000 -0.0000 ) + total = ( 0.0000 -0.0000 -0.0000 ) +ionic = ( 0.0000 0.0000 47.3368 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0001 0.0000 2556.1878 ) au +|mu| = 2556.1878 au ( 6496.8070 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.906e-01 + main loop : 9.311e+00 + epilogue : 2.276e-03 + total : 9.703e+00 + cputime/step: 9.589e-03 ( 971 evaluations, 241 linesearches) + + Time spent doing total step percent + total time 1.222606e+01 1.259120e-02 100.00% + total FFT time 5.571228e+00 5.737619e-03 45.57% + lagrange multipliers 1.010620e-01 1.040803e-04 0.83% + local potentials 1.368780e-04 1.409660e-07 0.00% + non-local potentials 9.251906e-01 9.528224e-04 7.57% + ffm_dgemm 3.260552e-01 3.357932e-04 2.67% + fmf_dgemm 6.966647e-01 7.174714e-04 5.70% + m_diagonalize 2.152491e-02 2.216777e-05 0.18% + mmm_multiply 6.881618e-03 7.087145e-06 0.06% + SCVtrans 2.273848e-03 2.341759e-06 0.02% + + >>> job completed at Wed Mar 22 13:17:16 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:17:16 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + converting .... psi:7 spin:1 + converting .... psi:8 spin:1 + converting .... psi:9 spin:1 + converting .... psi:10 spin:1 + converting .... psi:11 spin:1 + converting .... psi:12 spin:1 + converting .... psi:13 spin:1 + converting .... psi:14 spin:1 + converting .... psi:15 spin:1 + converting .... psi:16 spin:1 + converting .... psi:17 spin:1 + converting .... psi:18 spin:1 + converting .... psi:19 spin:1 + converting .... psi:20 spin:1 + converting .... psi:21 spin:1 + converting .... psi:22 spin:1 + converting .... psi:23 spin:1 + converting .... psi:24 spin:1 + converting .... psi:25 spin:1 + converting .... psi:26 spin:1 + converting .... psi:27 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.778 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 9 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 28.34589 ) - atomic mass = 183.951 + 2 W ( 0.00000 0.00000 33.09361 ) - atomic mass = 183.951 + 3 W ( 0.00000 0.00000 37.84133 ) - atomic mass = 183.951 + 4 W ( 0.00000 0.00000 42.58905 ) - atomic mass = 183.951 + 5 W ( 0.00000 0.00000 47.33677 ) - atomic mass = 183.951 + 6 W ( 0.00000 0.00000 52.08449 ) - atomic mass = 183.951 + 7 W ( 0.00000 0.00000 56.83220 ) - atomic mass = 183.951 + 8 W ( 0.00000 0.00000 61.57992 ) - atomic mass = 183.951 + 9 W ( 0.00000 0.00000 66.32764 ) - atomic mass = 183.951 + G.C. ( 0.00000 0.00000 47.33677 ) + C.O.M. ( 0.00000 0.00000 47.33677 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 27 ( 27 per task) down = 27 ( 27 per task) + + supercell: + volume = 2134.02 + lattice: a1 = < 4.748 0.000 0.000 > + a2 = < 0.000 4.748 0.000 > + a3 = < 0.000 0.000 94.674 > + reciprocal: b1 = < 1.323 0.000 0.000 > + b2 = < 0.000 1.323 0.000 > + b3 = < 0.000 0.000 0.066 > + lattice: a = 4.748 b = 4.748 c = 94.674 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 12 x 12 x 192 ( 4574 waves 4574 per task) + wavefnc cutoff = 10.000 fft = 12 x 12 x 192 ( 1654 waves 1654 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 12 x 12 x 192 ( 4574 waves 4574 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz =-28.56716969 (alpha =-46.05004769 rs = 7.98674752) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:17:17 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -9.275052119381e+01 -2.122242e-03 2.935377e-05 + 20 -9.275868040192e+01 -9.515326e-05 2.529918e-06 + 30 -9.275878712055e+01 -1.142202e-06 1.213725e-08 + 40 -9.275883858492e+01 -3.931136e-05 2.900787e-06 + 50 -9.275989368099e+01 -1.676866e-04 3.620223e-06 + 60 -9.276172965263e+01 -1.366180e-04 1.437493e-06 + 70 -9.276242641237e+01 -4.950588e-05 9.514774e-07 + 80 -9.276275885983e+01 -2.351096e-05 4.450692e-07 + 90 -9.276288269800e+01 -6.609562e-06 1.250224e-07 + 100 -9.276292451479e+01 -2.485196e-06 4.417831e-08 + 110 -9.276293769116e+01 -6.446969e-07 1.169540e-08 + 120 -9.276294176248e+01 -2.348768e-07 4.151375e-09 + 130 -9.276294233017e+01 -9.807081e-08 1.296479e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:17:29 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 27.00000 down= 27.00000 (real space) + + + total energy : -9.2762942330e+01 ( -1.03070e+01 /ion) + total orbital energy: -5.0623378840e+00 ( -1.87494e-01 /electron) + hartree energy : 1.9260817620e+03 ( 7.13364e+01 /electron) + exc-corr energy : -4.3777835977e+01 ( -1.62140e+00 /electron) + ion-ion energy : 1.8531856136e+03 ( 2.05910e+02 /ion) + + kinetic (planewave) : 5.2807679120e+01 ( 1.95584e+00 /electron) + V_local (planewave) : -3.8274779701e+03 ( -1.41758e+02 /electron) + V_nl (planewave) : -5.3582190935e+01 ( -1.98453e+00 /electron) + V_Coul (planewave) : 3.8521635239e+03 ( 1.42673e+02 /electron) + V_xc (planewave) : -2.8973379949e+01 ( -1.07309e+00 /electron) + Viral Coefficient : -1.0958636692e+00 + + orbital energy: + 1.0091573e-01 ( 2.746eV) + 4.2336667e-02 ( 1.152eV) + 2.1250054e-02 ( 0.578eV) + -4.9936494e-03 ( -0.136eV) + -3.0518213e-02 ( -0.830eV) + -3.4502515e-02 ( -0.939eV) + -4.1369266e-02 ( -1.126eV) + -5.3099040e-02 ( -1.445eV) + -5.7197969e-02 ( -1.556eV) + -5.8820459e-02 ( -1.601eV) + -6.6577151e-02 ( -1.812eV) + -6.8252501e-02 ( -1.857eV) + -7.4315282e-02 ( -2.022eV) + -9.2483451e-02 ( -2.517eV) + -9.7091101e-02 ( -2.642eV) + -9.8701112e-02 ( -2.686eV) + -9.9172297e-02 ( -2.699eV) + -1.1503130e-01 ( -3.130eV) + -1.2350704e-01 ( -3.361eV) + -1.2461151e-01 ( -3.391eV) + -1.3767779e-01 ( -3.746eV) + -1.5539558e-01 ( -4.229eV) + -1.8177422e-01 ( -4.946eV) + -2.1054366e-01 ( -5.729eV) + -2.3653121e-01 ( -6.436eV) + -2.6484631e-01 ( -7.207eV) + -2.6865877e-01 ( -7.311eV) + +== Center of Charge == + +spin up = ( 0.0037 0.0007 0.0001 ) +spin down = ( 0.0037 0.0007 0.0001 ) + total = ( 0.0037 0.0007 0.0001 ) +ionic = ( 0.0000 0.0000 47.3368 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.2017 -0.0359 2556.1810 ) au +|mu| = 2556.1810 au ( 6496.7896 Debye ) + + + Ion Forces (au): + 1 W ( -0.00665 -0.00100 -0.21569 ) + 2 W ( 0.00352 0.00053 -0.00769 ) + 3 W ( 0.00252 0.00038 -0.00345 ) + 4 W ( 0.00056 0.00009 0.00018 ) + 5 W ( 0.00014 0.00003 -0.00010 ) + 6 W ( 0.00056 0.00011 -0.00037 ) + 7 W ( 0.00249 0.00051 0.00324 ) + 8 W ( 0.00347 0.00072 0.00752 ) + 9 W ( -0.00655 -0.00135 0.21561 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 5.438e-01 + main loop : 1.198e+01 + epilogue : 2.676e-02 + total : 1.255e+01 + cputime/step: 2.730e-02 ( 439 evaluations, 124 linesearches) + + Time spent doing total step percent + total time 2.479577e+01 5.648239e-02 100.00% + total FFT time 1.202874e+01 2.740032e-02 48.51% + lagrange multipliers 1.581909e-01 3.603437e-04 0.64% + local potentials 5.581040e-04 1.271308e-06 0.00% + non-local potentials 2.192835e+00 4.995068e-03 8.84% + ffm_dgemm 8.123112e-01 1.850367e-03 3.28% + fmf_dgemm 1.667525e+00 3.798463e-03 6.73% + m_diagonalize 3.069774e-02 6.992651e-05 0.12% + mmm_multiply 9.825792e-03 2.238221e-05 0.04% + SCVtrans 3.424110e-03 7.799795e-06 0.01% + + >>> job completed at Wed Mar 22 13:17:29 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.pwdft.plugin.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.pwdft.plugin.1 new file mode 100644 index 0000000000..8245a48462 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.pwdft.plugin.1 @@ -0,0 +1,1198 @@ + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:23:19 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 12 norm=12.2903 corrected norm=12 (error=0.290271) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.532 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 2 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.99088 2.99088 2.99088 ) - atomic mass = 183.951 + G.C. ( 1.49544 1.49544 1.49544 ) + C.O.M. ( 1.49544 1.49544 1.49544 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 6 ( 6 per task) down = 6 ( 6 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.982 0.000 0.000 > + a2 = < 0.000 5.982 0.000 > + a3 = < 0.000 0.000 5.982 > + reciprocal: b1 = < 1.050 0.000 0.000 > + b2 = < 0.000 1.050 0.000 > + b3 = < 0.000 0.000 1.050 > + lattice: a = 5.982 b = 5.982 c = 5.982 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 10 x 10 x 10 ( 171 waves 171 per task) + wavefnc cutoff = 5.000 fft = 10 x 10 x 10 ( 62 waves 62 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 10 x 10 x 10 ( 171 waves 171 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:23:19 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.674215046115e+01 -8.251196e-02 9.196301e-04 + 20 -1.749771236403e+01 -1.002147e-01 1.472766e-03 + 30 -1.823150320727e+01 -3.534576e-02 3.524284e-04 + 40 -1.846047982908e+01 -2.204551e-02 2.446432e-04 + 50 -1.868365376681e+01 -1.854154e-02 2.029002e-04 + 60 -1.881117950998e+01 -4.287319e-04 1.464725e-05 + 70 -1.881133499557e+01 -6.036766e-08 1.955112e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:23:20 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + + total energy : -1.8811334996e+01 ( -9.40567e+00 /ion) + total orbital energy: 6.3205159164e+00 ( 1.05342e+00 /electron) + hartree energy : 1.5018043194e-01 ( 2.50301e-02 /electron) + exc-corr energy : -9.2446725740e+00 ( -1.54078e+00 /electron) + ion-ion energy : -2.1902017722e+01 ( -1.09510e+01 /ion) + + kinetic (planewave) : 1.2028654702e+01 ( 2.00478e+00 /electron) + V_local (planewave) : 9.8433605672e+00 ( 1.64056e+00 /electron) + V_nl (planewave) : -9.6868404003e+00 ( -1.61447e+00 /electron) + V_Coul (planewave) : 3.0036086388e-01 ( 5.00601e-02 /electron) + V_xc (planewave) : -6.1650198159e+00 ( -1.02750e+00 /electron) + Viral Coefficient : -4.7454506982e-01 + + orbital energy: + 6.7570236e-01 ( 18.387eV) + 6.7570093e-01 ( 18.387eV) + 6.7569918e-01 ( 18.387eV) + 4.5449701e-01 ( 12.368eV) + 4.5449681e-01 ( 12.368eV) + 2.2416167e-01 ( 6.100eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 0.0000 ) +spin down = ( 0.0000 -0.0000 0.0000 ) + total = ( 0.0000 -0.0000 0.0000 ) +ionic = ( 1.4954 1.4954 1.4954 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 17.9450 17.9453 17.9452 ) au +|mu| = 31.0820 au ( 78.9979 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.760e-01 + main loop : 1.083e-01 + epilogue : 3.260e-04 + total : 4.846e-01 + cputime/step: 3.853e-04 ( 281 evaluations, 69 linesearches) + + Time spent doing total step percent + total time 1.486831e-01 5.291214e-04 100.00% + total FFT time 4.388060e-02 1.561587e-04 29.51% + lagrange multipliers 2.533510e-04 9.016050e-07 0.17% + local potentials 5.159000e-06 1.835943e-08 0.00% + non-local potentials 1.651818e-03 5.878356e-06 1.11% + ffm_dgemm 5.361790e-04 1.908110e-06 0.36% + fmf_dgemm 7.489670e-04 2.665363e-06 0.50% + m_diagonalize 2.423270e-04 8.623737e-07 0.16% + mmm_multiply 4.555200e-05 1.621068e-07 0.03% + SCVtrans 5.897900e-05 2.098897e-07 0.04% + + >>> job completed at Wed Mar 22 13:23:20 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:23:20 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.536 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 2 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.99088 2.99088 2.99088 ) - atomic mass = 183.951 + G.C. ( 1.49544 1.49544 1.49544 ) + C.O.M. ( 1.49544 1.49544 1.49544 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 6 ( 6 per task) down = 6 ( 6 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.982 0.000 0.000 > + a2 = < 0.000 5.982 0.000 > + a3 = < 0.000 0.000 5.982 > + reciprocal: b1 = < 1.050 0.000 0.000 > + b2 = < 0.000 1.050 0.000 > + b3 = < 0.000 0.000 1.050 > + lattice: a = 5.982 b = 5.982 c = 5.982 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 14 x 14 x 14 ( 463 waves 463 per task) + wavefnc cutoff = 10.000 fft = 14 x 14 x 14 ( 171 waves 171 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 14 x 14 x 14 ( 463 waves 463 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:23:20 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -2.015461227870e+01 -1.152391e-06 1.541098e-08 + 20 -2.015461250697e+01 -6.884596e-08 1.359336e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:23:20 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + + total energy : -2.0154612507e+01 ( -1.00773e+01 /ion) + total orbital energy: 5.1934744194e+00 ( 8.65579e-01 /electron) + hartree energy : 2.9548501467e-01 ( 4.92475e-02 /electron) + exc-corr energy : -9.4995084169e+00 ( -1.58325e+00 /electron) + ion-ion energy : -2.1902017722e+01 ( -1.09510e+01 /ion) + + kinetic (planewave) : 1.4375731298e+01 ( 2.39596e+00 /electron) + V_local (planewave) : 1.1537789121e+01 ( 1.92296e+00 /electron) + V_nl (planewave) : -1.4962091802e+01 ( -2.49368e+00 /electron) + V_Coul (planewave) : 5.9097002933e-01 ( 9.84950e-02 /electron) + V_xc (planewave) : -6.3489242272e+00 ( -1.05815e+00 /electron) + Viral Coefficient : -6.3873320169e-01 + + orbital energy: + 5.4868319e-01 ( 14.931eV) + 5.4868125e-01 ( 14.930eV) + 5.4867927e-01 ( 14.930eV) + 3.7006985e-01 ( 10.070eV) + 3.7006983e-01 ( 10.070eV) + 2.1055382e-01 ( 5.730eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 0.0000 ) +spin down = ( 0.0000 -0.0000 0.0000 ) + total = ( 0.0000 -0.0000 0.0000 ) +ionic = ( 1.4954 1.4954 1.4954 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 17.9452 17.9453 17.9453 ) au +|mu| = 31.0821 au ( 78.9982 Debye ) + + + Ion Forces (au): + 1 W ( 0.00000 -0.00000 0.00000 ) + 2 W ( 0.00000 -0.00000 0.00000 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.605e-02 + main loop : 6.686e-02 + epilogue : 8.060e-04 + total : 1.037e-01 + cputime/step: 1.262e-03 ( 53 evaluations, 12 linesearches) + + Time spent doing total step percent + total time 2.526706e-01 4.767370e-03 100.00% + total FFT time 8.538122e-02 1.610966e-03 33.79% + lagrange multipliers 3.641960e-04 6.871623e-06 0.14% + local potentials 1.539400e-05 2.904528e-07 0.01% + non-local potentials 2.728483e-03 5.148081e-05 1.08% + ffm_dgemm 7.778410e-04 1.467625e-05 0.31% + fmf_dgemm 1.124244e-03 2.121215e-05 0.44% + m_diagonalize 3.047480e-04 5.749962e-06 0.12% + mmm_multiply 5.424200e-05 1.023434e-06 0.02% + SCVtrans 6.965200e-05 1.314189e-06 0.03% + + >>> job completed at Wed Mar 22 13:23:20 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:23:20 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 24 norm=24.6349 corrected norm=24 (error=0.634911) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.591 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 4 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.66457 0.00000 1.88413 ) - atomic mass = 183.951 + 3 W ( 2.66457 2.66457 3.76827 ) - atomic mass = 183.951 + 4 W ( 0.00000 2.66457 5.65240 ) - atomic mass = 183.951 + G.C. ( 1.33228 1.33228 2.82620 ) + C.O.M. ( 1.33228 1.33228 2.82620 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 12 ( 12 per task) down = 12 ( 12 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.329 0.000 0.000 > + a2 = < 0.000 5.329 0.000 > + a3 = < 0.000 0.000 7.537 > + reciprocal: b1 = < 1.179 0.000 0.000 > + b2 = < 0.000 1.179 0.000 > + b3 = < 0.000 0.000 0.834 > + lattice: a = 5.329 b = 5.329 c = 7.537 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 10 x 10 x 12 ( 160 waves 160 per task) + wavefnc cutoff = 5.000 fft = 10 x 10 x 12 ( 62 waves 62 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 10 x 10 x 12 ( 160 waves 160 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.68382487 (alpha = 2.71431215 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:23:20 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -6.055830132329e+00 -3.950403e-02 1.828100e-06 + 20 -6.385809714715e+00 -3.894785e-02 1.758309e-06 + 30 -6.711168070530e+00 -3.840461e-02 1.691928e-06 + 40 -7.032007984384e+00 -3.787299e-02 1.628803e-06 + 50 -7.348421375629e+00 -3.735174e-02 1.568781e-06 + 60 -7.660489824954e+00 -3.683964e-02 1.511713e-06 + 70 -7.968285124894e+00 -3.633557e-02 1.457453e-06 + 80 -8.271869852255e+00 -3.583846e-02 1.405859e-06 + 90 -8.571297960274e+00 -3.534732e-02 1.356792e-06 + 100 -8.866615388055e+00 -3.486124e-02 1.310118e-06 + 110 -9.157860684583e+00 -3.437936e-02 1.265708e-06 + 120 -9.445065644289e+00 -3.390092e-02 1.223435e-06 + 130 -9.728255950944e+00 -3.342523e-02 1.183180e-06 + 140 -1.000745182635e+01 -3.295167e-02 1.144828e-06 + 150 -1.028266868013e+01 -3.247971e-02 1.108268e-06 + 160 -1.055391775670e+01 -3.200889e-02 1.073396e-06 + 170 -1.082120677550e+01 -3.153881e-02 1.040111e-06 + 180 -1.108454056030e+01 -3.106918e-02 1.008319e-06 + 190 -1.134392165365e+01 -3.059975e-02 9.779312e-07 + 200 -1.159935091250e+01 -3.013035e-02 9.488616e-07 + 210 -1.185082808097e+01 -2.966088e-02 9.210311e-07 + 220 -2.307658315652e+01 -2.660051e+00 3.534559e-02 + 230 -3.129825644760e+01 -8.384921e-02 8.831546e-04 + 240 -3.157478329913e+01 -8.501628e-03 7.365980e-05 + 250 -3.162757137408e+01 -3.007578e-03 8.118567e-04 + 260 -3.166852145652e+01 -6.760182e-03 2.472568e-03 + 270 -3.176521423332e+01 -6.489845e-03 3.635301e-04 + 280 -3.179220352327e+01 -2.631131e-05 6.062148e-07 + 290 -3.179228652997e+01 -8.831259e-07 3.208422e-08 + 300 -3.179228729957e+01 -5.132388e-08 1.166168e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:23:21 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 12.00000 down= 12.00000 (real space) + + + total energy : -3.1792287300e+01 ( -7.94807e+00 /ion) + total orbital energy: 2.6841552423e+01 ( 2.23680e+00 /electron) + hartree energy : 8.0875740830e-01 ( 6.73965e-02 /electron) + exc-corr energy : -2.2041168198e+01 ( -1.83676e+00 /electron) + ion-ion energy : -5.1462581522e+01 ( -1.28656e+01 /ion) + + kinetic (planewave) : 3.6677604642e+01 ( 3.05647e+00 /electron) + V_local (planewave) : 3.8319838624e+01 ( 3.19332e+00 /electron) + V_nl (planewave) : -3.4094738254e+01 ( -2.84123e+00 /electron) + V_Coul (planewave) : 1.6175148166e+00 ( 1.34793e-01 /electron) + V_xc (planewave) : -1.5678667407e+01 ( -1.30656e+00 /electron) + Viral Coefficient : -2.6817597046e-01 + + orbital energy: + 1.4446153e+00 ( 39.310eV) + 1.4446141e+00 ( 39.310eV) + 1.2075227e+00 ( 32.859eV) + 1.2075208e+00 ( 32.859eV) + 1.2040031e+00 ( 32.763eV) + 1.1965068e+00 ( 32.559eV) + 1.1964933e+00 ( 32.558eV) + 1.0077700e+00 ( 27.423eV) + 9.8716725e-01 ( 26.862eV) + 8.7232872e-01 ( 23.737eV) + 8.7232366e-01 ( 23.737eV) + 7.7991047e-01 ( 21.223eV) + +== Center of Charge == + +spin up = ( -0.0000 0.0000 0.0000 ) +spin down = ( -0.0000 0.0000 0.0000 ) + total = ( -0.0000 0.0000 0.0000 ) +ionic = ( 1.3323 1.3323 2.8262 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 31.9749 31.9747 67.8288 ) au +|mu| = 81.5200 au ( 207.1913 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.433e-02 + main loop : 1.653e+00 + epilogue : 2.800e-04 + total : 1.688e+00 + cputime/step: 1.028e-03 ( 1609 evaluations, 294 linesearches) + + Time spent doing total step percent + total time 1.944316e+00 1.208400e-03 100.00% + total FFT time 5.239267e-01 3.256226e-04 26.95% + lagrange multipliers 4.009723e-03 2.492059e-06 0.21% + local potentials 1.966300e-05 1.222063e-08 0.00% + non-local potentials 3.117257e-02 1.937388e-05 1.60% + ffm_dgemm 1.059045e-02 6.582006e-06 0.54% + fmf_dgemm 1.719144e-02 1.068455e-05 0.88% + m_diagonalize 4.168782e-03 2.590915e-06 0.21% + mmm_multiply 1.029194e-03 6.396482e-07 0.05% + SCVtrans 7.712430e-04 4.793306e-07 0.04% + + >>> job completed at Wed Mar 22 13:23:21 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:23:21 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + converting .... psi:7 spin:1 + converting .... psi:8 spin:1 + converting .... psi:9 spin:1 + converting .... psi:10 spin:1 + converting .... psi:11 spin:1 + converting .... psi:12 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.595 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 4 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.66457 0.00000 1.88413 ) - atomic mass = 183.951 + 3 W ( 2.66457 2.66457 3.76827 ) - atomic mass = 183.951 + 4 W ( 0.00000 2.66457 5.65240 ) - atomic mass = 183.951 + G.C. ( 1.33228 1.33228 2.82620 ) + C.O.M. ( 1.33228 1.33228 2.82620 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 12 ( 12 per task) down = 12 ( 12 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.329 0.000 0.000 > + a2 = < 0.000 5.329 0.000 > + a3 = < 0.000 0.000 7.537 > + reciprocal: b1 = < 1.179 0.000 0.000 > + b2 = < 0.000 1.179 0.000 > + b3 = < 0.000 0.000 0.834 > + lattice: a = 5.329 b = 5.329 c = 7.537 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 12 x 12 x 16 ( 460 waves 460 per task) + wavefnc cutoff = 10.000 fft = 12 x 12 x 16 ( 160 waves 160 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 12 x 12 x 16 ( 460 waves 460 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.68382487 (alpha = 2.71431215 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:23:21 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -3.617033061710e+01 -3.447767e-05 2.051315e-07 + 20 -3.617035193509e+01 -9.144932e-08 2.233123e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:23:22 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 12.00000 down= 12.00000 (real space) + + + total energy : -3.6170351935e+01 ( -9.04259e+00 /ion) + total orbital energy: 2.3048851372e+01 ( 1.92074e+00 /electron) + hartree energy : 1.2466960309e+00 ( 1.03891e-01 /electron) + exc-corr energy : -2.2474177760e+01 ( -1.87285e+00 /electron) + ion-ion energy : -5.1462581522e+01 ( -1.28656e+01 /ion) + + kinetic (planewave) : 4.2172537419e+01 ( 3.51438e+00 /electron) + V_local (planewave) : 4.2389901334e+01 ( 3.53249e+00 /electron) + V_nl (planewave) : -4.8042727436e+01 ( -4.00356e+00 /electron) + V_Coul (planewave) : 2.4933920618e+00 ( 2.07783e-01 /electron) + V_xc (planewave) : -1.5964252007e+01 ( -1.33035e+00 /electron) + Viral Coefficient : -4.5346301687e-01 + + orbital energy: + 1.2694201e+00 ( 34.543eV) + 1.2694200e+00 ( 34.543eV) + 1.0542936e+00 ( 28.689eV) + 1.0542930e+00 ( 28.689eV) + 1.0521347e+00 ( 28.630eV) + 1.0163764e+00 ( 27.657eV) + 1.0163729e+00 ( 27.657eV) + 8.0982926e-01 ( 22.037eV) + 7.9408393e-01 ( 21.608eV) + 7.3283710e-01 ( 19.942eV) + 7.2768246e-01 ( 19.801eV) + 7.2768240e-01 ( 19.801eV) + +== Center of Charge == + +spin up = ( -0.0000 0.0000 -0.0000 ) +spin down = ( -0.0000 0.0000 -0.0000 ) + total = ( -0.0000 0.0000 -0.0000 ) +ionic = ( 1.3323 1.3323 2.8262 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 31.9748 31.9748 67.8288 ) au +|mu| = 81.5201 au ( 207.1914 Debye ) + + + Ion Forces (au): + 1 W ( -0.00006 0.00001 0.00000 ) + 2 W ( -0.00006 0.00001 -0.00000 ) + 3 W ( 0.00005 -0.00001 0.00000 ) + 4 W ( 0.00006 -0.00001 -0.00000 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.162e-02 + main loop : 9.200e-02 + epilogue : 1.537e-03 + total : 1.352e-01 + cputime/step: 1.394e-03 ( 66 evaluations, 16 linesearches) + + Time spent doing total step percent + total time 2.079766e+00 3.151161e-02 100.00% + total FFT time 5.558667e-01 8.422222e-03 26.73% + lagrange multipliers 4.365632e-03 6.614594e-05 0.21% + local potentials 3.695300e-05 5.598939e-07 0.00% + non-local potentials 3.440982e-02 5.213609e-04 1.65% + ffm_dgemm 1.161249e-02 1.759468e-04 0.56% + fmf_dgemm 1.892709e-02 2.867741e-04 0.91% + m_diagonalize 4.406844e-03 6.677036e-05 0.21% + mmm_multiply 1.079749e-03 1.635983e-05 0.05% + SCVtrans 7.970360e-04 1.207630e-05 0.04% + + >>> job completed at Wed Mar 22 13:23:22 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:23:22 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 54 norm=55.9896 corrected norm=54 (error=1.98964) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.774 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 9 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 28.34589 ) - atomic mass = 183.951 + 2 W ( 0.00000 0.00000 33.09361 ) - atomic mass = 183.951 + 3 W ( 0.00000 0.00000 37.84133 ) - atomic mass = 183.951 + 4 W ( 0.00000 0.00000 42.58905 ) - atomic mass = 183.951 + 5 W ( 0.00000 0.00000 47.33676 ) - atomic mass = 183.951 + 6 W ( 0.00000 0.00000 52.08448 ) - atomic mass = 183.951 + 7 W ( 0.00000 0.00000 56.83220 ) - atomic mass = 183.951 + 8 W ( 0.00000 0.00000 61.57992 ) - atomic mass = 183.951 + 9 W ( 0.00000 0.00000 66.32764 ) - atomic mass = 183.951 + G.C. ( 0.00000 0.00000 47.33676 ) + C.O.M. ( 0.00000 0.00000 47.33676 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 27 ( 27 per task) down = 27 ( 27 per task) + + supercell: + volume = 2134.02 + lattice: a1 = < 4.748 0.000 0.000 > + a2 = < 0.000 4.748 0.000 > + a3 = < 0.000 0.000 94.674 > + reciprocal: b1 = < 1.323 0.000 0.000 > + b2 = < 0.000 1.323 0.000 > + b3 = < 0.000 0.000 0.066 > + lattice: a = 4.748 b = 4.748 c = 94.674 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 8 x 8 x 140 ( 1654 waves 1654 per task) + wavefnc cutoff = 5.000 fft = 8 x 8 x 140 ( 614 waves 614 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 8 x 8 x 140 ( 1654 waves 1654 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz =-28.56716969 (alpha =-46.05004769 rs = 7.98674752) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:23:22 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.537543929874e+01 -2.016560e+00 3.077105e-03 + 20 -3.254785807349e+01 -1.663493e+00 2.853796e-03 + 30 -4.810772454500e+01 -1.411329e+00 2.524724e-03 + 40 -5.924331815603e+01 -8.722325e-01 1.601473e-03 + 50 -6.598737094914e+01 -5.386274e-01 1.018644e-03 + 60 -7.047458695974e+01 -3.842901e-01 7.275415e-04 + 70 -7.391410353045e+01 -3.094978e-01 5.927380e-04 + 80 -7.675659679950e+01 -2.575519e-01 5.074834e-04 + 90 -7.908051946463e+01 -2.066346e-01 4.202545e-04 + 100 -8.091371386799e+01 -1.620794e-01 3.417256e-04 + 110 -8.236293503847e+01 -1.299053e-01 2.852820e-04 + 120 -8.354092927149e+01 -1.068684e-01 2.434477e-04 + 130 -8.451154165098e+01 -8.805956e-02 2.067634e-04 + 140 -8.530664269190e+01 -7.198981e-02 1.738582e-04 + 150 -8.596030731896e+01 -5.983311e-02 1.488597e-04 + 160 -8.651711846167e+01 -5.225598e-02 1.343065e-04 + 170 -8.701856676886e+01 -4.832242e-02 1.282183e-04 + 180 -8.748424331332e+01 -4.442332e-02 1.222405e-04 + 190 -8.787610642248e+01 -3.338040e-02 9.947921e-05 + 200 -8.811847068979e+01 -1.693656e-02 5.903923e-05 + 210 -8.830054273921e+01 -3.581922e-03 6.916884e-05 + 220 -8.831280544154e+01 -5.396840e-05 7.863732e-07 + 230 -8.831301827046e+01 -3.445163e-06 4.311563e-08 + 240 -8.831302766242e+01 -1.599960e-07 7.829532e-10 + 250 -8.831302775935e+01 -9.692576e-08 4.617615e-10 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:23:30 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 27.00000 down= 27.00000 (real space) + + + total energy : -8.8313027759e+01 ( -9.81256e+00 /ion) + total orbital energy: -5.1543739929e+00 ( -1.90903e-01 /electron) + hartree energy : 1.9217358728e+03 ( 7.11754e+01 /electron) + exc-corr energy : -4.2845603491e+01 ( -1.58687e+00 /electron) + ion-ion energy : 1.8531858410e+03 ( 2.05910e+02 /ion) + + kinetic (planewave) : 4.3121050224e+01 ( 1.59708e+00 /electron) + V_local (planewave) : -3.8291999293e+03 ( -1.41822e+02 /electron) + V_nl (planewave) : -3.4310258960e+01 ( -1.27075e+00 /electron) + V_Coul (planewave) : 3.8434717456e+03 ( 1.42351e+02 /electron) + V_xc (planewave) : -2.8236981532e+01 ( -1.04581e+00 /electron) + Viral Coefficient : -1.1195326637e+00 + + orbital energy: + 1.2651002e-01 ( 3.443eV) + 1.8839147e-02 ( 0.513eV) + 1.5118032e-02 ( 0.411eV) + -2.7745187e-03 ( -0.075eV) + -4.3030191e-03 ( -0.117eV) + -4.6545708e-03 ( -0.127eV) + -1.4954346e-02 ( -0.407eV) + -1.6336988e-02 ( -0.445eV) + -2.5371336e-02 ( -0.690eV) + -3.3327415e-02 ( -0.907eV) + -3.4658629e-02 ( -0.943eV) + -4.4732074e-02 ( -1.217eV) + -5.0668501e-02 ( -1.379eV) + -5.6656231e-02 ( -1.542eV) + -5.6949941e-02 ( -1.550eV) + -6.8047676e-02 ( -1.852eV) + -9.2316879e-02 ( -2.512eV) + -9.7184443e-02 ( -2.645eV) + -1.2662593e-01 ( -3.446eV) + -1.4011181e-01 ( -3.813eV) + -1.7225396e-01 ( -4.687eV) + -2.0713982e-01 ( -5.637eV) + -2.4175322e-01 ( -6.578eV) + -2.7471999e-01 ( -7.476eV) + -3.0358991e-01 ( -8.261eV) + -3.2631421e-01 ( -8.880eV) + -3.4220877e-01 ( -9.312eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 -0.0000 ) +spin down = ( 0.0000 -0.0000 -0.0000 ) + total = ( 0.0000 -0.0000 -0.0000 ) +ionic = ( 0.0000 0.0000 47.3368 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0001 0.0000 2556.1878 ) au +|mu| = 2556.1878 au ( 6496.8070 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.226e-01 + main loop : 8.323e+00 + epilogue : 2.219e-03 + total : 8.648e+00 + cputime/step: 8.572e-03 ( 971 evaluations, 241 linesearches) + + Time spent doing total step percent + total time 1.073199e+01 1.105251e-02 100.00% + total FFT time 4.945736e+00 5.093446e-03 46.08% + lagrange multipliers 8.980556e-02 9.248770e-05 0.84% + local potentials 1.234820e-04 1.271699e-07 0.00% + non-local potentials 8.239903e-01 8.485997e-04 7.68% + ffm_dgemm 2.899092e-01 2.985676e-04 2.70% + fmf_dgemm 6.240114e-01 6.426482e-04 5.81% + m_diagonalize 1.887037e-02 1.943396e-05 0.18% + mmm_multiply 5.945749e-03 6.123325e-06 0.06% + SCVtrans 2.362329e-03 2.432883e-06 0.02% + + >>> job completed at Wed Mar 22 13:23:30 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:23:30 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + converting .... psi:7 spin:1 + converting .... psi:8 spin:1 + converting .... psi:9 spin:1 + converting .... psi:10 spin:1 + converting .... psi:11 spin:1 + converting .... psi:12 spin:1 + converting .... psi:13 spin:1 + converting .... psi:14 spin:1 + converting .... psi:15 spin:1 + converting .... psi:16 spin:1 + converting .... psi:17 spin:1 + converting .... psi:18 spin:1 + converting .... psi:19 spin:1 + converting .... psi:20 spin:1 + converting .... psi:21 spin:1 + converting .... psi:22 spin:1 + converting .... psi:23 spin:1 + converting .... psi:24 spin:1 + converting .... psi:25 spin:1 + converting .... psi:26 spin:1 + converting .... psi:27 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.778 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 9 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 28.34589 ) - atomic mass = 183.951 + 2 W ( 0.00000 0.00000 33.09361 ) - atomic mass = 183.951 + 3 W ( 0.00000 0.00000 37.84133 ) - atomic mass = 183.951 + 4 W ( 0.00000 0.00000 42.58905 ) - atomic mass = 183.951 + 5 W ( 0.00000 0.00000 47.33677 ) - atomic mass = 183.951 + 6 W ( 0.00000 0.00000 52.08449 ) - atomic mass = 183.951 + 7 W ( 0.00000 0.00000 56.83220 ) - atomic mass = 183.951 + 8 W ( 0.00000 0.00000 61.57992 ) - atomic mass = 183.951 + 9 W ( 0.00000 0.00000 66.32764 ) - atomic mass = 183.951 + G.C. ( 0.00000 0.00000 47.33677 ) + C.O.M. ( 0.00000 0.00000 47.33677 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 27 ( 27 per task) down = 27 ( 27 per task) + + supercell: + volume = 2134.02 + lattice: a1 = < 4.748 0.000 0.000 > + a2 = < 0.000 4.748 0.000 > + a3 = < 0.000 0.000 94.674 > + reciprocal: b1 = < 1.323 0.000 0.000 > + b2 = < 0.000 1.323 0.000 > + b3 = < 0.000 0.000 0.066 > + lattice: a = 4.748 b = 4.748 c = 94.674 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 12 x 12 x 192 ( 4574 waves 4574 per task) + wavefnc cutoff = 10.000 fft = 12 x 12 x 192 ( 1654 waves 1654 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 12 x 12 x 192 ( 4574 waves 4574 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz =-28.56716969 (alpha =-46.05004769 rs = 7.98674752) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:23:31 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -9.275052119381e+01 -2.122242e-03 2.935377e-05 + 20 -9.275868040192e+01 -9.515326e-05 2.529918e-06 + 30 -9.275878712055e+01 -1.142202e-06 1.213725e-08 + 40 -9.275883858492e+01 -3.931136e-05 2.900787e-06 + 50 -9.275989368099e+01 -1.676866e-04 3.620223e-06 + 60 -9.276172965263e+01 -1.366180e-04 1.437493e-06 + 70 -9.276242641237e+01 -4.950588e-05 9.514774e-07 + 80 -9.276275885983e+01 -2.351096e-05 4.450692e-07 + 90 -9.276288269800e+01 -6.609562e-06 1.250224e-07 + 100 -9.276292451479e+01 -2.485196e-06 4.417831e-08 + 110 -9.276293769116e+01 -6.446969e-07 1.169540e-08 + 120 -9.276294176248e+01 -2.348768e-07 4.151375e-09 + 130 -9.276294233017e+01 -9.807081e-08 1.296479e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:23:41 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 27.00000 down= 27.00000 (real space) + + + total energy : -9.2762942330e+01 ( -1.03070e+01 /ion) + total orbital energy: -5.0623378840e+00 ( -1.87494e-01 /electron) + hartree energy : 1.9260817620e+03 ( 7.13364e+01 /electron) + exc-corr energy : -4.3777835977e+01 ( -1.62140e+00 /electron) + ion-ion energy : 1.8531856136e+03 ( 2.05910e+02 /ion) + + kinetic (planewave) : 5.2807679120e+01 ( 1.95584e+00 /electron) + V_local (planewave) : -3.8274779701e+03 ( -1.41758e+02 /electron) + V_nl (planewave) : -5.3582190935e+01 ( -1.98453e+00 /electron) + V_Coul (planewave) : 3.8521635239e+03 ( 1.42673e+02 /electron) + V_xc (planewave) : -2.8973379949e+01 ( -1.07309e+00 /electron) + Viral Coefficient : -1.0958636692e+00 + + orbital energy: + 1.0091573e-01 ( 2.746eV) + 4.2336667e-02 ( 1.152eV) + 2.1250054e-02 ( 0.578eV) + -4.9936494e-03 ( -0.136eV) + -3.0518213e-02 ( -0.830eV) + -3.4502515e-02 ( -0.939eV) + -4.1369266e-02 ( -1.126eV) + -5.3099040e-02 ( -1.445eV) + -5.7197969e-02 ( -1.556eV) + -5.8820459e-02 ( -1.601eV) + -6.6577151e-02 ( -1.812eV) + -6.8252501e-02 ( -1.857eV) + -7.4315282e-02 ( -2.022eV) + -9.2483451e-02 ( -2.517eV) + -9.7091101e-02 ( -2.642eV) + -9.8701112e-02 ( -2.686eV) + -9.9172297e-02 ( -2.699eV) + -1.1503130e-01 ( -3.130eV) + -1.2350704e-01 ( -3.361eV) + -1.2461151e-01 ( -3.391eV) + -1.3767779e-01 ( -3.746eV) + -1.5539558e-01 ( -4.229eV) + -1.8177422e-01 ( -4.946eV) + -2.1054366e-01 ( -5.729eV) + -2.3653121e-01 ( -6.436eV) + -2.6484631e-01 ( -7.207eV) + -2.6865877e-01 ( -7.311eV) + +== Center of Charge == + +spin up = ( 0.0037 0.0007 0.0001 ) +spin down = ( 0.0037 0.0007 0.0001 ) + total = ( 0.0037 0.0007 0.0001 ) +ionic = ( 0.0000 0.0000 47.3368 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.2017 -0.0359 2556.1810 ) au +|mu| = 2556.1810 au ( 6496.7896 Debye ) + + + Ion Forces (au): + 1 W ( -0.00665 -0.00100 -0.21569 ) + 2 W ( 0.00352 0.00053 -0.00769 ) + 3 W ( 0.00252 0.00038 -0.00345 ) + 4 W ( 0.00056 0.00009 0.00018 ) + 5 W ( 0.00014 0.00003 -0.00010 ) + 6 W ( 0.00056 0.00011 -0.00037 ) + 7 W ( 0.00249 0.00051 0.00324 ) + 8 W ( 0.00347 0.00072 0.00752 ) + 9 W ( -0.00655 -0.00135 0.21561 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.936e-01 + main loop : 1.056e+01 + epilogue : 2.361e-02 + total : 1.107e+01 + cputime/step: 2.405e-02 ( 439 evaluations, 124 linesearches) + + Time spent doing total step percent + total time 2.181488e+01 4.969221e-02 100.00% + total FFT time 1.065601e+01 2.427338e-02 48.85% + lagrange multipliers 1.394519e-01 3.176582e-04 0.64% + local potentials 4.858950e-04 1.106822e-06 0.00% + non-local potentials 1.944448e+00 4.429267e-03 8.91% + ffm_dgemm 7.140117e-01 1.626450e-03 3.27% + fmf_dgemm 1.488984e+00 3.391762e-03 6.83% + m_diagonalize 2.703476e-02 6.158259e-05 0.12% + mmm_multiply 8.455387e-03 1.926056e-05 0.04% + SCVtrans 3.325962e-03 7.576223e-06 0.02% + + >>> job completed at Wed Mar 22 13:23:41 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.w.bcc.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.w.bcc.1 new file mode 100644 index 0000000000..f348b0cdbf --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.w.bcc.1 @@ -0,0 +1,66 @@ + + read_data data.${datafile} + read_data data.w.bcc +Reading data file ... + orthogonal box = (0 0 0) to (3.1654062 3.1654062 3.1654062) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2 atoms + read_data CPU = 0.001 seconds + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W connect no + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.${datafile}.$p id x y z fx fy fz + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +Per MPI rank memory allocation (min/avg/max) = 2.301 | 2.301 | 2.301 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 -548.43494 0 +Loop time of 5.15e-07 on 1 procs for 0 steps with 2 atoms + +194.2% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.15e-07 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 33 ave 33 max 33 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + clear + +next datafile + +jump SELF loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.${datafile}.$p + log log.series.w.diamond.$p + log log.series.w.diamond.1 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.w.diamond.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.w.diamond.1 new file mode 100644 index 0000000000..9e97275b88 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.w.diamond.1 @@ -0,0 +1,66 @@ + + read_data data.${datafile} + read_data data.w.diamond +Reading data file ... + orthogonal box = (0 0 0) to (2.8200564 2.8200564 3.988162) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4 atoms + read_data CPU = 0.000 seconds + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W connect no + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.${datafile}.$p id x y z fx fy fz + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +Per MPI rank memory allocation (min/avg/max) = 2.301 | 2.301 | 2.301 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 -984.24541 0 +Loop time of 6.97e-07 on 1 procs for 0 steps with 4 atoms + +143.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 6.97e-07 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 55 ave 55 max 55 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + clear + +next datafile + +jump SELF loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.${datafile}.$p + log log.series.w.sc_001.$p + log log.series.w.sc_001.1 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.w.sc_001.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.w.sc_001.1 new file mode 100644 index 0000000000..d093e5b15b --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.w.sc_001.1 @@ -0,0 +1,60 @@ + + read_data data.${datafile} + read_data data.w.sc_001 +Reading data file ... + orthogonal box = (0 0 0) to (2.5123846 2.5123846 50.099077) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 9 atoms + read_data CPU = 0.000 seconds + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W connect no + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.${datafile}.$p id x y z fx fy fz + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +Per MPI rank memory allocation (min/avg/max) = 2.302 | 2.302 | 2.302 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 -2524.2082 0 +Loop time of 6.96e-07 on 1 procs for 0 steps with 9 atoms + +143.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 6.96e-07 | | |100.00 + +Nlocal: 9 ave 9 max 9 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 27 ave 27 max 27 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + clear + +next datafile + +jump SELF loop + +mdi exit +Total wall time: 0:00:24 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.water.pwdft.qmmm.mpi.2 b/examples/QUANTUM/NWChem/log.22Mar23.water.pwdft.qmmm.mpi.2 new file mode 100644 index 0000000000..d60a5c0730 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.water.pwdft.qmmm.mpi.2 @@ -0,0 +1,3152 @@ + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:17:46 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + generating 1d pseudopotential file: ./O.psp + generating 1d pseudopotential file: ./H.psp + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + writing formatted psp filename: ./O.vpp + + writing formatted psp filename: ./H.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 8.00000 norm=8.87321 corrected norm=8.00000 (error=0.87321) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06269 ) - atomic mass = 15.995 + 2 H ( 1.51755 0.69756 -0.96690 ) - atomic mass = 1.008 + 3 H ( -0.61524 -1.26531 -0.92324 ) - atomic mass = 1.008 + G.C. ( 0.40254 -0.22258 -0.60915 ) + C.O.M. ( 0.32163 -0.12057 -0.05011 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 54 x 54 x 54 ( 37447 waves 18724 per task) + wavefnc cutoff = 10.000 fft = 54 x 54 x 54 ( 13373 waves 6687 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 54 x 54 x 54 ( 37447 waves 18724 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:17:46 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 7.089050560355e+00 -3.582537e+00 6.691960e-04 + 20 -1.361280767460e+01 -6.011694e-01 7.883683e-03 + 30 -1.520563524147e+01 -6.939811e-02 8.410800e-04 + 40 -1.621678465147e+01 -2.325456e-02 3.928303e-04 + 50 -1.630501568133e+01 -6.649672e-04 3.407175e-05 + 60 -1.630527117024e+01 -6.605818e-07 7.042042e-09 + 70 -1.630527201766e+01 -3.772506e-09 2.820925e-11 + 80 -1.630527202296e+01 -9.484040e-10 1.063105e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:17:55 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -1.6305272023e+01 ( -5.43509e+00 /ion) + total orbital energy: -4.4097516270e+00 ( -1.10244e+00 /electron) + hartree energy : 1.6681840243e+01 ( 4.17046e+00 /electron) + exc-corr energy : -4.0100831603e+00 ( -1.00252e+00 /electron) + ion-ion energy : 3.5966388474e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 9.8614765175e+00 ( 2.46537e+00 /electron) + V_local (planewave) : -4.2645329892e+01 ( -1.06613e+01 /electron) + V_nl (planewave) : 2.1018542134e-01 ( 5.25464e-02 /electron) + V_Coul (planewave) : 3.3363680486e+01 ( 8.34092e+00 /electron) + V_xc (planewave) : -5.1997641601e+00 ( -1.29994e+00 /electron) + Viral Coefficient : -1.4471695105e+00 + + orbital energy: + -2.5264288e-01 ( -6.875eV) + -3.5265246e-01 ( -9.596eV) + -5.0406233e-01 ( -13.716eV) + -1.0955181e+00 ( -29.811eV) + +== Center of Charge == + +spin up = ( 0.3337 -0.1357 -0.1342 ) +spin down = ( 0.3337 -0.1357 -0.1342 ) + total = ( 0.3337 -0.1357 -0.1342 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0649 -0.0820 -0.4407 ) au +|mu| = 0.4529 au ( 1.1511 Debye ) + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.416 6.000 -0.416 + 2 H -0.792 1.000 0.208 + 3 H -0.792 1.000 0.208 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -0.083 -2.968 -3.365 + 2 H 1.000 -0.973 1.287 -1.106 + 3 H 1.000 -0.969 1.282 -1.104 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.708e-01 + main loop : 9.289e+00 + epilogue : 1.045e-02 + total : 9.470e+00 + cputime/step: 2.894e-02 ( 321 evaluations, 74 linesearches) + + Time spent doing total step percent + total time 9.474797e+00 2.951650e-02 100.00% + total FFT time 4.701573e+00 1.464664e-02 49.62% + lagrange multipliers 6.452029e-03 2.009978e-05 0.07% + local potentials 4.972720e-04 1.549134e-06 0.01% + non-local potentials 2.758520e-01 8.593519e-04 2.91% + ffm_dgemm 4.302740e-02 1.340417e-04 0.45% + fmf_dgemm 8.837429e-02 2.753093e-04 0.93% + m_diagonalize 5.491270e-04 1.710676e-06 0.01% + mmm_multiply 5.458400e-05 1.700436e-07 0.00% + SCVtrans 2.298030e-04 7.158972e-07 0.00% + + >>> job completed at Wed Mar 22 13:17:55 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:17:55 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + writing formatted psp filename: ./O.vpp + + writing formatted psp filename: ./H.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06269 ) - atomic mass = 15.995 + 2 H ( 1.51755 0.69756 -0.96690 ) - atomic mass = 1.008 + 3 H ( -0.61524 -1.26531 -0.92324 ) - atomic mass = 1.008 + G.C. ( 0.40254 -0.22258 -0.60915 ) + C.O.M. ( 0.32163 -0.12057 -0.05011 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 40.000 fft = 80 x 80 x 80 ( 106048 waves 53024 per task) + wavefnc cutoff = 20.000 fft = 80 x 80 x 80 ( 37447 waves 18724 per task) + + Ewald parameters: + energy cutoff = 40.000 fft = 80 x 80 x 80 ( 106048 waves 53024 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:17:56 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.709552616063e+01 -9.067013e-04 1.096191e-05 + 20 -1.709727426392e+01 -1.254198e-05 1.221740e-07 + 30 -1.709728930760e+01 -1.755586e-07 2.870571e-09 + 40 -1.709728957060e+01 -2.322675e-09 1.887065e-11 + 50 -1.709728957412e+01 -8.859047e-10 2.923518e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:18:13 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -1.7097289574e+01 ( -5.69910e+00 /ion) + total orbital energy: -4.0997000514e+00 ( -1.02493e+00 /electron) + hartree energy : 1.7847982432e+01 ( 4.46200e+00 /electron) + exc-corr energy : -4.2204935359e+00 ( -1.05512e+00 /electron) + ion-ion energy : 3.5966388474e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 1.2079267853e+01 ( 3.01982e+00 /electron) + V_local (planewave) : -4.5359049925e+01 ( -1.13398e+01 /electron) + V_nl (planewave) : -1.0416352451e+00 ( -2.60409e-01 /electron) + V_Coul (planewave) : 3.5695964864e+01 ( 8.92399e+00 /electron) + V_xc (planewave) : -5.4742475975e+00 ( -1.36856e+00 /electron) + Viral Coefficient : -1.3393997137e+00 + + orbital energy: + -2.6700325e-01 ( -7.266eV) + -3.3720556e-01 ( -9.176eV) + -5.0189188e-01 ( -13.657eV) + -9.4374933e-01 ( -25.681eV) + +== Center of Charge == + +spin up = ( 0.3298 -0.1310 -0.1068 ) +spin down = ( 0.3298 -0.1310 -0.1068 ) + total = ( 0.3298 -0.1310 -0.1068 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0958 -0.1200 -0.6599 ) au +|mu| = 0.6776 au ( 1.7221 Debye ) + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.631 6.000 -0.631 + 2 H -0.684 1.000 0.316 + 3 H -0.685 1.000 0.315 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -0.775 -2.618 -3.238 + 2 H 1.000 -0.768 0.898 -0.814 + 3 H 1.000 -0.766 0.895 -0.814 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.014e-01 + main loop : 1.748e+01 + epilogue : 3.418e-02 + total : 1.771e+01 + cputime/step: 1.142e-01 ( 153 evaluations, 43 linesearches) + + Time spent doing total step percent + total time 2.726710e+01 1.782163e-01 100.00% + total FFT time 1.385444e+01 9.055188e-02 50.81% + lagrange multipliers 1.421041e-02 9.287850e-05 0.05% + local potentials 2.017550e-03 1.318660e-05 0.01% + non-local potentials 6.631697e-01 4.334442e-03 2.43% + ffm_dgemm 1.226991e-01 8.019550e-04 0.45% + fmf_dgemm 2.455101e-01 1.604641e-03 0.90% + m_diagonalize 9.172850e-04 5.995327e-06 0.00% + mmm_multiply 9.698200e-05 6.338693e-07 0.00% + SCVtrans 3.681870e-04 2.406451e-06 0.00% + + >>> job completed at Wed Mar 22 13:18:13 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:18:13 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03217 + APC u: 2 0.01847 + APC u: 3 0.01917 + - self-consistent + + writing formatted psp filename: ./O.vpp + + writing formatted psp filename: ./H.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06269 ) - atomic mass = 15.995 + 2 H ( 1.51755 0.69756 -0.96690 ) - atomic mass = 1.008 + 3 H ( -0.61524 -1.26531 -0.92324 ) - atomic mass = 1.008 + G.C. ( 0.40254 -0.22258 -0.60915 ) + C.O.M. ( 0.32163 -0.12057 -0.05011 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:18:13 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.719850750633e+01 -7.489611e-05 1.916852e-06 + 20 -1.719866545101e+01 -1.621992e-06 1.219779e-08 + 30 -1.719867005773e+01 -6.392141e-08 5.380553e-10 + 40 -1.719867026700e+01 -2.809305e-09 2.902516e-11 + 50 -1.719867027685e+01 -8.940333e-10 2.138434e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:18:51 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032168321 0.018471985 0.019170642 + + APC Point Charges: + -0.742594436 0.372215878 0.370378558 + + + total energy : -1.7198670277e+01 ( -5.73289e+00 /ion) + total orbital energy: -4.1185950705e+00 ( -1.02965e+00 /electron) + hartree energy : 1.8012769231e+01 ( 4.50319e+00 /electron) + exc-corr energy : -4.2447746684e+00 ( -1.06119e+00 /electron) + APC energy : -9.9120556529e-03 ( -3.30402e-03 /ion) + ion-ion energy : 3.5966383352e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 1.2411625114e+01 ( 3.10291e+00 /electron) + V_local (planewave) : -4.5793490062e+01 ( -1.14484e+01 /electron) + V_nl (planewave) : -1.2574896366e+00 ( -3.14372e-01 /electron) + V_Coul (planewave) : 3.6025538461e+01 ( 9.00638e+00 /electron) + V_xc (planewave) : -5.5047789472e+00 ( -1.37619e+00 /electron) + K.S. V_APC energy : -8.5963465868e-02 ( -2.86545e-02 /ion) + Viral Coefficient : -1.3318336666e+00 + + orbital energy: + -2.7467713e-01 ( -7.474eV) + -3.4392777e-01 ( -9.359eV) + -5.0664594e-01 ( -13.787eV) + -9.3404670e-01 ( -25.417eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0913 ) +spin down = ( 0.3274 -0.1283 -0.0913 ) + total = ( 0.3274 -0.1283 -0.0913 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1153 -0.1410 -0.7838 ) au +|mu| = 0.8046 au ( 2.0451 Debye ) + + + Ion Forces (au): + 1 O ( 0.00014 -0.00159 0.00561 ) + 2 H ( -0.00082 -0.00158 -0.00230 ) + 3 H ( 0.00231 0.00170 -0.00152 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032168321 0.018471985 0.019170642 + + APC Point Charges: + -0.742594436 0.372215878 0.370378558 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.097 -2.076 -3.569 + 2 H 1.000 -0.718 0.776 -0.685 + 3 H 1.000 -0.718 0.778 -0.690 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.146e-01 + main loop : 3.791e+01 + epilogue : 9.140e-02 + total : 3.832e+01 + cputime/step: 2.399e-01 ( 158 evaluations, 46 linesearches) + + Time spent doing total step percent + total time 6.563998e+01 4.154429e-01 100.00% + total FFT time 3.258009e+01 2.062031e-01 49.63% + lagrange multipliers 3.072189e-02 1.944423e-04 0.05% + local potentials 2.950571e-01 1.867450e-03 0.45% + non-local potentials 1.418041e+00 8.974943e-03 2.16% + ffm_dgemm 2.993915e-01 1.894883e-03 0.46% + fmf_dgemm 6.095285e-01 3.857775e-03 0.93% + m_diagonalize 1.307605e-03 8.275981e-06 0.00% + mmm_multiply 1.494250e-04 9.457278e-07 0.00% + SCVtrans 5.338350e-04 3.378703e-06 0.00% + + >>> job completed at Wed Mar 22 13:18:51 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:18:51 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03222 + APC u: 2 0.01845 + APC u: 3 0.01924 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30503 -0.09919 0.06234 ) - atomic mass = 15.995 + 2 H ( 1.52203 0.69367 -0.97143 ) - atomic mass = 1.008 + 3 H ( -0.61843 -1.26564 -0.91994 ) - atomic mass = 1.008 + G.C. ( 0.40288 -0.22372 -0.60968 ) + C.O.M. ( 0.32146 -0.12010 -0.05049 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:18:52 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719868650088e+01 -1.191274e-07 1.696566e-09 + 20 -1.719868671143e+01 -2.961066e-09 1.371379e-10 + 30 -1.719868671344e+01 -8.149925e-10 3.387972e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:19:08 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032223202 0.018452127 0.019238906 + + APC Point Charges: + -0.742376012 0.372052606 0.370323406 + + + total energy : -1.7198686713e+01 ( -5.73290e+00 /ion) + total orbital energy: -4.1166502885e+00 ( -1.02916e+00 /electron) + hartree energy : 1.8007018470e+01 ( 4.50175e+00 /electron) + exc-corr energy : -4.2437902824e+00 ( -1.06095e+00 /electron) + APC energy : -9.9319531287e-03 ( -3.31065e-03 /ion) + ion-ion energy : 3.5890677515e+00 ( 1.19636e+00 /ion) + + kinetic (planewave) : 1.2407479136e+01 ( 3.10187e+00 /electron) + V_local (planewave) : -4.5778699818e+01 ( -1.14447e+01 /electron) + V_nl (planewave) : -1.2559710907e+00 ( -3.13993e-01 /electron) + V_Coul (planewave) : 3.6014036940e+01 ( 9.00351e+00 /electron) + V_xc (planewave) : -5.5034954556e+00 ( -1.37587e+00 /electron) + K.S. V_APC energy : -8.6141073670e-02 ( -2.87137e-02 /ion) + Viral Coefficient : -1.3317878067e+00 + + orbital energy: + -2.7460161e-01 ( -7.472eV) + -3.4383641e-01 ( -9.356eV) + -5.0628239e-01 ( -13.777eV) + -9.3360475e-01 ( -25.405eV) + +== Center of Charge == + +spin up = ( 0.3272 -0.1280 -0.0917 ) +spin down = ( 0.3272 -0.1280 -0.0917 ) + total = ( 0.3272 -0.1280 -0.0917 ) +ionic = ( 0.3417 -0.1459 -0.1897 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1158 -0.1433 -0.7837 ) au +|mu| = 0.8051 au ( 2.0461 Debye ) + + + Ion Forces (au): + 1 O ( 0.00121 -0.00087 0.00470 ) + 2 H ( -0.00200 -0.00237 -0.00137 ) + 3 H ( 0.00241 0.00177 -0.00154 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032223202 0.018452127 0.019238906 + + APC Point Charges: + -0.742376012 0.372052606 0.370323406 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.742 6.000 -0.742 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.096 -2.076 -3.570 + 2 H 1.000 -0.717 0.776 -0.686 + 3 H 1.000 -0.719 0.780 -0.690 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.117e-01 + main loop : 1.658e+01 + epilogue : 9.209e-02 + total : 1.689e+01 + cputime/step: 2.403e-01 ( 69 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 8.255932e+01 1.196512e+00 100.00% + total FFT time 4.073910e+01 5.904218e-01 49.35% + lagrange multipliers 3.072189e-02 4.452448e-04 0.04% + local potentials 4.253197e-01 6.164053e-03 0.52% + non-local potentials 1.754934e+00 2.543383e-02 2.13% + ffm_dgemm 3.786676e-01 5.487937e-03 0.46% + fmf_dgemm 7.828753e-01 1.134602e-02 0.95% + m_diagonalize 1.522452e-03 2.206452e-05 0.00% + mmm_multiply 1.707430e-04 2.474536e-06 0.00% + SCVtrans 6.125190e-04 8.877087e-06 0.00% + + >>> job completed at Wed Mar 22 13:19:08 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:19:08 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03229 + APC u: 2 0.01844 + APC u: 3 0.01931 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30476 -0.09839 0.06200 ) - atomic mass = 15.995 + 2 H ( 1.52650 0.68976 -0.97599 ) - atomic mass = 1.008 + 3 H ( -0.62160 -1.26596 -0.91667 ) - atomic mass = 1.008 + G.C. ( 0.40322 -0.22486 -0.61022 ) + C.O.M. ( 0.32130 -0.11963 -0.05087 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:19:09 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719870171703e+01 -1.219497e-07 1.764004e-09 + 20 -1.719870193981e+01 -3.368982e-09 1.558810e-10 + 30 -1.719870194210e+01 -9.363497e-10 3.900300e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:19:25 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032291213 0.018438825 0.019314020 + + APC Point Charges: + -0.742099302 0.371855945 0.370243357 + + + total energy : -1.7198701942e+01 ( -5.73290e+00 /ion) + total orbital energy: -4.1147470461e+00 ( -1.02869e+00 /electron) + hartree energy : 1.8001173039e+01 ( 4.50029e+00 /electron) + exc-corr energy : -4.2427911326e+00 ( -1.06070e+00 /electron) + APC energy : -9.9558122358e-03 ( -3.31860e-03 /ion) + ion-ion energy : 3.5814159310e+00 ( 1.19381e+00 /ion) + + kinetic (planewave) : 1.2403251297e+01 ( 3.10081e+00 /electron) + V_local (planewave) : -4.5763742197e+01 ( -1.14409e+01 /electron) + V_nl (planewave) : -1.2544095856e+00 ( -3.13602e-01 /electron) + V_Coul (planewave) : 3.6002346078e+01 ( 9.00059e+00 /electron) + V_xc (planewave) : -5.5021926385e+00 ( -1.37555e+00 /electron) + K.S. V_APC energy : -8.6356518226e-02 ( -2.87855e-02 /ion) + Viral Coefficient : -1.3317474545e+00 + + orbital energy: + -2.7453321e-01 ( -7.470eV) + -3.4375720e-01 ( -9.354eV) + -5.0591516e-01 ( -13.767eV) + -9.3316795e-01 ( -25.393eV) + +== Center of Charge == + +spin up = ( 0.3271 -0.1276 -0.0921 ) +spin down = ( 0.3271 -0.1276 -0.0921 ) + total = ( 0.3271 -0.1276 -0.0921 ) +ionic = ( 0.3417 -0.1458 -0.1901 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1164 -0.1456 -0.7836 ) au +|mu| = 0.8054 au ( 2.0471 Debye ) + + + Ion Forces (au): + 1 O ( 0.00229 -0.00020 0.00378 ) + 2 H ( -0.00318 -0.00315 -0.00044 ) + 3 H ( 0.00250 0.00183 -0.00155 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032291213 0.018438825 0.019314020 + + APC Point Charges: + -0.742099302 0.371855945 0.370243357 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.742 6.000 -0.742 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.095 -2.076 -3.571 + 2 H 1.000 -0.716 0.776 -0.687 + 3 H 1.000 -0.720 0.781 -0.691 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.148e-01 + main loop : 1.690e+01 + epilogue : 9.273e-02 + total : 1.721e+01 + cputime/step: 2.414e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 9.979319e+01 1.425617e+00 100.00% + total FFT time 4.905785e+01 7.008264e-01 49.16% + lagrange multipliers 3.072189e-02 4.388842e-04 0.03% + local potentials 5.595579e-01 7.993685e-03 0.56% + non-local potentials 2.095285e+00 2.993264e-02 2.10% + ffm_dgemm 4.583615e-01 6.548022e-03 0.46% + fmf_dgemm 9.560158e-01 1.365737e-02 0.96% + m_diagonalize 1.729009e-03 2.470013e-05 0.00% + mmm_multiply 1.919260e-04 2.741800e-06 0.00% + SCVtrans 7.101920e-04 1.014560e-05 0.00% + + >>> job completed at Wed Mar 22 13:19:26 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:19:26 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03237 + APC u: 2 0.01843 + APC u: 3 0.01940 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30449 -0.09760 0.06166 ) - atomic mass = 15.995 + 2 H ( 1.53096 0.68583 -0.98057 ) - atomic mass = 1.008 + 3 H ( -0.62475 -1.26628 -0.91343 ) - atomic mass = 1.008 + G.C. ( 0.40357 -0.22602 -0.61078 ) + C.O.M. ( 0.32113 -0.11916 -0.05124 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:19:26 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719871563015e+01 -1.218310e-07 1.769858e-09 + 20 -1.719871585343e+01 -3.402761e-09 1.567384e-10 + 30 -1.719871585576e+01 -9.502941e-10 3.917663e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:19:43 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032372199 0.018432048 0.019395932 + + APC Point Charges: + -0.741841140 0.371670396 0.370170744 + + + total energy : -1.7198715856e+01 ( -5.73291e+00 /ion) + total orbital energy: -4.1128639060e+00 ( -1.02822e+00 /electron) + hartree energy : 1.7995291172e+01 ( 4.49882e+00 /electron) + exc-corr energy : -4.2417862685e+00 ( -1.06045e+00 /electron) + APC energy : -9.9845760943e-03 ( -3.32819e-03 /ion) + ion-ion energy : 3.5737175467e+00 ( 1.19124e+00 /ion) + + kinetic (planewave) : 1.2399002379e+01 ( 3.09975e+00 /electron) + V_local (planewave) : -4.5748727380e+01 ( -1.14372e+01 /electron) + V_nl (planewave) : -1.2528389227e+00 ( -3.13210e-01 /electron) + V_Coul (planewave) : 3.5990582344e+01 ( 8.99765e+00 /electron) + V_xc (planewave) : -5.5008823261e+00 ( -1.37522e+00 /electron) + K.S. V_APC energy : -8.6610194056e-02 ( -2.88701e-02 /ion) + Viral Coefficient : -1.3317092602e+00 + + orbital energy: + -2.7446845e-01 ( -7.469eV) + -3.4368652e-01 ( -9.352eV) + -5.0554322e-01 ( -13.757eV) + -9.3273377e-01 ( -25.381eV) + +== Center of Charge == + +spin up = ( 0.3270 -0.1273 -0.0926 ) +spin down = ( 0.3270 -0.1273 -0.0926 ) + total = ( 0.3270 -0.1273 -0.0926 ) +ionic = ( 0.3416 -0.1458 -0.1905 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1169 -0.1479 -0.7835 ) au +|mu| = 0.8059 au ( 2.0482 Debye ) + + + Ion Forces (au): + 1 O ( 0.00335 0.00044 0.00285 ) + 2 H ( -0.00435 -0.00391 0.00049 ) + 3 H ( 0.00260 0.00191 -0.00155 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032372199 0.018432048 0.019395932 + + APC Point Charges: + -0.741841140 0.371670396 0.370170744 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.742 6.000 -0.742 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.094 -2.077 -3.571 + 2 H 1.000 -0.716 0.776 -0.688 + 3 H 1.000 -0.720 0.783 -0.692 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.127e-01 + main loop : 1.716e+01 + epilogue : 1.025e-01 + total : 1.748e+01 + cputime/step: 2.488e-01 ( 69 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.173010e+02 1.700014e+00 100.00% + total FFT time 5.755049e+01 8.340650e-01 49.06% + lagrange multipliers 3.072189e-02 4.452448e-04 0.03% + local potentials 6.984826e-01 1.012294e-02 0.60% + non-local potentials 2.440140e+00 3.536435e-02 2.08% + ffm_dgemm 5.394126e-01 7.817575e-03 0.46% + fmf_dgemm 1.136790e+00 1.647522e-02 0.97% + m_diagonalize 1.997850e-03 2.895435e-05 0.00% + mmm_multiply 2.168020e-04 3.142058e-06 0.00% + SCVtrans 8.028170e-04 1.163503e-05 0.00% + + >>> job completed at Wed Mar 22 13:19:43 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:19:43 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03247 + APC u: 2 0.01843 + APC u: 3 0.01948 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30423 -0.09680 0.06133 ) - atomic mass = 15.995 + 2 H ( 1.53539 0.68185 -0.98518 ) - atomic mass = 1.008 + 3 H ( -0.62787 -1.26659 -0.91023 ) - atomic mass = 1.008 + G.C. ( 0.40391 -0.22718 -0.61136 ) + C.O.M. ( 0.32096 -0.11869 -0.05162 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:19:43 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719872820987e+01 -1.215314e-07 1.769459e-09 + 20 -1.719872843272e+01 -3.399670e-09 1.562326e-10 + 30 -1.719872843505e+01 -9.484324e-10 3.915468e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:20:01 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032465951 0.018431736 0.019484558 + + APC Point Charges: + -0.741609837 0.371499653 0.370110183 + + + total energy : -1.7198728435e+01 ( -5.73291e+00 /ion) + total orbital energy: -4.1110073728e+00 ( -1.02775e+00 /electron) + hartree energy : 1.7989401156e+01 ( 4.49735e+00 /electron) + exc-corr energy : -4.2407804478e+00 ( -1.06020e+00 /electron) + APC energy : -1.0018252085e-02 ( -3.33942e-03 /ion) + ion-ion energy : 3.5660066499e+00 ( 1.18867e+00 /ion) + + kinetic (planewave) : 1.2394754030e+01 ( 3.09869e+00 /electron) + V_local (planewave) : -4.5733724837e+01 ( -1.14334e+01 /electron) + V_nl (planewave) : -1.2512681425e+00 ( -3.12817e-01 /electron) + V_Coul (planewave) : 3.5978802311e+01 ( 8.99470e+00 /electron) + V_xc (planewave) : -5.4995707345e+00 ( -1.37489e+00 /electron) + K.S. V_APC energy : -8.6901408886e-02 ( -2.89671e-02 /ion) + Viral Coefficient : -1.3316731710e+00 + + orbital energy: + -2.7440738e-01 ( -7.467eV) + -3.4362437e-01 ( -9.351eV) + -5.0516815e-01 ( -13.746eV) + -9.3230378e-01 ( -25.369eV) + +== Center of Charge == + +spin up = ( 0.3269 -0.1269 -0.0930 ) +spin down = ( 0.3269 -0.1269 -0.0930 ) + total = ( 0.3269 -0.1269 -0.0930 ) +ionic = ( 0.3416 -0.1457 -0.1909 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1175 -0.1502 -0.7835 ) au +|mu| = 0.8064 au ( 2.0494 Debye ) + + + Ion Forces (au): + 1 O ( 0.00441 0.00105 0.00191 ) + 2 H ( -0.00551 -0.00464 0.00141 ) + 3 H ( 0.00270 0.00198 -0.00155 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032465951 0.018431736 0.019484558 + + APC Point Charges: + -0.741609837 0.371499653 0.370110183 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.742 6.000 -0.742 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.092 -2.077 -3.572 + 2 H 1.000 -0.715 0.775 -0.689 + 3 H 1.000 -0.721 0.784 -0.693 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.413e-01 + main loop : 1.800e+01 + epilogue : 9.837e-02 + total : 1.834e+01 + cputime/step: 2.571e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.356781e+02 1.938258e+00 100.00% + total FFT time 6.649787e+01 9.499695e-01 49.01% + lagrange multipliers 3.072189e-02 4.388842e-04 0.02% + local potentials 8.408613e-01 1.201230e-02 0.62% + non-local potentials 2.797033e+00 3.995762e-02 2.06% + ffm_dgemm 6.265406e-01 8.950581e-03 0.46% + fmf_dgemm 1.324485e+00 1.892121e-02 0.98% + m_diagonalize 2.255655e-03 3.222364e-05 0.00% + mmm_multiply 2.451390e-04 3.501986e-06 0.00% + SCVtrans 8.983880e-04 1.283411e-05 0.00% + + >>> job completed at Wed Mar 22 13:20:01 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:20:01 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03257 + APC u: 2 0.01844 + APC u: 3 0.01958 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30396 -0.09600 0.06100 ) - atomic mass = 15.995 + 2 H ( 1.53978 0.67784 -0.98978 ) - atomic mass = 1.008 + 3 H ( -0.63097 -1.26689 -0.90706 ) - atomic mass = 1.008 + G.C. ( 0.40425 -0.22835 -0.61195 ) + C.O.M. ( 0.32080 -0.11822 -0.05199 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:20:02 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719873952441e+01 -1.209993e-07 1.761267e-09 + 20 -1.719873974629e+01 -3.384447e-09 1.553970e-10 + 30 -1.719873974860e+01 -9.436718e-10 3.898850e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:20:20 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032572202 0.018437800 0.019579779 + + APC Point Charges: + -0.741407334 0.371345217 0.370062118 + + + total energy : -1.7198739749e+01 ( -5.73291e+00 /ion) + total orbital energy: -4.1091860492e+00 ( -1.02730e+00 /electron) + hartree energy : 1.7983528229e+01 ( 4.49588e+00 /electron) + exc-corr energy : -4.2397779517e+00 ( -1.05994e+00 /electron) + APC energy : -1.0056746161e-02 ( -3.35225e-03 /ion) + ion-ion energy : 3.5583165560e+00 ( 1.18611e+00 /ion) + + kinetic (planewave) : 1.2390524480e+01 ( 3.09763e+00 /electron) + V_local (planewave) : -4.5718799386e+01 ( -1.14297e+01 /electron) + V_nl (planewave) : -1.2497041476e+00 ( -3.12426e-01 /electron) + V_Coul (planewave) : 3.5967056459e+01 ( 8.99176e+00 /electron) + V_xc (planewave) : -5.4982634541e+00 ( -1.37457e+00 /electron) + K.S. V_APC energy : -8.7229217678e-02 ( -2.90764e-02 /ion) + Viral Coefficient : -1.3316393956e+00 + + orbital energy: + -2.7435034e-01 ( -7.466eV) + -3.4357105e-01 ( -9.349eV) + -5.0479174e-01 ( -13.736eV) + -9.3187989e-01 ( -25.358eV) + +== Center of Charge == + +spin up = ( 0.3268 -0.1266 -0.0934 ) +spin down = ( 0.3268 -0.1266 -0.0934 ) + total = ( 0.3268 -0.1266 -0.0934 ) +ionic = ( 0.3416 -0.1456 -0.1914 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1180 -0.1526 -0.7835 ) au +|mu| = 0.8069 au ( 2.0509 Debye ) + + + Ion Forces (au): + 1 O ( 0.00544 0.00164 0.00098 ) + 2 H ( -0.00665 -0.00535 0.00233 ) + 3 H ( 0.00280 0.00206 -0.00154 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032572202 0.018437800 0.019579779 + + APC Point Charges: + -0.741407334 0.371345217 0.370062118 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.091 -2.077 -3.573 + 2 H 1.000 -0.714 0.775 -0.690 + 3 H 1.000 -0.722 0.785 -0.694 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.175e-01 + main loop : 1.829e+01 + epilogue : 9.952e-02 + total : 1.861e+01 + cputime/step: 2.651e-01 ( 69 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.543836e+02 2.237444e+00 100.00% + total FFT time 7.561437e+01 1.095860e+00 48.98% + lagrange multipliers 3.072189e-02 4.452448e-04 0.02% + local potentials 9.836006e-01 1.425508e-02 0.64% + non-local potentials 3.155264e+00 4.572846e-02 2.04% + ffm_dgemm 7.164388e-01 1.038317e-02 0.46% + fmf_dgemm 1.515947e+00 2.197024e-02 0.98% + m_diagonalize 2.581842e-03 3.741800e-05 0.00% + mmm_multiply 2.754650e-04 3.992246e-06 0.00% + SCVtrans 9.959470e-04 1.443401e-05 0.00% + + >>> job completed at Wed Mar 22 13:20:20 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:20:20 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03269 + APC u: 2 0.01845 + APC u: 3 0.01968 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30370 -0.09520 0.06067 ) - atomic mass = 15.995 + 2 H ( 1.54412 0.67378 -0.99439 ) - atomic mass = 1.008 + 3 H ( -0.63405 -1.26719 -0.90393 ) - atomic mass = 1.008 + G.C. ( 0.40459 -0.22954 -0.61255 ) + C.O.M. ( 0.32064 -0.11775 -0.05236 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:20:20 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719874972509e+01 -1.202287e-07 1.744875e-09 + 20 -1.719874994548e+01 -3.358913e-09 1.537448e-10 + 30 -1.719874994777e+01 -9.346657e-10 3.862702e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:20:38 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032690629 0.018450122 0.019681445 + + APC Point Charges: + -0.741234582 0.371207932 0.370026650 + + + total energy : -1.7198749948e+01 ( -5.73292e+00 /ion) + total orbital energy: -4.1074074957e+00 ( -1.02685e+00 /electron) + hartree energy : 1.7977697756e+01 ( 4.49442e+00 /electron) + exc-corr energy : -4.2387830902e+00 ( -1.05970e+00 /electron) + APC energy : -1.0099933573e-02 ( -3.36664e-03 /ion) + ion-ion energy : 3.5506797216e+00 ( 1.18356e+00 /ion) + + kinetic (planewave) : 1.2386331596e+01 ( 3.09658e+00 /electron) + V_local (planewave) : -4.5704015104e+01 ( -1.14260e+01 /electron) + V_nl (planewave) : -1.2481533873e+00 ( -3.12038e-01 /electron) + V_Coul (planewave) : 3.5955395512e+01 ( 8.98885e+00 /electron) + V_xc (planewave) : -5.4969661130e+00 ( -1.37424e+00 /electron) + K.S. V_APC energy : -8.7592493252e-02 ( -2.91975e-02 /ion) + Viral Coefficient : -1.3316080684e+00 + + orbital energy: + -2.7429757e-01 ( -7.464eV) + -3.4352675e-01 ( -9.348eV) + -5.0441561e-01 ( -13.726eV) + -9.3146382e-01 ( -25.347eV) + +== Center of Charge == + +spin up = ( 0.3267 -0.1262 -0.0938 ) +spin down = ( 0.3267 -0.1262 -0.0938 ) + total = ( 0.3267 -0.1262 -0.0938 ) +ionic = ( 0.3415 -0.1456 -0.1918 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1186 -0.1549 -0.7836 ) au +|mu| = 0.8075 au ( 2.0524 Debye ) + + + Ion Forces (au): + 1 O ( 0.00646 0.00219 0.00005 ) + 2 H ( -0.00778 -0.00604 0.00324 ) + 3 H ( 0.00291 0.00215 -0.00153 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032690629 0.018450122 0.019681445 + + APC Point Charges: + -0.741234582 0.371207932 0.370026650 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.090 -2.077 -3.574 + 2 H 1.000 -0.713 0.775 -0.691 + 3 H 1.000 -0.722 0.786 -0.694 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.109e-01 + main loop : 1.756e+01 + epilogue : 1.006e-01 + total : 1.787e+01 + cputime/step: 2.508e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.723082e+02 2.461546e+00 100.00% + total FFT time 8.432872e+01 1.204696e+00 48.94% + lagrange multipliers 3.072189e-02 4.388842e-04 0.02% + local potentials 1.120448e+00 1.600640e-02 0.65% + non-local potentials 3.506749e+00 5.009641e-02 2.04% + ffm_dgemm 8.015564e-01 1.145081e-02 0.47% + fmf_dgemm 1.696728e+00 2.423897e-02 0.98% + m_diagonalize 2.830670e-03 4.043814e-05 0.00% + mmm_multiply 3.002290e-04 4.288986e-06 0.00% + SCVtrans 1.083137e-03 1.547339e-05 0.00% + + >>> job completed at Wed Mar 22 13:20:38 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:20:38 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03282 + APC u: 2 0.01847 + APC u: 3 0.01979 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30343 -0.09439 0.06035 ) - atomic mass = 15.995 + 2 H ( 1.54840 0.66966 -0.99899 ) - atomic mass = 1.008 + 3 H ( -0.63710 -1.26748 -0.90083 ) - atomic mass = 1.008 + G.C. ( 0.40491 -0.23074 -0.61316 ) + C.O.M. ( 0.32047 -0.11729 -0.05273 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:20:38 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719875903611e+01 -1.191965e-07 1.720239e-09 + 20 -1.719875925446e+01 -3.321944e-09 1.519031e-10 + 30 -1.719875925672e+01 -9.223200e-10 3.814911e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:20:56 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032820855 0.018468557 0.019789376 + + APC Point Charges: + -0.741092724 0.371089271 0.370003454 + + + total energy : -1.7198759257e+01 ( -5.73292e+00 /ion) + total orbital energy: -4.1056786450e+00 ( -1.02642e+00 /electron) + hartree energy : 1.7971934649e+01 ( 4.49298e+00 /electron) + exc-corr energy : -4.2378000541e+00 ( -1.05945e+00 /electron) + APC energy : -1.0147675671e-02 ( -3.38256e-03 /ion) + ion-ion energy : 3.5431276392e+00 ( 1.18104e+00 /ion) + + kinetic (planewave) : 1.2382192937e+01 ( 3.09555e+00 /electron) + V_local (planewave) : -4.5689434243e+01 ( -1.14224e+01 /electron) + V_nl (planewave) : -1.2466224529e+00 ( -3.11656e-01 /electron) + V_Coul (planewave) : 3.5943869299e+01 ( 8.98597e+00 /electron) + V_xc (planewave) : -5.4956841849e+00 ( -1.37392e+00 /electron) + K.S. V_APC energy : -8.7989943255e-02 ( -2.93300e-02 /ion) + Viral Coefficient : -1.3315792821e+00 + + orbital energy: + -2.7424923e-01 ( -7.463eV) + -3.4349159e-01 ( -9.347eV) + -5.0404133e-01 ( -13.716eV) + -9.3105717e-01 ( -25.336eV) + +== Center of Charge == + +spin up = ( 0.3266 -0.1259 -0.0942 ) +spin down = ( 0.3266 -0.1259 -0.0942 ) + total = ( 0.3266 -0.1259 -0.0942 ) +ionic = ( 0.3415 -0.1455 -0.1922 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1192 -0.1573 -0.7837 ) au +|mu| = 0.8082 au ( 2.0541 Debye ) + + + Ion Forces (au): + 1 O ( 0.00745 0.00272 -0.00088 ) + 2 H ( -0.00888 -0.00669 0.00413 ) + 3 H ( 0.00301 0.00223 -0.00150 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032820855 0.018468557 0.019789376 + + APC Point Charges: + -0.741092724 0.371089271 0.370003454 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.090 -2.076 -3.575 + 2 H 1.000 -0.712 0.775 -0.692 + 3 H 1.000 -0.723 0.788 -0.695 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.145e-01 + main loop : 1.731e+01 + epilogue : 1.022e-01 + total : 1.762e+01 + cputime/step: 2.508e-01 ( 69 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.900368e+02 2.754156e+00 100.00% + total FFT time 9.297830e+01 1.347512e+00 48.93% + lagrange multipliers 3.072189e-02 4.452448e-04 0.02% + local potentials 1.254231e+00 1.817726e-02 0.66% + non-local potentials 3.857176e+00 5.590110e-02 2.03% + ffm_dgemm 8.862682e-01 1.284447e-02 0.47% + fmf_dgemm 1.877948e+00 2.721663e-02 0.99% + m_diagonalize 3.070397e-03 4.449851e-05 0.00% + mmm_multiply 3.251820e-04 4.712783e-06 0.00% + SCVtrans 1.162460e-03 1.684725e-05 0.00% + + >>> job completed at Wed Mar 22 13:20:56 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:20:56 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03296 + APC u: 2 0.01849 + APC u: 3 0.01990 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30318 -0.09359 0.06003 ) - atomic mass = 15.995 + 2 H ( 1.55261 0.66549 -1.00356 ) - atomic mass = 1.008 + 3 H ( -0.64013 -1.26776 -0.89777 ) - atomic mass = 1.008 + G.C. ( 0.40522 -0.23195 -0.61377 ) + C.O.M. ( 0.32031 -0.11682 -0.05310 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:20:56 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719876774792e+01 -1.179609e-07 1.688321e-09 + 20 -1.719876796378e+01 -3.274007e-09 1.497515e-10 + 30 -1.719876796600e+01 -9.055405e-10 3.769551e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:21:14 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032962447 0.018492933 0.019903356 + + APC Point Charges: + -0.740982365 0.370989910 0.369992456 + + + total energy : -1.7198767966e+01 ( -5.73292e+00 /ion) + total orbital energy: -4.1040065377e+00 ( -1.02600e+00 /electron) + hartree energy : 1.7966262512e+01 ( 4.49157e+00 /electron) + exc-corr energy : -4.2368328182e+00 ( -1.05921e+00 /electron) + APC energy : -1.0199808630e-02 ( -3.39994e-03 /ion) + ion-ion energy : 3.5356907458e+00 ( 1.17856e+00 /ion) + + kinetic (planewave) : 1.2378124744e+01 ( 3.09453e+00 /electron) + V_local (planewave) : -4.5675116221e+01 ( -1.14188e+01 /electron) + V_nl (planewave) : -1.2451172190e+00 ( -3.11279e-01 /electron) + V_Coul (planewave) : 3.5932525024e+01 ( 8.98313e+00 /electron) + V_xc (planewave) : -5.4944228654e+00 ( -1.37361e+00 /electron) + K.S. V_APC energy : -8.8420099391e-02 ( -2.94734e-02 /ion) + Viral Coefficient : -1.3315531733e+00 + + orbital energy: + -2.7420556e-01 ( -7.462eV) + -3.4346574e-01 ( -9.346eV) + -5.0367045e-01 ( -13.706eV) + -9.3066152e-01 ( -25.325eV) + +== Center of Charge == + +spin up = ( 0.3265 -0.1255 -0.0947 ) +spin down = ( 0.3265 -0.1255 -0.0947 ) + total = ( 0.3265 -0.1255 -0.0947 ) +ionic = ( 0.3414 -0.1455 -0.1926 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1197 -0.1597 -0.7839 ) au +|mu| = 0.8089 au ( 2.0560 Debye ) + + + Ion Forces (au): + 1 O ( 0.00841 0.00321 -0.00180 ) + 2 H ( -0.00995 -0.00731 0.00501 ) + 3 H ( 0.00312 0.00233 -0.00147 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032962447 0.018492933 0.019903356 + + APC Point Charges: + -0.740982365 0.370989910 0.369992456 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.089 -2.075 -3.577 + 2 H 1.000 -0.711 0.774 -0.693 + 3 H 1.000 -0.723 0.789 -0.696 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.138e-01 + main loop : 1.766e+01 + epilogue : 9.482e-02 + total : 1.797e+01 + cputime/step: 2.522e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 2.080297e+02 2.971853e+00 100.00% + total FFT time 1.017706e+02 1.453866e+00 48.92% + lagrange multipliers 3.072189e-02 4.388842e-04 0.01% + local potentials 1.391259e+00 1.987513e-02 0.67% + non-local potentials 4.210847e+00 6.015496e-02 2.02% + ffm_dgemm 9.711644e-01 1.387378e-02 0.47% + fmf_dgemm 2.061014e+00 2.944306e-02 0.99% + m_diagonalize 3.346006e-03 4.780009e-05 0.00% + mmm_multiply 3.477460e-04 4.967800e-06 0.00% + SCVtrans 1.250645e-03 1.786636e-05 0.00% + + >>> job completed at Wed Mar 22 13:21:14 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:21:14 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03311 + APC u: 2 0.01852 + APC u: 3 0.02002 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30292 -0.09278 0.05972 ) - atomic mass = 15.995 + 2 H ( 1.55675 0.66124 -1.00811 ) - atomic mass = 1.008 + 3 H ( -0.64312 -1.26803 -0.89474 ) - atomic mass = 1.008 + G.C. ( 0.40552 -0.23319 -0.61438 ) + C.O.M. ( 0.32015 -0.11636 -0.05346 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:21:14 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719877621179e+01 -1.165157e-07 1.648981e-09 + 20 -1.719877642471e+01 -3.218958e-09 1.465438e-10 + 30 -1.719877642689e+01 -8.878089e-10 3.673901e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:21:31 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.033114919 0.018523052 0.020023140 + + APC Point Charges: + -0.740903142 0.370909892 0.369993250 + + + total energy : -1.7198776427e+01 ( -5.73293e+00 /ion) + total orbital energy: -4.1023989735e+00 ( -1.02560e+00 /electron) + hartree energy : 1.7960702853e+01 ( 4.49018e+00 /electron) + exc-corr energy : -4.2358849974e+00 ( -1.05897e+00 /electron) + APC energy : -1.0256137654e-02 ( -3.41871e-03 /ion) + ion-ion energy : 3.5283983492e+00 ( 1.17613e+00 /ion) + + kinetic (planewave) : 1.2374141517e+01 ( 3.09354e+00 /electron) + V_local (planewave) : -4.5661116425e+01 ( -1.14153e+01 /electron) + V_nl (planewave) : -1.2436428987e+00 ( -3.10911e-01 /electron) + V_Coul (planewave) : 3.5921405705e+01 ( 8.98035e+00 /electron) + V_xc (planewave) : -5.4931868725e+00 ( -1.37330e+00 /electron) + K.S. V_APC energy : -8.8881312498e-02 ( -2.96271e-02 /ion) + Viral Coefficient : -1.3315299868e+00 + + orbital energy: + -2.7416691e-01 ( -7.461eV) + -3.4344946e-01 ( -9.346eV) + -5.0330458e-01 ( -13.696eV) + -9.3027854e-01 ( -25.314eV) + +== Center of Charge == + +spin up = ( 0.3264 -0.1252 -0.0951 ) +spin down = ( 0.3264 -0.1252 -0.0951 ) + total = ( 0.3264 -0.1252 -0.0951 ) +ionic = ( 0.3414 -0.1454 -0.1931 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1203 -0.1621 -0.7842 ) au +|mu| = 0.8097 au ( 2.0580 Debye ) + + + Ion Forces (au): + 1 O ( 0.00933 0.00367 -0.00270 ) + 2 H ( -0.01100 -0.00790 0.00586 ) + 3 H ( 0.00323 0.00242 -0.00144 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.033114919 0.018523052 0.020023140 + + APC Point Charges: + -0.740903142 0.370909892 0.369993250 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.089 -2.074 -3.578 + 2 H 1.000 -0.710 0.774 -0.693 + 3 H 1.000 -0.724 0.790 -0.696 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.196e-01 + main loop : 1.705e+01 + epilogue : 1.030e-01 + total : 1.738e+01 + cputime/step: 2.471e-01 ( 69 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 2.254378e+02 3.267215e+00 100.00% + total FFT time 1.102113e+02 1.597265e+00 48.89% + lagrange multipliers 3.072189e-02 4.452448e-04 0.01% + local potentials 1.524606e+00 2.209574e-02 0.68% + non-local potentials 4.550725e+00 6.595254e-02 2.02% + ffm_dgemm 1.053098e+00 1.526229e-02 0.47% + fmf_dgemm 2.237115e+00 3.242196e-02 0.99% + m_diagonalize 3.606789e-03 5.227230e-05 0.00% + mmm_multiply 3.704170e-04 5.368362e-06 0.00% + SCVtrans 1.331040e-03 1.929043e-05 0.00% + + >>> job completed at Wed Mar 22 13:21:31 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:21:31 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03328 + APC u: 2 0.01856 + APC u: 3 0.02015 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30267 -0.09197 0.05940 ) - atomic mass = 15.995 + 2 H ( 1.56079 0.65693 -1.01263 ) - atomic mass = 1.008 + 3 H ( -0.64609 -1.26829 -0.89174 ) - atomic mass = 1.008 + G.C. ( 0.40579 -0.23444 -0.61499 ) + C.O.M. ( 0.31999 -0.11589 -0.05383 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:21:31 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719878482168e+01 -1.148433e-07 1.602192e-09 + 20 -1.719878503116e+01 -3.152156e-09 1.428693e-10 + 30 -1.719878503329e+01 -8.665708e-10 3.580971e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:21:49 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.033277730 0.018558691 0.020148449 + + APC Point Charges: + -0.740855675 0.370850186 0.370005489 + + + total energy : -1.7198785033e+01 ( -5.73293e+00 /ion) + total orbital energy: -4.1008620171e+00 ( -1.02522e+00 /electron) + hartree energy : 1.7955277635e+01 ( 4.48882e+00 /electron) + exc-corr energy : -4.2349602576e+00 ( -1.05874e+00 /electron) + APC energy : -1.0316464614e-02 ( -3.43882e-03 /ion) + ion-ion energy : 3.5212785627e+00 ( 1.17376e+00 /ion) + + kinetic (planewave) : 1.2370258043e+01 ( 3.09256e+00 /electron) + V_local (planewave) : -4.5647489400e+01 ( -1.14119e+01 /electron) + V_nl (planewave) : -1.2422049330e+00 ( -3.10551e-01 /electron) + V_Coul (planewave) : 3.5910555270e+01 ( 8.97764e+00 /electron) + V_xc (planewave) : -5.4919809967e+00 ( -1.37300e+00 /electron) + K.S. V_APC energy : -8.9371781545e-02 ( -2.97906e-02 /ion) + Viral Coefficient : -1.3315098200e+00 + + orbital energy: + -2.7413340e-01 ( -7.460eV) + -3.4344283e-01 ( -9.346eV) + -5.0294515e-01 ( -13.686eV) + -9.2990962e-01 ( -25.304eV) + +== Center of Charge == + +spin up = ( 0.3262 -0.1248 -0.0954 ) +spin down = ( 0.3262 -0.1248 -0.0954 ) + total = ( 0.3262 -0.1248 -0.0954 ) +ionic = ( 0.3413 -0.1454 -0.1935 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1208 -0.1646 -0.7844 ) au +|mu| = 0.8105 au ( 2.0601 Debye ) + + + Ion Forces (au): + 1 O ( 0.01022 0.00409 -0.00359 ) + 2 H ( -0.01200 -0.00845 0.00669 ) + 3 H ( 0.00333 0.00251 -0.00139 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.033277730 0.018558691 0.020148449 + + APC Point Charges: + -0.740855675 0.370850186 0.370005489 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.088 -2.073 -3.580 + 2 H 1.000 -0.709 0.774 -0.694 + 3 H 1.000 -0.724 0.791 -0.697 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.161e-01 + main loop : 1.720e+01 + epilogue : 9.528e-02 + total : 1.751e+01 + cputime/step: 2.457e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 2.429791e+02 3.471131e+00 100.00% + total FFT time 1.187376e+02 1.696252e+00 48.87% + lagrange multipliers 3.072189e-02 4.388842e-04 0.01% + local potentials 1.660312e+00 2.371874e-02 0.68% + non-local potentials 4.895816e+00 6.994022e-02 2.01% + ffm_dgemm 1.133056e+00 1.618651e-02 0.47% + fmf_dgemm 2.412774e+00 3.446820e-02 0.99% + m_diagonalize 3.820225e-03 5.457464e-05 0.00% + mmm_multiply 3.937100e-04 5.624429e-06 0.00% + SCVtrans 1.414712e-03 2.021017e-05 0.00% + + >>> job completed at Wed Mar 22 13:21:49 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.22Mar23.water.pwdft.qmmm.plugin.2 b/examples/QUANTUM/NWChem/log.22Mar23.water.pwdft.qmmm.plugin.2 new file mode 100644 index 0000000000..fdf8ccf8ce --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.water.pwdft.qmmm.plugin.2 @@ -0,0 +1,3150 @@ + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:23:51 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + writing formatted psp filename: ./O.vpp + + writing formatted psp filename: ./H.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 8.00000 norm=8.87321 corrected norm=8.00000 (error=0.87321) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06269 ) - atomic mass = 15.995 + 2 H ( 1.51755 0.69756 -0.96690 ) - atomic mass = 1.008 + 3 H ( -0.61524 -1.26531 -0.92324 ) - atomic mass = 1.008 + G.C. ( 0.40254 -0.22258 -0.60915 ) + C.O.M. ( 0.32163 -0.12057 -0.05011 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 54 x 54 x 54 ( 37447 waves 18724 per task) + wavefnc cutoff = 10.000 fft = 54 x 54 x 54 ( 13373 waves 6687 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 54 x 54 x 54 ( 37447 waves 18724 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:23:51 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 7.089050560355e+00 -3.582537e+00 6.691960e-04 + 20 -1.361280767460e+01 -6.011694e-01 7.883683e-03 + 30 -1.520563524147e+01 -6.939811e-02 8.410800e-04 + 40 -1.621678465147e+01 -2.325456e-02 3.928303e-04 + 50 -1.630501568133e+01 -6.649672e-04 3.407175e-05 + 60 -1.630527117024e+01 -6.605818e-07 7.042042e-09 + 70 -1.630527201766e+01 -3.772506e-09 2.820925e-11 + 80 -1.630527202296e+01 -9.484040e-10 1.063105e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:24:01 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -1.6305272023e+01 ( -5.43509e+00 /ion) + total orbital energy: -4.4097516270e+00 ( -1.10244e+00 /electron) + hartree energy : 1.6681840243e+01 ( 4.17046e+00 /electron) + exc-corr energy : -4.0100831603e+00 ( -1.00252e+00 /electron) + ion-ion energy : 3.5966388474e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 9.8614765175e+00 ( 2.46537e+00 /electron) + V_local (planewave) : -4.2645329892e+01 ( -1.06613e+01 /electron) + V_nl (planewave) : 2.1018542134e-01 ( 5.25464e-02 /electron) + V_Coul (planewave) : 3.3363680486e+01 ( 8.34092e+00 /electron) + V_xc (planewave) : -5.1997641601e+00 ( -1.29994e+00 /electron) + Viral Coefficient : -1.4471695105e+00 + + orbital energy: + -2.5264288e-01 ( -6.875eV) + -3.5265246e-01 ( -9.596eV) + -5.0406233e-01 ( -13.716eV) + -1.0955181e+00 ( -29.811eV) + +== Center of Charge == + +spin up = ( 0.3337 -0.1357 -0.1342 ) +spin down = ( 0.3337 -0.1357 -0.1342 ) + total = ( 0.3337 -0.1357 -0.1342 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0649 -0.0820 -0.4407 ) au +|mu| = 0.4529 au ( 1.1511 Debye ) + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.416 6.000 -0.416 + 2 H -0.792 1.000 0.208 + 3 H -0.792 1.000 0.208 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -0.083 -2.968 -3.365 + 2 H 1.000 -0.973 1.287 -1.106 + 3 H 1.000 -0.969 1.282 -1.104 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.106e-01 + main loop : 9.217e+00 + epilogue : 8.271e-03 + total : 9.336e+00 + cputime/step: 2.871e-02 ( 321 evaluations, 74 linesearches) + + Time spent doing total step percent + total time 9.306616e+00 2.899257e-02 100.00% + total FFT time 4.679345e+00 1.457740e-02 50.28% + lagrange multipliers 8.330698e-03 2.595233e-05 0.09% + local potentials 4.681520e-04 1.458417e-06 0.01% + non-local potentials 2.656175e-01 8.274687e-04 2.85% + ffm_dgemm 4.394902e-02 1.369129e-04 0.47% + fmf_dgemm 8.611803e-02 2.682805e-04 0.93% + m_diagonalize 6.304950e-04 1.964159e-06 0.01% + mmm_multiply 5.209700e-05 1.622960e-07 0.00% + SCVtrans 2.574300e-04 8.019626e-07 0.00% + + >>> job completed at Wed Mar 22 13:24:01 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:24:01 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + writing formatted psp filename: ./O.vpp + + writing formatted psp filename: ./H.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06269 ) - atomic mass = 15.995 + 2 H ( 1.51755 0.69756 -0.96690 ) - atomic mass = 1.008 + 3 H ( -0.61524 -1.26531 -0.92324 ) - atomic mass = 1.008 + G.C. ( 0.40254 -0.22258 -0.60915 ) + C.O.M. ( 0.32163 -0.12057 -0.05011 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 40.000 fft = 80 x 80 x 80 ( 106048 waves 53024 per task) + wavefnc cutoff = 20.000 fft = 80 x 80 x 80 ( 37447 waves 18724 per task) + + Ewald parameters: + energy cutoff = 40.000 fft = 80 x 80 x 80 ( 106048 waves 53024 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:24:01 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.709552616063e+01 -9.067013e-04 1.096191e-05 + 20 -1.709727426392e+01 -1.254198e-05 1.221740e-07 + 30 -1.709728930760e+01 -1.755586e-07 2.870571e-09 + 40 -1.709728957060e+01 -2.322675e-09 1.887065e-11 + 50 -1.709728957412e+01 -8.859047e-10 2.923518e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:24:16 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -1.7097289574e+01 ( -5.69910e+00 /ion) + total orbital energy: -4.0997000514e+00 ( -1.02493e+00 /electron) + hartree energy : 1.7847982432e+01 ( 4.46200e+00 /electron) + exc-corr energy : -4.2204935359e+00 ( -1.05512e+00 /electron) + ion-ion energy : 3.5966388474e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 1.2079267853e+01 ( 3.01982e+00 /electron) + V_local (planewave) : -4.5359049925e+01 ( -1.13398e+01 /electron) + V_nl (planewave) : -1.0416352451e+00 ( -2.60409e-01 /electron) + V_Coul (planewave) : 3.5695964864e+01 ( 8.92399e+00 /electron) + V_xc (planewave) : -5.4742475975e+00 ( -1.36856e+00 /electron) + Viral Coefficient : -1.3393997137e+00 + + orbital energy: + -2.6700325e-01 ( -7.266eV) + -3.3720556e-01 ( -9.176eV) + -5.0189188e-01 ( -13.657eV) + -9.4374933e-01 ( -25.681eV) + +== Center of Charge == + +spin up = ( 0.3298 -0.1310 -0.1068 ) +spin down = ( 0.3298 -0.1310 -0.1068 ) + total = ( 0.3298 -0.1310 -0.1068 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0958 -0.1200 -0.6599 ) au +|mu| = 0.6776 au ( 1.7221 Debye ) + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.631 6.000 -0.631 + 2 H -0.684 1.000 0.316 + 3 H -0.685 1.000 0.315 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -0.775 -2.618 -3.238 + 2 H 1.000 -0.768 0.898 -0.814 + 3 H 1.000 -0.766 0.895 -0.814 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.747e-01 + main loop : 1.552e+01 + epilogue : 2.823e-02 + total : 1.572e+01 + cputime/step: 1.014e-01 ( 153 evaluations, 43 linesearches) + + Time spent doing total step percent + total time 2.508567e+01 1.639586e-01 100.00% + total FFT time 1.284514e+01 8.395516e-02 51.21% + lagrange multipliers 1.513895e-02 9.894738e-05 0.06% + local potentials 1.769965e-03 1.156840e-05 0.01% + non-local potentials 6.350641e-01 4.150746e-03 2.53% + ffm_dgemm 1.156895e-01 7.561402e-04 0.46% + fmf_dgemm 2.245439e-01 1.467607e-03 0.90% + m_diagonalize 1.039867e-03 6.796516e-06 0.00% + mmm_multiply 9.590800e-05 6.268497e-07 0.00% + SCVtrans 3.926470e-04 2.566320e-06 0.00% + + >>> job completed at Wed Mar 22 13:24:16 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:24:16 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03217 + APC u: 2 0.01847 + APC u: 3 0.01917 + - self-consistent + + writing formatted psp filename: ./O.vpp + + writing formatted psp filename: ./H.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06269 ) - atomic mass = 15.995 + 2 H ( 1.51755 0.69756 -0.96690 ) - atomic mass = 1.008 + 3 H ( -0.61524 -1.26531 -0.92324 ) - atomic mass = 1.008 + G.C. ( 0.40254 -0.22258 -0.60915 ) + C.O.M. ( 0.32163 -0.12057 -0.05011 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:24:17 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.719850750633e+01 -7.489611e-05 1.916852e-06 + 20 -1.719866545102e+01 -1.621993e-06 1.219779e-08 + 30 -1.719867005773e+01 -6.392208e-08 5.380553e-10 + 40 -1.719867026700e+01 -2.808584e-09 2.902516e-11 + 50 -1.719867027685e+01 -8.939232e-10 2.123599e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:24:51 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032168321 0.018471985 0.019170642 + + APC Point Charges: + -0.742594440 0.372215881 0.370378559 + + + total energy : -1.7198670277e+01 ( -5.73289e+00 /ion) + total orbital energy: -4.1185951135e+00 ( -1.02965e+00 /electron) + hartree energy : 1.8012769185e+01 ( 4.50319e+00 /electron) + exc-corr energy : -4.2447746588e+00 ( -1.06119e+00 /electron) + APC energy : -9.9120557142e-03 ( -3.30402e-03 /ion) + ion-ion energy : 3.5966383352e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 1.2411625022e+01 ( 3.10291e+00 /electron) + V_local (planewave) : -4.5793489955e+01 ( -1.14484e+01 /electron) + V_nl (planewave) : -1.2574896151e+00 ( -3.14372e-01 /electron) + V_Coul (planewave) : 3.6025538370e+01 ( 9.00638e+00 /electron) + V_xc (planewave) : -5.5047789350e+00 ( -1.37619e+00 /electron) + K.S. V_APC energy : -8.5963465929e-02 ( -2.86545e-02 /ion) + Viral Coefficient : -1.3318336726e+00 + + orbital energy: + -2.7467714e-01 ( -7.474eV) + -3.4392777e-01 ( -9.359eV) + -5.0664594e-01 ( -13.787eV) + -9.3404671e-01 ( -25.417eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0913 ) +spin down = ( 0.3274 -0.1283 -0.0913 ) + total = ( 0.3274 -0.1283 -0.0913 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1153 -0.1410 -0.7838 ) au +|mu| = 0.8046 au ( 2.0451 Debye ) + + + Ion Forces (au): + 1 O ( 0.00014 -0.00159 0.00561 ) + 2 H ( -0.00082 -0.00158 -0.00230 ) + 3 H ( 0.00231 0.00170 -0.00152 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032168321 0.018471985 0.019170642 + + APC Point Charges: + -0.742594440 0.372215881 0.370378559 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.097 -2.076 -3.569 + 2 H 1.000 -0.718 0.776 -0.685 + 3 H 1.000 -0.718 0.778 -0.690 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.832e-01 + main loop : 3.450e+01 + epilogue : 8.040e-02 + total : 3.487e+01 + cputime/step: 2.170e-01 ( 159 evaluations, 46 linesearches) + + Time spent doing total step percent + total time 6.001546e+01 3.774557e-01 100.00% + total FFT time 3.013702e+01 1.895410e-01 50.22% + lagrange multipliers 2.981301e-02 1.875032e-04 0.05% + local potentials 2.752184e-01 1.730933e-03 0.46% + non-local potentials 1.367670e+00 8.601697e-03 2.28% + ffm_dgemm 2.790694e-01 1.755153e-03 0.46% + fmf_dgemm 5.597321e-01 3.520328e-03 0.93% + m_diagonalize 1.574677e-03 9.903629e-06 0.00% + mmm_multiply 1.410530e-04 8.871258e-07 0.00% + SCVtrans 5.487810e-04 3.451453e-06 0.00% + + >>> job completed at Wed Mar 22 13:24:51 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:24:51 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03222 + APC u: 2 0.01845 + APC u: 3 0.01924 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30503 -0.09919 0.06234 ) - atomic mass = 15.995 + 2 H ( 1.52203 0.69367 -0.97143 ) - atomic mass = 1.008 + 3 H ( -0.61843 -1.26564 -0.91994 ) - atomic mass = 1.008 + G.C. ( 0.40288 -0.22372 -0.60968 ) + C.O.M. ( 0.32146 -0.12010 -0.05049 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:24:51 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719868650088e+01 -1.191269e-07 1.696551e-09 + 20 -1.719868671143e+01 -2.961354e-09 1.370154e-10 + 30 -1.719868671344e+01 -8.142145e-10 3.386329e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:25:07 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032223202 0.018452127 0.019238906 + + APC Point Charges: + -0.742375948 0.372052525 0.370323423 + + + total energy : -1.7198686713e+01 ( -5.73290e+00 /ion) + total orbital energy: -4.1166502420e+00 ( -1.02916e+00 /electron) + hartree energy : 1.8007018520e+01 ( 4.50175e+00 /electron) + exc-corr energy : -4.2437902939e+00 ( -1.06095e+00 /electron) + APC energy : -9.9319522413e-03 ( -3.31065e-03 /ion) + ion-ion energy : 3.5890677516e+00 ( 1.19636e+00 /ion) + + kinetic (planewave) : 1.2407479151e+01 ( 3.10187e+00 /electron) + V_local (planewave) : -4.5778699896e+01 ( -1.14447e+01 /electron) + V_nl (planewave) : -1.2559710660e+00 ( -3.13993e-01 /electron) + V_Coul (planewave) : 3.6014037040e+01 ( 9.00351e+00 /electron) + V_xc (planewave) : -5.5034954705e+00 ( -1.37587e+00 /electron) + K.S. V_APC energy : -8.6141072782e-02 ( -2.87137e-02 /ion) + Viral Coefficient : -1.3317878025e+00 + + orbital energy: + -2.7460160e-01 ( -7.472eV) + -3.4383640e-01 ( -9.356eV) + -5.0628238e-01 ( -13.777eV) + -9.3360474e-01 ( -25.405eV) + +== Center of Charge == + +spin up = ( 0.3272 -0.1280 -0.0917 ) +spin down = ( 0.3272 -0.1280 -0.0917 ) + total = ( 0.3272 -0.1280 -0.0917 ) +ionic = ( 0.3417 -0.1459 -0.1897 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1158 -0.1433 -0.7837 ) au +|mu| = 0.8051 au ( 2.0461 Debye ) + + + Ion Forces (au): + 1 O ( 0.00121 -0.00087 0.00470 ) + 2 H ( -0.00200 -0.00237 -0.00137 ) + 3 H ( 0.00241 0.00177 -0.00154 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032223202 0.018452127 0.019238906 + + APC Point Charges: + -0.742375948 0.372052525 0.370323423 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.742 6.000 -0.742 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.096 -2.076 -3.570 + 2 H 1.000 -0.717 0.776 -0.686 + 3 H 1.000 -0.719 0.780 -0.690 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.894e-01 + main loop : 1.522e+01 + epilogue : 8.313e-02 + total : 1.549e+01 + cputime/step: 2.174e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 7.554417e+01 1.079202e+00 100.00% + total FFT time 3.775891e+01 5.394130e-01 49.98% + lagrange multipliers 2.981301e-02 4.259002e-04 0.04% + local potentials 3.993341e-01 5.704773e-03 0.53% + non-local potentials 1.694793e+00 2.421133e-02 2.24% + ffm_dgemm 3.532435e-01 5.046336e-03 0.47% + fmf_dgemm 7.202612e-01 1.028945e-02 0.95% + m_diagonalize 1.808546e-03 2.583637e-05 0.00% + mmm_multiply 1.677180e-04 2.395971e-06 0.00% + SCVtrans 6.317750e-04 9.025357e-06 0.00% + + >>> job completed at Wed Mar 22 13:25:07 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:25:07 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03229 + APC u: 2 0.01844 + APC u: 3 0.01931 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30476 -0.09839 0.06200 ) - atomic mass = 15.995 + 2 H ( 1.52650 0.68976 -0.97599 ) - atomic mass = 1.008 + 3 H ( -0.62160 -1.26596 -0.91667 ) - atomic mass = 1.008 + G.C. ( 0.40322 -0.22486 -0.61022 ) + C.O.M. ( 0.32130 -0.11963 -0.05087 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:25:07 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719870171705e+01 -1.219371e-07 1.763819e-09 + 20 -1.719870193981e+01 -3.368804e-09 1.554026e-10 + 30 -1.719870194212e+01 -9.379342e-10 3.872352e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:25:22 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032291213 0.018438825 0.019314020 + + APC Point Charges: + -0.742098949 0.371855642 0.370243306 + + + total energy : -1.7198701942e+01 ( -5.73290e+00 /ion) + total orbital energy: -4.1147472356e+00 ( -1.02869e+00 /electron) + hartree energy : 1.8001172841e+01 ( 4.50029e+00 /electron) + exc-corr energy : -4.2427911083e+00 ( -1.06070e+00 /electron) + APC energy : -9.9558073873e-03 ( -3.31860e-03 /ion) + ion-ion energy : 3.5814159310e+00 ( 1.19381e+00 /ion) + + kinetic (planewave) : 1.2403251121e+01 ( 3.10081e+00 /electron) + V_local (planewave) : -4.5763741972e+01 ( -1.14409e+01 /electron) + V_nl (planewave) : -1.2544094603e+00 ( -3.13602e-01 /electron) + V_Coul (planewave) : 3.6002345682e+01 ( 9.00059e+00 /electron) + V_xc (planewave) : -5.5021926056e+00 ( -1.37555e+00 /electron) + K.S. V_APC energy : -8.6356513377e-02 ( -2.87855e-02 /ion) + Viral Coefficient : -1.3317474745e+00 + + orbital energy: + -2.7453323e-01 ( -7.470eV) + -3.4375723e-01 ( -9.354eV) + -5.0591518e-01 ( -13.767eV) + -9.3316798e-01 ( -25.393eV) + +== Center of Charge == + +spin up = ( 0.3271 -0.1276 -0.0921 ) +spin down = ( 0.3271 -0.1276 -0.0921 ) + total = ( 0.3271 -0.1276 -0.0921 ) +ionic = ( 0.3417 -0.1458 -0.1901 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1164 -0.1456 -0.7836 ) au +|mu| = 0.8054 au ( 2.0471 Debye ) + + + Ion Forces (au): + 1 O ( 0.00229 -0.00020 0.00378 ) + 2 H ( -0.00318 -0.00315 -0.00044 ) + 3 H ( 0.00250 0.00183 -0.00155 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032291213 0.018438825 0.019314020 + + APC Point Charges: + -0.742098949 0.371855642 0.370243306 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.742 6.000 -0.742 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.095 -2.076 -3.571 + 2 H 1.000 -0.716 0.776 -0.687 + 3 H 1.000 -0.720 0.781 -0.691 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.888e-01 + main loop : 1.500e+01 + epilogue : 8.112e-02 + total : 1.527e+01 + cputime/step: 2.173e-01 ( 69 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 9.084098e+01 1.316536e+00 100.00% + total FFT time 4.527524e+01 6.561629e-01 49.84% + lagrange multipliers 2.981301e-02 4.320727e-04 0.03% + local potentials 5.205714e-01 7.544513e-03 0.57% + non-local potentials 2.016398e+00 2.922316e-02 2.22% + ffm_dgemm 4.262594e-01 6.177672e-03 0.47% + fmf_dgemm 8.783808e-01 1.273016e-02 0.97% + m_diagonalize 2.061074e-03 2.987064e-05 0.00% + mmm_multiply 1.905490e-04 2.761580e-06 0.00% + SCVtrans 7.141050e-04 1.034935e-05 0.00% + + >>> job completed at Wed Mar 22 13:25:22 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:25:22 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03237 + APC u: 2 0.01843 + APC u: 3 0.01940 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30449 -0.09760 0.06166 ) - atomic mass = 15.995 + 2 H ( 1.53096 0.68583 -0.98057 ) - atomic mass = 1.008 + 3 H ( -0.62475 -1.26628 -0.91343 ) - atomic mass = 1.008 + G.C. ( 0.40357 -0.22602 -0.61078 ) + C.O.M. ( 0.32113 -0.11916 -0.05124 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:25:22 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719871563023e+01 -1.217943e-07 1.769172e-09 + 20 -1.719871585343e+01 -3.400775e-09 1.566525e-10 + 30 -1.719871585575e+01 -9.490755e-10 3.915450e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:25:37 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032372199 0.018432048 0.019395932 + + APC Point Charges: + -0.741841124 0.371670391 0.370170734 + + + total energy : -1.7198715856e+01 ( -5.73291e+00 /ion) + total orbital energy: -4.1128639120e+00 ( -1.02822e+00 /electron) + hartree energy : 1.7995291163e+01 ( 4.49882e+00 /electron) + exc-corr energy : -4.2417862671e+00 ( -1.06045e+00 /electron) + APC energy : -9.9845758877e-03 ( -3.32819e-03 /ion) + ion-ion energy : 3.5737175440e+00 ( 1.19124e+00 /ion) + + kinetic (planewave) : 1.2399002370e+01 ( 3.09975e+00 /electron) + V_local (planewave) : -4.5748727366e+01 ( -1.14372e+01 /electron) + V_nl (planewave) : -1.2528389179e+00 ( -3.13210e-01 /electron) + V_Coul (planewave) : 3.5990582326e+01 ( 8.99765e+00 /electron) + V_xc (planewave) : -5.5008823242e+00 ( -1.37522e+00 /electron) + K.S. V_APC energy : -8.6610193852e-02 ( -2.88701e-02 /ion) + Viral Coefficient : -1.3317092609e+00 + + orbital energy: + -2.7446845e-01 ( -7.469eV) + -3.4368652e-01 ( -9.352eV) + -5.0554322e-01 ( -13.757eV) + -9.3273377e-01 ( -25.381eV) + +== Center of Charge == + +spin up = ( 0.3270 -0.1273 -0.0926 ) +spin down = ( 0.3270 -0.1273 -0.0926 ) + total = ( 0.3270 -0.1273 -0.0926 ) +ionic = ( 0.3416 -0.1458 -0.1905 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1169 -0.1479 -0.7835 ) au +|mu| = 0.8059 au ( 2.0482 Debye ) + + + Ion Forces (au): + 1 O ( 0.00335 0.00044 0.00285 ) + 2 H ( -0.00435 -0.00391 0.00049 ) + 3 H ( 0.00260 0.00191 -0.00155 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032372199 0.018432048 0.019395932 + + APC Point Charges: + -0.741841124 0.371670391 0.370170734 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.742 6.000 -0.742 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.094 -2.077 -3.571 + 2 H 1.000 -0.716 0.776 -0.688 + 3 H 1.000 -0.720 0.783 -0.692 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.896e-01 + main loop : 1.499e+01 + epilogue : 8.351e-02 + total : 1.527e+01 + cputime/step: 2.173e-01 ( 69 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.061363e+02 1.538207e+00 100.00% + total FFT time 5.278619e+01 7.650173e-01 49.73% + lagrange multipliers 2.981301e-02 4.320727e-04 0.03% + local potentials 6.412672e-01 9.293728e-03 0.60% + non-local potentials 2.339096e+00 3.389994e-02 2.20% + ffm_dgemm 4.999976e-01 7.246342e-03 0.47% + fmf_dgemm 1.035938e+00 1.501359e-02 0.98% + m_diagonalize 2.292837e-03 3.322952e-05 0.00% + mmm_multiply 2.141470e-04 3.103580e-06 0.00% + SCVtrans 7.869570e-04 1.140517e-05 0.00% + + >>> job completed at Wed Mar 22 13:25:37 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:25:37 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03247 + APC u: 2 0.01843 + APC u: 3 0.01948 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30423 -0.09680 0.06133 ) - atomic mass = 15.995 + 2 H ( 1.53539 0.68185 -0.98518 ) - atomic mass = 1.008 + 3 H ( -0.62787 -1.26659 -0.91023 ) - atomic mass = 1.008 + G.C. ( 0.40391 -0.22718 -0.61136 ) + C.O.M. ( 0.32096 -0.11869 -0.05162 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:25:38 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719872820986e+01 -1.215313e-07 1.769468e-09 + 20 -1.719872843271e+01 -3.399332e-09 1.563800e-10 + 30 -1.719872843504e+01 -9.486847e-10 3.917318e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:25:53 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032465951 0.018431736 0.019484558 + + APC Point Charges: + -0.741609917 0.371499753 0.370110164 + + + total energy : -1.7198728435e+01 ( -5.73291e+00 /ion) + total orbital energy: -4.1110074280e+00 ( -1.02775e+00 /electron) + hartree energy : 1.7989401091e+01 ( 4.49735e+00 /electron) + exc-corr energy : -4.2407804329e+00 ( -1.06020e+00 /electron) + APC energy : -1.0018253238e-02 ( -3.33942e-03 /ion) + ion-ion energy : 3.5660066445e+00 ( 1.18867e+00 /ion) + + kinetic (planewave) : 1.2394754009e+01 ( 3.09869e+00 /electron) + V_local (planewave) : -4.5733724730e+01 ( -1.14334e+01 /electron) + V_nl (planewave) : -1.2512681727e+00 ( -3.12817e-01 /electron) + V_Coul (planewave) : 3.5978802181e+01 ( 8.99470e+00 /electron) + V_xc (planewave) : -5.4995707151e+00 ( -1.37489e+00 /electron) + K.S. V_APC energy : -8.6901410047e-02 ( -2.89671e-02 /ion) + Viral Coefficient : -1.3316731760e+00 + + orbital energy: + -2.7440739e-01 ( -7.467eV) + -3.4362438e-01 ( -9.351eV) + -5.0516816e-01 ( -13.746eV) + -9.3230379e-01 ( -25.369eV) + +== Center of Charge == + +spin up = ( 0.3269 -0.1269 -0.0930 ) +spin down = ( 0.3269 -0.1269 -0.0930 ) + total = ( 0.3269 -0.1269 -0.0930 ) +ionic = ( 0.3416 -0.1457 -0.1909 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1175 -0.1502 -0.7835 ) au +|mu| = 0.8064 au ( 2.0494 Debye ) + + + Ion Forces (au): + 1 O ( 0.00441 0.00105 0.00191 ) + 2 H ( -0.00551 -0.00464 0.00141 ) + 3 H ( 0.00270 0.00198 -0.00155 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032465951 0.018431736 0.019484558 + + APC Point Charges: + -0.741609917 0.371499753 0.370110164 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.742 6.000 -0.742 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.092 -2.077 -3.572 + 2 H 1.000 -0.715 0.775 -0.689 + 3 H 1.000 -0.721 0.784 -0.693 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.880e-01 + main loop : 1.500e+01 + epilogue : 8.688e-02 + total : 1.528e+01 + cputime/step: 2.174e-01 ( 69 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.214423e+02 1.760034e+00 100.00% + total FFT time 6.029616e+01 8.738574e-01 49.65% + lagrange multipliers 2.981301e-02 4.320727e-04 0.02% + local potentials 7.625363e-01 1.105125e-02 0.63% + non-local potentials 2.661082e+00 3.856641e-02 2.19% + ffm_dgemm 5.732980e-01 8.308666e-03 0.47% + fmf_dgemm 1.194139e+00 1.730636e-02 0.98% + m_diagonalize 2.507436e-03 3.633965e-05 0.00% + mmm_multiply 2.405750e-04 3.486594e-06 0.00% + SCVtrans 8.698320e-04 1.260626e-05 0.00% + + >>> job completed at Wed Mar 22 13:25:53 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:25:53 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03257 + APC u: 2 0.01844 + APC u: 3 0.01958 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30396 -0.09600 0.06100 ) - atomic mass = 15.995 + 2 H ( 1.53978 0.67784 -0.98978 ) - atomic mass = 1.008 + 3 H ( -0.63097 -1.26689 -0.90706 ) - atomic mass = 1.008 + G.C. ( 0.40425 -0.22835 -0.61195 ) + C.O.M. ( 0.32080 -0.11822 -0.05199 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:25:53 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719873952436e+01 -1.210124e-07 1.761503e-09 + 20 -1.719873974626e+01 -3.384773e-09 1.558265e-10 + 30 -1.719873974856e+01 -9.415757e-10 3.924430e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:26:08 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032572202 0.018437800 0.019579779 + + APC Point Charges: + -0.741407648 0.371345485 0.370062163 + + + total energy : -1.7198739749e+01 ( -5.73291e+00 /ion) + total orbital energy: -4.1091858717e+00 ( -1.02730e+00 /electron) + hartree energy : 1.7983528406e+01 ( 4.49588e+00 /electron) + exc-corr energy : -4.2397779732e+00 ( -1.05994e+00 /electron) + APC energy : -1.0056750555e-02 ( -3.35225e-03 /ion) + ion-ion energy : 3.5583165480e+00 ( 1.18611e+00 /ion) + + kinetic (planewave) : 1.2390524637e+01 ( 3.09763e+00 /electron) + V_local (planewave) : -4.5718799579e+01 ( -1.14297e+01 /electron) + V_nl (planewave) : -1.2497042596e+00 ( -3.12426e-01 /electron) + V_Coul (planewave) : 3.5967056813e+01 ( 8.99176e+00 /electron) + V_xc (planewave) : -5.4982634832e+00 ( -1.37457e+00 /electron) + K.S. V_APC energy : -8.7229222083e-02 ( -2.90764e-02 /ion) + Viral Coefficient : -1.3316393770e+00 + + orbital energy: + -2.7435032e-01 ( -7.466eV) + -3.4357103e-01 ( -9.349eV) + -5.0479172e-01 ( -13.736eV) + -9.3187987e-01 ( -25.358eV) + +== Center of Charge == + +spin up = ( 0.3268 -0.1266 -0.0934 ) +spin down = ( 0.3268 -0.1266 -0.0934 ) + total = ( 0.3268 -0.1266 -0.0934 ) +ionic = ( 0.3416 -0.1456 -0.1914 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1180 -0.1526 -0.7835 ) au +|mu| = 0.8069 au ( 2.0509 Debye ) + + + Ion Forces (au): + 1 O ( 0.00544 0.00164 0.00098 ) + 2 H ( -0.00665 -0.00535 0.00233 ) + 3 H ( 0.00280 0.00206 -0.00154 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032572202 0.018437800 0.019579779 + + APC Point Charges: + -0.741407648 0.371345485 0.370062163 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.091 -2.077 -3.573 + 2 H 1.000 -0.714 0.775 -0.690 + 3 H 1.000 -0.722 0.785 -0.694 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.920e-01 + main loop : 1.523e+01 + epilogue : 8.625e-02 + total : 1.551e+01 + cputime/step: 2.176e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.369895e+02 1.956993e+00 100.00% + total FFT time 6.792382e+01 9.703403e-01 49.58% + lagrange multipliers 2.981301e-02 4.259002e-04 0.02% + local potentials 8.859406e-01 1.265629e-02 0.65% + non-local potentials 2.991570e+00 4.273671e-02 2.18% + ffm_dgemm 6.479614e-01 9.256592e-03 0.47% + fmf_dgemm 1.352663e+00 1.932376e-02 0.99% + m_diagonalize 2.769437e-03 3.956339e-05 0.00% + mmm_multiply 2.649070e-04 3.784386e-06 0.00% + SCVtrans 9.502210e-04 1.357459e-05 0.00% + + >>> job completed at Wed Mar 22 13:26:08 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:26:08 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03269 + APC u: 2 0.01845 + APC u: 3 0.01968 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30370 -0.09520 0.06067 ) - atomic mass = 15.995 + 2 H ( 1.54412 0.67378 -0.99439 ) - atomic mass = 1.008 + 3 H ( -0.63405 -1.26719 -0.90393 ) - atomic mass = 1.008 + G.C. ( 0.40459 -0.22954 -0.61255 ) + C.O.M. ( 0.32064 -0.11775 -0.05236 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:26:08 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719874972499e+01 -1.202626e-07 1.745497e-09 + 20 -1.719874994545e+01 -3.359311e-09 1.543546e-10 + 30 -1.719874994772e+01 -9.330776e-10 3.890141e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:26:24 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032690629 0.018450122 0.019681445 + + APC Point Charges: + -0.741234970 0.371208293 0.370026677 + + + total energy : -1.7198749948e+01 ( -5.73292e+00 /ion) + total orbital energy: -4.1074073869e+00 ( -1.02685e+00 /electron) + hartree energy : 1.7977697859e+01 ( 4.49442e+00 /electron) + exc-corr energy : -4.2387830953e+00 ( -1.05970e+00 /electron) + APC energy : -1.0099939064e-02 ( -3.36665e-03 /ion) + ion-ion energy : 3.5506797133e+00 ( 1.18356e+00 /ion) + + kinetic (planewave) : 1.2386331728e+01 ( 3.09658e+00 /electron) + V_local (planewave) : -4.5704015185e+01 ( -1.14260e+01 /electron) + V_nl (planewave) : -1.2481535280e+00 ( -3.12038e-01 /electron) + V_Coul (planewave) : 3.5955395719e+01 ( 8.98885e+00 /electron) + V_xc (planewave) : -5.4969661207e+00 ( -1.37424e+00 /electron) + K.S. V_APC energy : -8.7592498755e-02 ( -2.91975e-02 /ion) + Viral Coefficient : -1.3316080561e+00 + + orbital energy: + -2.7429756e-01 ( -7.464eV) + -3.4352673e-01 ( -9.348eV) + -5.0441560e-01 ( -13.726eV) + -9.3146380e-01 ( -25.347eV) + +== Center of Charge == + +spin up = ( 0.3267 -0.1262 -0.0938 ) +spin down = ( 0.3267 -0.1262 -0.0938 ) + total = ( 0.3267 -0.1262 -0.0938 ) +ionic = ( 0.3415 -0.1456 -0.1918 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1186 -0.1549 -0.7836 ) au +|mu| = 0.8075 au ( 2.0524 Debye ) + + + Ion Forces (au): + 1 O ( 0.00646 0.00219 0.00005 ) + 2 H ( -0.00778 -0.00604 0.00324 ) + 3 H ( 0.00291 0.00215 -0.00153 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032690629 0.018450122 0.019681445 + + APC Point Charges: + -0.741234970 0.371208293 0.370026677 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.090 -2.077 -3.574 + 2 H 1.000 -0.713 0.775 -0.691 + 3 H 1.000 -0.722 0.786 -0.694 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.903e-01 + main loop : 1.524e+01 + epilogue : 8.209e-02 + total : 1.551e+01 + cputime/step: 2.177e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.525297e+02 2.178996e+00 100.00% + total FFT time 7.556300e+01 1.079471e+00 49.54% + lagrange multipliers 2.981301e-02 4.259002e-04 0.02% + local potentials 1.008353e+00 1.440504e-02 0.66% + non-local potentials 3.316118e+00 4.737312e-02 2.17% + ffm_dgemm 7.210078e-01 1.030011e-02 0.47% + fmf_dgemm 1.510971e+00 2.158530e-02 0.99% + m_diagonalize 3.007852e-03 4.296931e-05 0.00% + mmm_multiply 2.929850e-04 4.185500e-06 0.00% + SCVtrans 1.035571e-03 1.479387e-05 0.00% + + >>> job completed at Wed Mar 22 13:26:24 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:26:24 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03282 + APC u: 2 0.01847 + APC u: 3 0.01979 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30343 -0.09439 0.06035 ) - atomic mass = 15.995 + 2 H ( 1.54840 0.66966 -0.99899 ) - atomic mass = 1.008 + 3 H ( -0.63710 -1.26748 -0.90083 ) - atomic mass = 1.008 + G.C. ( 0.40491 -0.23074 -0.61316 ) + C.O.M. ( 0.32047 -0.11729 -0.05273 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:26:24 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719875903598e+01 -1.192421e-07 1.721068e-09 + 20 -1.719875925443e+01 -3.322963e-09 1.518403e-10 + 30 -1.719875925670e+01 -9.227143e-10 3.815349e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:26:39 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032820855 0.018468557 0.019789376 + + APC Point Charges: + -0.741092654 0.371089165 0.370003489 + + + total energy : -1.7198759257e+01 ( -5.73292e+00 /ion) + total orbital energy: -4.1056785712e+00 ( -1.02642e+00 /electron) + hartree energy : 1.7971934722e+01 ( 4.49298e+00 /electron) + exc-corr energy : -4.2378000709e+00 ( -1.05945e+00 /electron) + APC energy : -1.0147674617e-02 ( -3.38256e-03 /ion) + ion-ion energy : 3.5431276332e+00 ( 1.18104e+00 /ion) + + kinetic (planewave) : 1.2382192965e+01 ( 3.09555e+00 /electron) + V_local (planewave) : -4.5689434351e+01 ( -1.14224e+01 /electron) + V_nl (planewave) : -1.2466224221e+00 ( -3.11656e-01 /electron) + V_Coul (planewave) : 3.5943869444e+01 ( 8.98597e+00 /electron) + V_xc (planewave) : -5.4956842067e+00 ( -1.37392e+00 /electron) + K.S. V_APC energy : -8.7989942212e-02 ( -2.93300e-02 /ion) + Viral Coefficient : -1.3315792754e+00 + + orbital energy: + -2.7424922e-01 ( -7.463eV) + -3.4349158e-01 ( -9.347eV) + -5.0404132e-01 ( -13.716eV) + -9.3105716e-01 ( -25.336eV) + +== Center of Charge == + +spin up = ( 0.3266 -0.1259 -0.0942 ) +spin down = ( 0.3266 -0.1259 -0.0942 ) + total = ( 0.3266 -0.1259 -0.0942 ) +ionic = ( 0.3415 -0.1455 -0.1922 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1192 -0.1573 -0.7837 ) au +|mu| = 0.8082 au ( 2.0541 Debye ) + + + Ion Forces (au): + 1 O ( 0.00745 0.00272 -0.00088 ) + 2 H ( -0.00888 -0.00669 0.00413 ) + 3 H ( 0.00301 0.00223 -0.00150 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032820855 0.018468557 0.019789376 + + APC Point Charges: + -0.741092654 0.371089165 0.370003489 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.090 -2.076 -3.575 + 2 H 1.000 -0.712 0.775 -0.692 + 3 H 1.000 -0.723 0.788 -0.695 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.891e-01 + main loop : 1.521e+01 + epilogue : 8.196e-02 + total : 1.548e+01 + cputime/step: 2.173e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.680417e+02 2.400596e+00 100.00% + total FFT time 8.318452e+01 1.188350e+00 49.50% + lagrange multipliers 2.981301e-02 4.259002e-04 0.02% + local potentials 1.132464e+00 1.617806e-02 0.67% + non-local potentials 3.639604e+00 5.199434e-02 2.17% + ffm_dgemm 7.951496e-01 1.135928e-02 0.47% + fmf_dgemm 1.670029e+00 2.385756e-02 0.99% + m_diagonalize 3.262615e-03 4.660879e-05 0.00% + mmm_multiply 3.217810e-04 4.596871e-06 0.00% + SCVtrans 1.111058e-03 1.587226e-05 0.00% + + >>> job completed at Wed Mar 22 13:26:39 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:26:39 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03296 + APC u: 2 0.01849 + APC u: 3 0.01990 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30318 -0.09359 0.06003 ) - atomic mass = 15.995 + 2 H ( 1.55261 0.66549 -1.00356 ) - atomic mass = 1.008 + 3 H ( -0.64013 -1.26776 -0.89777 ) - atomic mass = 1.008 + G.C. ( 0.40522 -0.23195 -0.61377 ) + C.O.M. ( 0.32031 -0.11682 -0.05310 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:26:39 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719876774793e+01 -1.179461e-07 1.688046e-09 + 20 -1.719876796376e+01 -3.274653e-09 1.497207e-10 + 30 -1.719876796597e+01 -9.055015e-10 3.768875e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:26:55 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032962447 0.018492933 0.019903356 + + APC Point Charges: + -0.740982360 0.370989907 0.369992453 + + + total energy : -1.7198767966e+01 ( -5.73292e+00 /ion) + total orbital energy: -4.1040065398e+00 ( -1.02600e+00 /electron) + hartree energy : 1.7966262506e+01 ( 4.49157e+00 /electron) + exc-corr energy : -4.2368328173e+00 ( -1.05921e+00 /electron) + APC energy : -1.0199808564e-02 ( -3.39994e-03 /ion) + ion-ion energy : 3.5356907419e+00 ( 1.17856e+00 /ion) + + kinetic (planewave) : 1.2378124739e+01 ( 3.09453e+00 /electron) + V_local (planewave) : -4.5675116209e+01 ( -1.14188e+01 /electron) + V_nl (planewave) : -1.2451172169e+00 ( -3.11279e-01 /electron) + V_Coul (planewave) : 3.5932525011e+01 ( 8.98313e+00 /electron) + V_xc (planewave) : -5.4944228641e+00 ( -1.37361e+00 /electron) + K.S. V_APC energy : -8.8420099331e-02 ( -2.94734e-02 /ion) + Viral Coefficient : -1.3315531735e+00 + + orbital energy: + -2.7420556e-01 ( -7.462eV) + -3.4346574e-01 ( -9.346eV) + -5.0367045e-01 ( -13.706eV) + -9.3066152e-01 ( -25.325eV) + +== Center of Charge == + +spin up = ( 0.3265 -0.1255 -0.0947 ) +spin down = ( 0.3265 -0.1255 -0.0947 ) + total = ( 0.3265 -0.1255 -0.0947 ) +ionic = ( 0.3414 -0.1455 -0.1926 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1197 -0.1597 -0.7839 ) au +|mu| = 0.8089 au ( 2.0560 Debye ) + + + Ion Forces (au): + 1 O ( 0.00841 0.00321 -0.00180 ) + 2 H ( -0.00995 -0.00731 0.00501 ) + 3 H ( 0.00312 0.00233 -0.00147 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032962447 0.018492933 0.019903356 + + APC Point Charges: + -0.740982360 0.370989907 0.369992453 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.089 -2.075 -3.577 + 2 H 1.000 -0.711 0.774 -0.693 + 3 H 1.000 -0.723 0.789 -0.696 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.874e-01 + main loop : 1.520e+01 + epilogue : 8.304e-02 + total : 1.547e+01 + cputime/step: 2.172e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.835454e+02 2.622077e+00 100.00% + total FFT time 9.080036e+01 1.297148e+00 49.47% + lagrange multipliers 2.981301e-02 4.259002e-04 0.02% + local potentials 1.255656e+00 1.793794e-02 0.68% + non-local potentials 3.968929e+00 5.669899e-02 2.16% + ffm_dgemm 8.689244e-01 1.241321e-02 0.47% + fmf_dgemm 1.828717e+00 2.612452e-02 1.00% + m_diagonalize 3.476752e-03 4.966789e-05 0.00% + mmm_multiply 3.507860e-04 5.011229e-06 0.00% + SCVtrans 1.199914e-03 1.714163e-05 0.00% + + >>> job completed at Wed Mar 22 13:26:55 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:26:55 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03311 + APC u: 2 0.01852 + APC u: 3 0.02002 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30292 -0.09278 0.05972 ) - atomic mass = 15.995 + 2 H ( 1.55675 0.66124 -1.00811 ) - atomic mass = 1.008 + 3 H ( -0.64312 -1.26803 -0.89474 ) - atomic mass = 1.008 + G.C. ( 0.40552 -0.23319 -0.61438 ) + C.O.M. ( 0.32015 -0.11636 -0.05346 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:26:55 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719877621178e+01 -1.165163e-07 1.648981e-09 + 20 -1.719877642470e+01 -3.218972e-09 1.467855e-10 + 30 -1.719877642687e+01 -8.877059e-10 3.689561e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:27:10 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.033114919 0.018523052 0.020023140 + + APC Point Charges: + -0.740903327 0.370910054 0.369993273 + + + total energy : -1.7198776427e+01 ( -5.73293e+00 /ion) + total orbital energy: -4.1023988644e+00 ( -1.02560e+00 /electron) + hartree energy : 1.7960702965e+01 ( 4.49018e+00 /electron) + exc-corr energy : -4.2358850111e+00 ( -1.05897e+00 /electron) + APC energy : -1.0256140317e-02 ( -3.41871e-03 /ion) + ion-ion energy : 3.5283983474e+00 ( 1.17613e+00 /ion) + + kinetic (planewave) : 1.2374141616e+01 ( 3.09354e+00 /electron) + V_local (planewave) : -4.5661116551e+01 ( -1.14153e+01 /electron) + V_nl (planewave) : -1.2436429671e+00 ( -3.10911e-01 /electron) + V_Coul (planewave) : 3.5921405929e+01 ( 8.98035e+00 /electron) + V_xc (planewave) : -5.4931868910e+00 ( -1.37330e+00 /electron) + K.S. V_APC energy : -8.8881315163e-02 ( -2.96271e-02 /ion) + Viral Coefficient : -1.3315299753e+00 + + orbital energy: + -2.7416689e-01 ( -7.461eV) + -3.4344944e-01 ( -9.346eV) + -5.0330457e-01 ( -13.696eV) + -9.3027853e-01 ( -25.314eV) + +== Center of Charge == + +spin up = ( 0.3264 -0.1252 -0.0951 ) +spin down = ( 0.3264 -0.1252 -0.0951 ) + total = ( 0.3264 -0.1252 -0.0951 ) +ionic = ( 0.3414 -0.1454 -0.1931 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1203 -0.1621 -0.7842 ) au +|mu| = 0.8097 au ( 2.0580 Debye ) + + + Ion Forces (au): + 1 O ( 0.00933 0.00367 -0.00270 ) + 2 H ( -0.01100 -0.00790 0.00586 ) + 3 H ( 0.00323 0.00242 -0.00144 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.033114919 0.018523052 0.020023140 + + APC Point Charges: + -0.740903327 0.370910054 0.369993273 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.089 -2.074 -3.578 + 2 H 1.000 -0.710 0.774 -0.693 + 3 H 1.000 -0.724 0.790 -0.696 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.901e-01 + main loop : 1.520e+01 + epilogue : 8.224e-02 + total : 1.548e+01 + cputime/step: 2.172e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.990545e+02 2.843635e+00 100.00% + total FFT time 9.841785e+01 1.405969e+00 49.44% + lagrange multipliers 2.981301e-02 4.259002e-04 0.01% + local potentials 1.377527e+00 1.967896e-02 0.69% + non-local potentials 4.297225e+00 6.138893e-02 2.16% + ffm_dgemm 9.427488e-01 1.346784e-02 0.47% + fmf_dgemm 1.986003e+00 2.837147e-02 1.00% + m_diagonalize 3.715711e-03 5.308159e-05 0.00% + mmm_multiply 3.720040e-04 5.314343e-06 0.00% + SCVtrans 1.283846e-03 1.834066e-05 0.00% + + >>> job completed at Wed Mar 22 13:27:10 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:27:10 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03328 + APC u: 2 0.01856 + APC u: 3 0.02015 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30267 -0.09197 0.05940 ) - atomic mass = 15.995 + 2 H ( 1.56079 0.65693 -1.01263 ) - atomic mass = 1.008 + 3 H ( -0.64609 -1.26829 -0.89174 ) - atomic mass = 1.008 + G.C. ( 0.40579 -0.23444 -0.61499 ) + C.O.M. ( 0.31999 -0.11589 -0.05383 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:27:11 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719878482165e+01 -1.148640e-07 1.602574e-09 + 20 -1.719878503117e+01 -3.151882e-09 1.429151e-10 + 30 -1.719878503330e+01 -8.673275e-10 3.582155e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:27:26 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.033277730 0.018558691 0.020148449 + + APC Point Charges: + -0.740855684 0.370850189 0.370005495 + + + total energy : -1.7198785033e+01 ( -5.73293e+00 /ion) + total orbital energy: -4.1008620140e+00 ( -1.02522e+00 /electron) + hartree energy : 1.7955277640e+01 ( 4.48882e+00 /electron) + exc-corr energy : -4.2349602584e+00 ( -1.05874e+00 /electron) + APC energy : -1.0316464732e-02 ( -3.43882e-03 /ion) + ion-ion energy : 3.5212785645e+00 ( 1.17376e+00 /ion) + + kinetic (planewave) : 1.2370258048e+01 ( 3.09256e+00 /electron) + V_local (planewave) : -4.5647489409e+01 ( -1.14119e+01 /electron) + V_nl (planewave) : -1.2422049358e+00 ( -3.10551e-01 /electron) + V_Coul (planewave) : 3.5910555280e+01 ( 8.97764e+00 /electron) + V_xc (planewave) : -5.4919809978e+00 ( -1.37300e+00 /electron) + K.S. V_APC energy : -8.9371781661e-02 ( -2.97906e-02 /ion) + Viral Coefficient : -1.3315098196e+00 + + orbital energy: + -2.7413340e-01 ( -7.460eV) + -3.4344283e-01 ( -9.346eV) + -5.0294515e-01 ( -13.686eV) + -9.2990962e-01 ( -25.304eV) + +== Center of Charge == + +spin up = ( 0.3262 -0.1248 -0.0954 ) +spin down = ( 0.3262 -0.1248 -0.0954 ) + total = ( 0.3262 -0.1248 -0.0954 ) +ionic = ( 0.3413 -0.1454 -0.1935 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1208 -0.1646 -0.7844 ) au +|mu| = 0.8105 au ( 2.0601 Debye ) + + + Ion Forces (au): + 1 O ( 0.01022 0.00409 -0.00359 ) + 2 H ( -0.01200 -0.00845 0.00669 ) + 3 H ( 0.00333 0.00251 -0.00139 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.033277730 0.018558691 0.020148449 + + APC Point Charges: + -0.740855684 0.370850189 0.370005495 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.088 -2.073 -3.580 + 2 H 1.000 -0.709 0.774 -0.694 + 3 H 1.000 -0.724 0.791 -0.697 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.888e-01 + main loop : 1.525e+01 + epilogue : 8.163e-02 + total : 1.552e+01 + cputime/step: 2.178e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 2.146049e+02 3.065785e+00 100.00% + total FFT time 1.060520e+02 1.515029e+00 49.42% + lagrange multipliers 2.981301e-02 4.259002e-04 0.01% + local potentials 1.500153e+00 2.143076e-02 0.70% + non-local potentials 4.628065e+00 6.611522e-02 2.16% + ffm_dgemm 1.016673e+00 1.452390e-02 0.47% + fmf_dgemm 2.146075e+00 3.065821e-02 1.00% + m_diagonalize 3.949949e-03 5.642784e-05 0.00% + mmm_multiply 4.028350e-04 5.754786e-06 0.00% + SCVtrans 1.356799e-03 1.938284e-05 0.00% + + >>> job completed at Wed Mar 22 13:27:26 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.22Mar23.water.qmmm.mpi.1 b/examples/QUANTUM/NWChem/log.22Mar23.water.qmmm.mpi.1 new file mode 100644 index 0000000000..6494eb2bc8 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.water.qmmm.mpi.1 @@ -0,0 +1,159 @@ +LAMMPS (8 Feb 2023) +# QMMM with NWChem + +units real +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.water.qmmm +Reading data file ... + orthogonal box = (-6.879301 -6.879301 -6.879301) to (6.879301 6.879301 6.879301) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 4 bonds + reading angles ... + 2 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + +# QM atoms are 1st water +# MM atoms are 2nd water + +group qm molecule 1 +3 atoms in group qm +group mm molecule 2 +3 atoms in group mm + +# remove bonds/angles between QM atoms + +delete_bonds qm multi remove special +System init for delete_bonds ... +Deleting bonds ... + 2 total bonds, 2 turned on, 0 turned off + 1 total angles, 1 turned on, 0 turned off + 0 total dihedrals, 0 turned on, 0 turned off + 0 total impropers, 0 turned on, 0 turned off +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# pair style must define stand-alone short-range Coulombics +# must specify mixing explicitly b/c hybrid/overlay +# QM O,H = types 1,2 +# MM O,H = types 3,4 +# QM O,H atoms do not LJ interact with each other +# only MM O atoms LJ interact with other b/c MM H is zero +# MM/QM O do LJ interact with each other, same as pair of MM O atoms +# MM O and QM H do LJ interact with each other with non-zero H epsilon = 0.044 +# geometric mixing for epsilon, arithmetic for sigma +# this is to provide stability for QM H atoms + +# mixing only for MM-O/QM-O and MM-O/QM-H + +pair_style hybrid/overlay lj/cut 6.0 coul/cut 6.0 +pair_coeff 1 1 lj/cut 0.0 3.165558 +pair_coeff 2 2 lj/cut 0.0 0.7 +pair_coeff 3 3 lj/cut 0.155394 3.165558 +pair_coeff 4 4 lj/cut 0.0 0.7 +pair_coeff 1 3 lj/cut 0.155394 3.165558 +pair_coeff 2 3 lj/cut 0.08268818537130924 1.932779 +pair_coeff * * coul/cut + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 87287 loop geom + +# QMMM dynamics + +timestep 0.1 + +fix 1 all nve + +fix 2 qm mdi/qmmm potential elements O H O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press + +thermo 1 +run 10 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7 + ghost atom cutoff = 7 + binsize = 3.5, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut, perpetual, skip from (2) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair coul/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press + 0 0 300 4.4712151 0.95937448 -170.68507 -169.7257 3.3962859 0 -10627.88 -10794.209 -10789.738 -296.31483 + 1 16.919228 304.678 4.5409362 0.95696149 -170.42801 -169.47105 3.3391714 0 -10628.16 -10794.292 -10789.751 -305.47131 + 2 34.15349 311.21028 4.6382937 0.9544861 -170.14558 -169.1911 3.25367 0 -10628.467 -10794.404 -10789.766 -318.76873 + 3 51.665217 319.44283 4.7609921 0.9519482 -169.87321 -168.92126 3.1420353 0 -10628.766 -10794.545 -10789.784 -336.5052 + 4 70.038328 329.18599 4.9062046 0.94934821 -169.61529 -168.66594 3.0070837 0 -10629.053 -10794.712 -10789.806 -358.70074 + 5 88.743922 340.2199 5.0706544 0.94668697 -169.37336 -168.42667 2.8521374 0 -10629.326 -10794.901 -10789.83 -385.34191 + 6 106.66884 352.29871 5.2506777 0.94396585 -169.14843 -168.20446 2.6809583 0 -10629.585 -10795.108 -10789.857 -416.40137 + 7 124.39767 365.15522 5.4422918 0.94118664 -168.94159 -168.0004 2.4976729 0 -10629.827 -10795.33 -10789.888 -451.84095 + 8 142.3903 378.50608 5.6412736 0.93835162 -168.75364 -167.81529 2.3066899 0 -10630.053 -10795.562 -10789.921 -491.60675 + 9 159.79847 392.05743 5.8432436 0.93546349 -168.58491 -167.64945 2.1126114 0 -10630.263 -10795.8 -10789.956 -535.62553 + 10 177.34027 405.51042 6.0437477 0.9325254 -168.43613 -167.50361 1.9201417 0 -10630.455 -10796.038 -10789.994 -583.81036 +Loop time of 177.34 on 1 procs for 10 steps with 6 atoms + +Performance: 0.000 ns/day, 49261.193 hours/ns, 0.056 timesteps/s, 0.338 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.7731e-05 | 6.7731e-05 | 6.7731e-05 | 0.0 | 0.00 +Bond | 3.2954e-05 | 3.2954e-05 | 3.2954e-05 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.9729e-05 | 1.9729e-05 | 1.9729e-05 | 0.0 | 0.00 +Output | 0.00025255 | 0.00025255 | 0.00025255 | 0.0 | 0.00 +Modify | 177.34 | 177.34 | 177.34 | 0.0 |100.00 +Other | | 2.243e-05 | | | 0.00 + +Nlocal: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 56 ave 56 max 56 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 12 ave 12 max 12 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 12 +Ave neighs/atom = 2 +Ave special neighs/atom = 1 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:04:02 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.water.qmmm.plugin.2 b/examples/QUANTUM/NWChem/log.22Mar23.water.qmmm.plugin.2 new file mode 100644 index 0000000000..3ab99992bb --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.water.qmmm.plugin.2 @@ -0,0 +1,162 @@ +LAMMPS (8 Feb 2023) +# QMMM with NWChem + +units real +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.water.qmmm +Reading data file ... + orthogonal box = (-6.879301 -6.879301 -6.879301) to (6.879301 6.879301 6.879301) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 6 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 4 bonds + reading angles ... + 2 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +# QM atoms are 1st water +# MM atoms are 2nd water + +group qm molecule 1 +3 atoms in group qm +group mm molecule 2 +3 atoms in group mm + +# remove bonds/angles between QM atoms + +delete_bonds qm multi remove special +System init for delete_bonds ... +Deleting bonds ... + 2 total bonds, 2 turned on, 0 turned off + 1 total angles, 1 turned on, 0 turned off + 0 total dihedrals, 0 turned on, 0 turned off + 0 total impropers, 0 turned on, 0 turned off +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# pair style must define stand-alone short-range Coulombics +# must specify mixing explicitly b/c hybrid/overlay +# QM O,H = types 1,2 +# MM O,H = types 3,4 +# QM O,H atoms do not LJ interact with each other +# only MM O atoms LJ interact with other b/c MM H is zero +# MM/QM O do LJ interact with each other, same as pair of MM O atoms +# MM O and QM H do LJ interact with each other with non-zero H epsilon = 0.044 +# geometric mixing for epsilon, arithmetic for sigma +# this is to provide stability for QM H atoms + +# mixing only for MM-O/QM-O and MM-O/QM-H + +pair_style hybrid/overlay lj/cut 6.0 coul/cut 6.0 +pair_coeff 1 1 lj/cut 0.0 3.165558 +pair_coeff 2 2 lj/cut 0.0 0.7 +pair_coeff 3 3 lj/cut 0.155394 3.165558 +pair_coeff 4 4 lj/cut 0.0 0.7 +pair_coeff 1 3 lj/cut 0.155394 3.165558 +pair_coeff 2 3 lj/cut 0.08268818537130924 1.932779 +pair_coeff * * coul/cut + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 87287 loop geom + +# QMMM dynamics + +timestep 0.1 + +fix 1 all nve + +fix 2 qm mdi/qmmm potential elements O H O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press +thermo 1 + +variable p equal extract_setting(world_size) + +mdi plugin nwchem_mdi mdi "-role ENGINE -name NWChem -method LINK" extra "template.water.nw water.nw log.water.pwdft.qmmm.plugin.$p" command "run 10" +run 10 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7 + ghost atom cutoff = 7 + binsize = 3.5, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut, perpetual, skip from (2) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair coul/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.453 | 7.453 | 7.453 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press + 0 0 300 4.4712151 0.95937448 -170.68507 -169.7257 3.3962859 0 -10627.88 -10794.209 -10789.738 -296.31485 + 1 15.528918 304.678 4.5409362 0.95696149 -170.42798 -169.47102 3.3391714 0 -10628.16 -10794.292 -10789.751 -305.47106 + 2 30.82596 311.2103 4.638294 0.9544861 -170.14543 -169.19094 3.25367 0 -10628.467 -10794.404 -10789.766 -318.76733 + 3 46.12067 319.44288 4.7609928 0.9519482 -169.8732 -168.92125 3.1420353 0 -10628.766 -10794.545 -10789.784 -336.50512 + 4 61.426937 329.18604 4.9062053 0.94934821 -169.61533 -168.66598 3.0070837 0 -10629.053 -10794.712 -10789.806 -358.70105 + 5 76.974028 340.21992 5.0706548 0.94668697 -169.3735 -168.42681 2.8521374 0 -10629.326 -10794.901 -10789.83 -385.34313 + 6 92.514159 352.2987 5.2506775 0.94396585 -169.1486 -168.20464 2.6809583 0 -10629.584 -10795.108 -10789.857 -416.4029 + 7 108.02602 365.15519 5.4422913 0.94118664 -168.94156 -168.00037 2.497673 0 -10629.827 -10795.33 -10789.888 -451.84068 + 8 123.53064 378.50604 5.641273 0.93835162 -168.75364 -167.81529 2.3066899 0 -10630.053 -10795.562 -10789.921 -491.60674 + 9 139.03936 392.05738 5.8432429 0.93546349 -168.58499 -167.64953 2.1126114 0 -10630.263 -10795.8 -10789.956 -535.62626 + 10 154.58942 405.51036 6.0437468 0.9325254 -168.43613 -167.50361 1.9201417 0 -10630.455 -10796.038 -10789.994 -583.81041 +Loop time of 154.589 on 2 procs for 10 steps with 6 atoms + +Performance: 0.001 ns/day, 42941.510 hours/ns, 0.065 timesteps/s, 0.388 atom-step/s +94.9% CPU use with 2 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.1041e-05 | 5.223e-05 | 5.342e-05 | 0.0 | 0.00 +Bond | 1.5014e-05 | 2.1316e-05 | 2.7617e-05 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 8.387e-05 | 8.7597e-05 | 9.1324e-05 | 0.0 | 0.00 +Output | 0.00018411 | 0.00020226 | 0.0002204 | 0.0 | 0.00 +Modify | 154.59 | 154.59 | 154.59 | 0.0 |100.00 +Other | | 4.372e-05 | | | 0.00 + +Nlocal: 3 ave 4 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 42 ave 46 max 38 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 6 ave 9 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 12 +Ave neighs/atom = 2 +Ave special neighs/atom = 1 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:03:34 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.zeolite.pwdft.qmmm.mpi.8 b/examples/QUANTUM/NWChem/log.22Mar23.zeolite.pwdft.qmmm.mpi.8 new file mode 100644 index 0000000000..f5c44e8726 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.zeolite.pwdft.qmmm.mpi.8 @@ -0,0 +1,1239 @@ + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:22:00 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + generating 1d pseudopotential file: ./C.psp + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + writing formatted psp filename: ./C.vpp + + writing formatted psp filename: ./H.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 8.00000 norm=11.20054 corrected norm=8.00000 (error=3.20054) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( 0.00000 0.00000 0.00000 ) - atomic mass = 12.000 + 2 H ( 0.00000 -1.68186 -1.18920 ) - atomic mass = 1.008 + 3 H ( 0.00000 1.68186 -1.18920 ) - atomic mass = 1.008 + 4 H ( -1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + 5 H ( 1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 48 x 48 x 48 ( 24443 waves 3055 per task) + wavefnc cutoff = 10.000 fft = 48 x 48 x 48 ( 8635 waves 1082 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 48 x 48 x 48 ( 24443 waves 3056 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:22:00 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 2.212667000976e+01 -9.073869e-02 3.070996e-08 + 20 3.043497017603e+01 -1.156230e-01 3.079984e-08 + 30 -3.268576229723e+00 -8.019197e-01 1.544403e-03 + 40 -6.163954158559e+00 -2.156913e-01 1.343751e-03 + 50 -7.761069972067e+00 -6.910690e-02 9.971562e-04 + 60 -8.004618980049e+00 -2.445677e-04 2.207620e-06 + 70 -8.004884338953e+00 -3.872844e-07 5.817324e-09 + 80 -8.004884709510e+00 -5.000125e-10 2.370000e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:22:07 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -8.0048847095e+00 ( -1.60098e+00 /ion) + total orbital energy: -3.3307444815e+00 ( -8.32686e-01 /electron) + hartree energy : 1.1149923043e+01 ( 2.78748e+00 /electron) + exc-corr energy : -3.1592006040e+00 ( -7.89800e-01 /electron) + ion-ion energy : 5.5453342775e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.0257777697e+00 ( 1.50644e+00 /electron) + V_local (planewave) : -2.6995463905e+01 ( -6.74887e+00 /electron) + V_nl (planewave) : -5.7125528990e-01 ( -1.42814e-01 /electron) + V_Coul (planewave) : 2.2299846085e+01 ( 5.57496e+00 /electron) + V_xc (planewave) : -4.0896491410e+00 ( -1.02241e+00 /electron) + Viral Coefficient : -1.5527493062e+00 + + orbital energy: + -3.4457879e-01 ( -9.377eV) + -3.4457910e-01 ( -9.377eV) + -3.4460887e-01 ( -9.377eV) + -6.3160548e-01 ( -17.187eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 0.0000 ) +spin down = ( 0.0000 -0.0000 0.0000 ) + total = ( 0.0000 -0.0000 0.0000 ) +ionic = ( 0.0000 0.0000 0.0000 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000 0.0000 -0.0000 ) au +|mu| = 0.0000 au ( 0.0000 Debye ) + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -4.357 4.000 -0.357 + 2 H -0.911 1.000 0.089 + 3 H -0.911 1.000 0.089 + 4 H -0.911 1.000 0.089 + 5 H -0.911 1.000 0.089 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 0.118 -0.153 -4.322 + 2 H 1.000 -0.880 1.004 -1.035 + 3 H 1.000 -0.880 1.004 -1.035 + 4 H 1.000 -0.880 1.004 -1.035 + 5 H 1.000 -0.880 1.004 -1.035 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.988e-01 + main loop : 6.403e+00 + epilogue : 1.224e-02 + total : 6.714e+00 + cputime/step: 1.654e-02 ( 387 evaluations, 80 linesearches) + + Time spent doing total step percent + total time 6.720210e+00 1.736488e-02 100.00% + total FFT time 3.878963e+00 1.002316e-02 57.72% + lagrange multipliers 6.152792e-03 1.589869e-05 0.09% + local potentials 1.851190e-04 4.783437e-07 0.00% + non-local potentials 1.544448e-01 3.990820e-04 2.30% + ffm_dgemm 4.568343e-02 1.180450e-04 0.68% + fmf_dgemm 3.140507e-02 8.115006e-05 0.47% + m_diagonalize 1.843176e-03 4.762729e-06 0.03% + mmm_multiply 1.517620e-04 3.921499e-07 0.00% + SCVtrans 4.847780e-04 1.252656e-06 0.01% + + >>> job completed at Wed Mar 22 13:22:07 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:22:07 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + writing formatted psp filename: ./C.vpp + + writing formatted psp filename: ./H.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( 0.00000 0.00000 0.00000 ) - atomic mass = 12.000 + 2 H ( 0.00000 -1.68186 -1.18920 ) - atomic mass = 1.008 + 3 H ( 0.00000 1.68186 -1.18920 ) - atomic mass = 1.008 + 4 H ( -1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + 5 H ( 1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 40.000 fft = 70 x 70 x 70 ( 69109 waves 8638 per task) + wavefnc cutoff = 20.000 fft = 70 x 70 x 70 ( 24443 waves 3058 per task) + + Ewald parameters: + energy cutoff = 40.000 fft = 70 x 70 x 70 ( 69109 waves 8639 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:22:07 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -8.100886401637e+00 -2.403715e-05 2.050736e-07 + 20 -8.100916832098e+00 -5.390028e-08 8.935025e-10 + 30 -8.100916942729e+00 -6.377725e-10 2.740636e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:22:14 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -8.1009169427e+00 ( -1.62018e+00 /ion) + total orbital energy: -3.3061482981e+00 ( -8.26537e-01 /electron) + hartree energy : 1.1275955423e+01 ( 2.81899e+00 /electron) + exc-corr energy : -3.1783710151e+00 ( -7.94593e-01 /electron) + ion-ion energy : 5.5453342775e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.2995969593e+00 ( 1.57490e+00 /electron) + V_local (planewave) : -2.7309842579e+01 ( -6.82746e+00 /electron) + V_nl (planewave) : -7.3359000842e-01 ( -1.83398e-01 /electron) + V_Coul (planewave) : 2.2551910846e+01 ( 5.63798e+00 /electron) + V_xc (planewave) : -4.1142235159e+00 ( -1.02856e+00 /electron) + Viral Coefficient : -1.5248190193e+00 + + orbital energy: + -3.4481163e-01 ( -9.383eV) + -3.4482376e-01 ( -9.383eV) + -3.4482376e-01 ( -9.383eV) + -6.1861499e-01 ( -16.834eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 -0.0000 ) +spin down = ( 0.0000 -0.0000 -0.0000 ) + total = ( 0.0000 -0.0000 -0.0000 ) +ionic = ( 0.0000 0.0000 0.0000 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000 0.0000 0.0000 ) au +|mu| = 0.0000 au ( 0.0000 Debye ) + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -4.413 4.000 -0.413 + 2 H -0.897 1.000 0.103 + 3 H -0.897 1.000 0.103 + 4 H -0.897 1.000 0.103 + 5 H -0.897 1.000 0.103 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 0.005 -0.109 -4.310 + 2 H 1.000 -0.863 0.973 -1.007 + 3 H 1.000 -0.863 0.973 -1.007 + 4 H 1.000 -0.863 0.973 -1.007 + 5 H 1.000 -0.863 0.973 -1.007 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.326e-01 + main loop : 6.782e+00 + epilogue : 3.724e-02 + total : 7.252e+00 + cputime/step: 6.280e-02 ( 108 evaluations, 30 linesearches) + + Time spent doing total step percent + total time 1.399813e+01 1.296123e-01 100.00% + total FFT time 8.280919e+00 7.667518e-02 59.16% + lagrange multipliers 1.093935e-02 1.012903e-04 0.08% + local potentials 8.399840e-04 7.777630e-06 0.01% + non-local potentials 3.016410e-01 2.792972e-03 2.15% + ffm_dgemm 9.550159e-02 8.842740e-04 0.68% + fmf_dgemm 5.757758e-02 5.331258e-04 0.41% + m_diagonalize 2.503998e-03 2.318517e-05 0.02% + mmm_multiply 2.029370e-04 1.879046e-06 0.00% + SCVtrans 6.226800e-04 5.765556e-06 0.00% + + >>> job completed at Wed Mar 22 13:22:14 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:22:14 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.08594 + APC u: 2 0.00683 + APC u: 3 0.01041 + APC u: 4 0.01015 + APC u: 5 0.01373 + - self-consistent + + writing formatted psp filename: ./C.vpp + + writing formatted psp filename: ./H.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( 0.00000 0.00000 0.00000 ) - atomic mass = 12.000 + 2 H ( 0.00000 -1.68186 -1.18920 ) - atomic mass = 1.008 + 3 H ( 0.00000 1.68186 -1.18920 ) - atomic mass = 1.008 + 4 H ( -1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + 5 H ( 1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + wavefnc cutoff = 30.000 fft = 80 x 80 x 80 ( 44864 waves 5608 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:22:15 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -8.182002552577e+00 -6.061960e-04 1.730027e-05 + 20 -8.182838159664e+00 -7.879714e-06 9.545575e-08 + 30 -8.182846891944e+00 -7.012609e-08 7.247563e-10 + 40 -8.182847052999e+00 -1.416657e-09 8.184430e-12 + 50 -8.182847053862e+00 -8.627232e-10 2.687794e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:22:33 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.085935751 0.006829099 0.010413934 0.010145375 0.013730210 + + APC Point Charges: + -1.525526267 0.390010478 0.381021996 0.381739362 0.372754430 + + + total energy : -8.1828470539e+00 ( -1.63657e+00 /ion) + total orbital energy: -4.5638883941e+00 ( -1.14097e+00 /electron) + hartree energy : 1.1599523312e+01 ( 2.89988e+00 /electron) + exc-corr energy : -3.2070424736e+00 ( -8.01761e-01 /electron) + APC energy : -1.1547500130e-01 ( -2.30950e-02 /ion) + ion-ion energy : 5.5453335893e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.3978294148e+00 ( 1.59946e+00 /electron) + V_local (planewave) : -2.9282894508e+01 ( -7.32072e+00 /electron) + V_nl (planewave) : -7.2332420570e-01 ( -1.80831e-01 /electron) + V_Coul (planewave) : 2.3199046623e+01 ( 5.79976e+00 /electron) + V_xc (planewave) : -4.1545457187e+00 ( -1.03864e+00 /electron) + K.S. V_APC energy : -1.6032028190e+00 ( -3.20641e-01 /ion) + Viral Coefficient : -1.7133494969e+00 + + orbital energy: + -4.9914369e-01 ( -13.582eV) + -4.9954375e-01 ( -13.593eV) + -4.9994015e-01 ( -13.604eV) + -7.8331660e-01 ( -21.315eV) + +== Center of Charge == + +spin up = ( 0.0019 0.0019 0.0025 ) +spin down = ( 0.0019 0.0019 0.0025 ) + total = ( 0.0019 0.0019 0.0025 ) +ionic = ( 0.0000 0.0000 0.0000 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0153 -0.0154 -0.0200 ) au +|mu| = 0.0295 au ( 0.0750 Debye ) + + + Ion Forces (au): + 1 C ( -0.00017 -0.00015 -0.00020 ) + 2 H ( -0.00045 0.01416 0.00973 ) + 3 H ( -0.00047 -0.01307 0.00829 ) + 4 H ( 0.01229 -0.00047 -0.00962 ) + 5 H ( -0.01120 -0.00048 -0.00820 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.085935751 0.006829099 0.010413934 0.010145375 0.013730210 + + APC Point Charges: + -1.525526267 0.390010478 0.381021996 0.381739362 0.372754430 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -5.526 4.000 -1.526 + 2 H -0.610 1.000 0.390 + 3 H -0.619 1.000 0.381 + 4 H -0.618 1.000 0.382 + 5 H -0.627 1.000 0.373 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 -1.892 4.158 -7.791 + 2 H 1.000 -0.930 1.102 -0.782 + 3 H 1.000 -0.950 1.144 -0.813 + 4 H 1.000 -0.948 1.140 -0.811 + 5 H 1.000 -0.968 1.182 -0.842 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 5.609e-01 + main loop : 1.800e+01 + epilogue : 1.055e-01 + total : 1.867e+01 + cputime/step: 1.242e-01 ( 145 evaluations, 41 linesearches) + + Time spent doing total step percent + total time 3.270758e+01 2.255695e-01 100.00% + total FFT time 1.689736e+01 1.165335e-01 51.66% + lagrange multipliers 1.969867e-02 1.358529e-04 0.06% + local potentials 7.676014e-02 5.293803e-04 0.23% + non-local potentials 6.861524e-01 4.732085e-03 2.10% + ffm_dgemm 2.318948e-01 1.599275e-03 0.71% + fmf_dgemm 1.241573e-01 8.562569e-04 0.38% + m_diagonalize 3.465406e-03 2.389935e-05 0.01% + mmm_multiply 2.889440e-04 1.992717e-06 0.00% + SCVtrans 8.250200e-04 5.689793e-06 0.00% + + >>> job completed at Wed Mar 22 13:22:33 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:22:33 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.08592 + APC u: 2 0.00693 + APC u: 3 0.01045 + APC u: 4 0.01018 + APC u: 5 0.01396 + - self-consistent + + reading formatted psp filename: ./C.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( -0.00149 -0.00015 0.00097 ) - atomic mass = 12.000 + 2 H ( -0.00225 -1.67825 -1.18901 ) - atomic mass = 1.008 + 3 H ( 0.00499 1.68208 -1.18766 ) - atomic mass = 1.008 + 4 H ( -1.67785 0.00280 1.19195 ) - atomic mass = 1.008 + 5 H ( 1.67800 -0.00211 1.18471 ) - atomic mass = 1.008 + G.C. ( 0.00028 0.00087 0.00019 ) + C.O.M. ( -0.00093 0.00017 0.00072 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + wavefnc cutoff = 30.000 fft = 80 x 80 x 80 ( 44864 waves 5608 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:22:33 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -8.182830536518e+00 -2.197608e-07 2.256621e-09 + 20 -8.182830900682e+00 -4.328632e-09 9.765043e-11 + 30 -8.182830904722e+00 -8.535181e-10 2.468428e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:22:42 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.085920346 0.006933668 0.010451605 0.010183254 0.013955978 + + APC Point Charges: + -1.526802283 0.389888597 0.380616017 0.381187413 0.375110256 + + + total energy : -8.1828309047e+00 ( -1.63657e+00 /ion) + total orbital energy: -4.5679465555e+00 ( -1.14199e+00 /electron) + hartree energy : 1.1610278762e+01 ( 2.90257e+00 /electron) + exc-corr energy : -3.2089794445e+00 ( -8.02245e-01 /electron) + APC energy : -1.1538521623e-01 ( -2.30770e-02 /ion) + ion-ion energy : 5.5582545959e+00 ( 1.11165e+00 /ion) + + kinetic (planewave) : 6.4047222364e+00 ( 1.60118e+00 /electron) + V_local (planewave) : -2.9310994972e+01 ( -7.32775e+00 /electron) + V_nl (planewave) : -7.2516607956e-01 ( -1.81292e-01 /electron) + V_Coul (planewave) : 2.3220557524e+01 ( 5.80514e+00 /electron) + V_xc (planewave) : -4.1570652645e+00 ( -1.03927e+00 /electron) + K.S. V_APC energy : -1.6044392132e+00 ( -3.20888e-01 /ion) + Viral Coefficient : -1.7132154037e+00 + + orbital energy: + -4.9948563e-01 ( -13.592eV) + -4.9986441e-01 ( -13.602eV) + -5.0066215e-01 ( -13.624eV) + -7.8396109e-01 ( -21.333eV) + +== Center of Charge == + +spin up = ( 0.0005 0.0022 0.0028 ) +spin down = ( 0.0005 0.0022 0.0028 ) + total = ( 0.0005 0.0022 0.0028 ) +ionic = ( -0.0004 0.0005 0.0005 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0068 -0.0137 -0.0188 ) au +|mu| = 0.0242 au ( 0.0616 Debye ) + + + Ion Forces (au): + 1 C ( -0.00101 0.00045 -0.00133 ) + 2 H ( 0.00006 0.01334 0.00924 ) + 3 H ( 0.00011 -0.01288 0.00824 ) + 4 H ( 0.01139 -0.00053 -0.00834 ) + 5 H ( -0.01054 -0.00039 -0.00781 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.085920346 0.006933668 0.010451605 0.010183254 0.013955978 + + APC Point Charges: + -1.526802283 0.389888597 0.380616017 0.381187413 0.375110256 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -5.527 4.000 -1.527 + 2 H -0.610 1.000 0.390 + 3 H -0.619 1.000 0.381 + 4 H -0.619 1.000 0.381 + 5 H -0.625 1.000 0.375 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 -1.884 4.140 -7.783 + 2 H 1.000 -0.932 1.105 -0.783 + 3 H 1.000 -0.948 1.142 -0.813 + 4 H 1.000 -0.954 1.152 -0.817 + 5 H 1.000 -0.961 1.166 -0.830 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.852e-01 + main loop : 8.737e+00 + epilogue : 7.831e-02 + total : 9.300e+00 + cputime/step: 1.213e-01 ( 72 evaluations, 23 linesearches) + + Time spent doing total step percent + total time 4.202364e+01 5.836616e-01 100.00% + total FFT time 2.092312e+01 2.905989e-01 49.79% + lagrange multipliers 1.969867e-02 2.735926e-04 0.05% + local potentials 1.194018e-01 1.658359e-03 0.28% + non-local potentials 8.690730e-01 1.207046e-02 2.07% + ffm_dgemm 2.978448e-01 4.136734e-03 0.71% + fmf_dgemm 1.627067e-01 2.259815e-03 0.39% + m_diagonalize 4.032853e-03 5.601185e-05 0.01% + mmm_multiply 3.368130e-04 4.677958e-06 0.00% + SCVtrans 9.406600e-04 1.306472e-05 0.00% + + >>> job completed at Wed Mar 22 13:22:42 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:22:42 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.08591 + APC u: 2 0.00704 + APC u: 3 0.01049 + APC u: 4 0.01022 + APC u: 5 0.01418 + - self-consistent + + reading formatted psp filename: ./C.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( -0.00295 -0.00026 0.00196 ) - atomic mass = 12.000 + 2 H ( -0.00451 -1.67463 -1.18884 ) - atomic mass = 1.008 + 3 H ( 0.00998 1.68228 -1.18614 ) - atomic mass = 1.008 + 4 H ( -1.67384 0.00559 1.19473 ) - atomic mass = 1.008 + 5 H ( 1.67415 -0.00423 1.18024 ) - atomic mass = 1.008 + G.C. ( 0.00057 0.00175 0.00039 ) + C.O.M. ( -0.00184 0.00037 0.00147 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + wavefnc cutoff = 30.000 fft = 80 x 80 x 80 ( 44864 waves 5608 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:22:43 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -8.182810981296e+00 -2.215203e-07 2.287391e-09 + 20 -8.182811349779e+00 -4.397116e-09 9.867630e-11 + 30 -8.182811353896e+00 -8.712249e-10 2.529314e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:22:52 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.085906808 0.007038029 0.010488847 0.010220347 0.014180797 + + APC Point Charges: + -1.528276296 0.389813767 0.380247595 0.380646249 0.377568684 + + + total energy : -8.1828113539e+00 ( -1.63656e+00 /ion) + total orbital energy: -4.5719731943e+00 ( -1.14299e+00 /electron) + hartree energy : 1.1620965705e+01 ( 2.90524e+00 /electron) + exc-corr energy : -3.2109106077e+00 ( -8.02728e-01 /electron) + APC energy : -1.1531289664e-01 ( -2.30626e-02 /ion) + ion-ion energy : 5.5711220539e+00 ( 1.11422e+00 /ion) + + kinetic (planewave) : 6.4116085002e+00 ( 1.60290e+00 /electron) + V_local (planewave) : -2.9338922355e+01 ( -7.33473e+00 /electron) + V_nl (planewave) : -7.2701401240e-01 ( -1.81754e-01 /electron) + V_Coul (planewave) : 2.3241931410e+01 ( 5.81048e+00 /electron) + V_xc (planewave) : -4.1595767371e+00 ( -1.03989e+00 /electron) + K.S. V_APC energy : -1.6056522586e+00 ( -3.21130e-01 /ion) + Viral Coefficient : -1.7130774117e+00 + + orbital energy: + -4.9974205e-01 ( -13.599eV) + -5.0024034e-01 ( -13.612eV) + -5.0140335e-01 ( -13.644eV) + -7.8460085e-01 ( -21.350eV) + +== Center of Charge == + +spin up = ( -0.0010 0.0025 0.0032 ) +spin down = ( -0.0010 0.0025 0.0032 ) + total = ( -0.0010 0.0025 0.0032 ) +ionic = ( -0.0007 0.0010 0.0010 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0018 -0.0121 -0.0176 ) au +|mu| = 0.0214 au ( 0.0545 Debye ) + + + Ion Forces (au): + 1 C ( -0.00190 0.00106 -0.00250 ) + 2 H ( 0.00059 0.01253 0.00875 ) + 3 H ( 0.00070 -0.01270 0.00819 ) + 4 H ( 0.01051 -0.00059 -0.00703 ) + 5 H ( -0.00986 -0.00030 -0.00742 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.085906808 0.007038029 0.010488847 0.010220347 0.014180797 + + APC Point Charges: + -1.528276296 0.389813767 0.380247595 0.380646249 0.377568684 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -5.528 4.000 -1.528 + 2 H -0.610 1.000 0.390 + 3 H -0.620 1.000 0.380 + 4 H -0.619 1.000 0.381 + 5 H -0.622 1.000 0.378 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 -1.879 4.126 -7.775 + 2 H 1.000 -0.933 1.108 -0.785 + 3 H 1.000 -0.946 1.140 -0.814 + 4 H 1.000 -0.960 1.163 -0.823 + 5 H 1.000 -0.954 1.149 -0.818 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.858e-01 + main loop : 9.108e+00 + epilogue : 9.517e-02 + total : 9.689e+00 + cputime/step: 1.248e-01 ( 73 evaluations, 23 linesearches) + + Time spent doing total step percent + total time 5.174306e+01 7.088090e-01 100.00% + total FFT time 2.516682e+01 3.447510e-01 48.64% + lagrange multipliers 1.969867e-02 2.698448e-04 0.04% + local potentials 1.599026e-01 2.190446e-03 0.31% + non-local potentials 1.062476e+00 1.455447e-02 2.05% + ffm_dgemm 3.694323e-01 5.060717e-03 0.71% + fmf_dgemm 2.000022e-01 2.739756e-03 0.39% + m_diagonalize 4.556421e-03 6.241673e-05 0.01% + mmm_multiply 3.813920e-04 5.224548e-06 0.00% + SCVtrans 1.060802e-03 1.453153e-05 0.00% + + >>> job completed at Wed Mar 22 13:22:52 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.22Mar23.zeolite.pwdft.qmmm.plugin.8 b/examples/QUANTUM/NWChem/log.22Mar23.zeolite.pwdft.qmmm.plugin.8 new file mode 100644 index 0000000000..d7af7a9ff4 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.zeolite.pwdft.qmmm.plugin.8 @@ -0,0 +1,1238 @@ + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:29:39 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + writing formatted psp filename: ./C.vpp + + writing formatted psp filename: ./H.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 8.00000 norm=11.20054 corrected norm=8.00000 (error=3.20054) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( 0.00000 0.00000 0.00000 ) - atomic mass = 12.000 + 2 H ( 0.00000 -1.68186 -1.18920 ) - atomic mass = 1.008 + 3 H ( 0.00000 1.68186 -1.18920 ) - atomic mass = 1.008 + 4 H ( -1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + 5 H ( 1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 48 x 48 x 48 ( 24443 waves 3055 per task) + wavefnc cutoff = 10.000 fft = 48 x 48 x 48 ( 8635 waves 1082 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 48 x 48 x 48 ( 24443 waves 3056 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:29:39 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 2.212667000976e+01 -9.073869e-02 3.070996e-08 + 20 3.043497017603e+01 -1.156230e-01 3.079984e-08 + 30 -3.268576229723e+00 -8.019197e-01 1.544403e-03 + 40 -6.163954158559e+00 -2.156913e-01 1.343751e-03 + 50 -7.761069972067e+00 -6.910690e-02 9.971562e-04 + 60 -8.004618980049e+00 -2.445677e-04 2.207620e-06 + 70 -8.004884338953e+00 -3.872844e-07 5.817324e-09 + 80 -8.004884709510e+00 -5.000125e-10 2.370000e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:29:46 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -8.0048847095e+00 ( -1.60098e+00 /ion) + total orbital energy: -3.3307444815e+00 ( -8.32686e-01 /electron) + hartree energy : 1.1149923043e+01 ( 2.78748e+00 /electron) + exc-corr energy : -3.1592006040e+00 ( -7.89800e-01 /electron) + ion-ion energy : 5.5453342775e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.0257777697e+00 ( 1.50644e+00 /electron) + V_local (planewave) : -2.6995463905e+01 ( -6.74887e+00 /electron) + V_nl (planewave) : -5.7125528990e-01 ( -1.42814e-01 /electron) + V_Coul (planewave) : 2.2299846085e+01 ( 5.57496e+00 /electron) + V_xc (planewave) : -4.0896491410e+00 ( -1.02241e+00 /electron) + Viral Coefficient : -1.5527493062e+00 + + orbital energy: + -3.4457879e-01 ( -9.377eV) + -3.4457910e-01 ( -9.377eV) + -3.4460887e-01 ( -9.377eV) + -6.3160548e-01 ( -17.187eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 0.0000 ) +spin down = ( 0.0000 -0.0000 0.0000 ) + total = ( 0.0000 -0.0000 0.0000 ) +ionic = ( 0.0000 0.0000 0.0000 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000 0.0000 -0.0000 ) au +|mu| = 0.0000 au ( 0.0000 Debye ) + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -4.357 4.000 -0.357 + 2 H -0.911 1.000 0.089 + 3 H -0.911 1.000 0.089 + 4 H -0.911 1.000 0.089 + 5 H -0.911 1.000 0.089 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 0.118 -0.153 -4.322 + 2 H 1.000 -0.880 1.004 -1.035 + 3 H 1.000 -0.880 1.004 -1.035 + 4 H 1.000 -0.880 1.004 -1.035 + 5 H 1.000 -0.880 1.004 -1.035 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.758e-01 + main loop : 6.764e+00 + epilogue : 1.571e-02 + total : 6.955e+00 + cputime/step: 1.748e-02 ( 387 evaluations, 80 linesearches) + + Time spent doing total step percent + total time 7.012158e+00 1.811927e-02 100.00% + total FFT time 3.804680e+00 9.831214e-03 54.26% + lagrange multipliers 5.167837e-03 1.335358e-05 0.07% + local potentials 2.635560e-04 6.810233e-07 0.00% + non-local potentials 1.484669e-01 3.836354e-04 2.12% + ffm_dgemm 3.174551e-02 8.202974e-05 0.45% + fmf_dgemm 6.780997e-02 1.752196e-04 0.97% + m_diagonalize 1.872389e-03 4.838214e-06 0.03% + mmm_multiply 1.975720e-04 5.105220e-07 0.00% + SCVtrans 6.013160e-04 1.553788e-06 0.01% + + >>> job completed at Wed Mar 22 13:29:46 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:29:46 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + writing formatted psp filename: ./C.vpp + + writing formatted psp filename: ./H.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( 0.00000 0.00000 0.00000 ) - atomic mass = 12.000 + 2 H ( 0.00000 -1.68186 -1.18920 ) - atomic mass = 1.008 + 3 H ( 0.00000 1.68186 -1.18920 ) - atomic mass = 1.008 + 4 H ( -1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + 5 H ( 1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 40.000 fft = 70 x 70 x 70 ( 69109 waves 8638 per task) + wavefnc cutoff = 20.000 fft = 70 x 70 x 70 ( 24443 waves 3058 per task) + + Ewald parameters: + energy cutoff = 40.000 fft = 70 x 70 x 70 ( 69109 waves 8639 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:29:46 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -8.100886401637e+00 -2.403715e-05 2.050736e-07 + 20 -8.100916832098e+00 -5.390028e-08 8.935025e-10 + 30 -8.100916942729e+00 -6.377725e-10 2.740636e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:29:54 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -8.1009169427e+00 ( -1.62018e+00 /ion) + total orbital energy: -3.3061482981e+00 ( -8.26537e-01 /electron) + hartree energy : 1.1275955423e+01 ( 2.81899e+00 /electron) + exc-corr energy : -3.1783710151e+00 ( -7.94593e-01 /electron) + ion-ion energy : 5.5453342775e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.2995969593e+00 ( 1.57490e+00 /electron) + V_local (planewave) : -2.7309842579e+01 ( -6.82746e+00 /electron) + V_nl (planewave) : -7.3359000842e-01 ( -1.83398e-01 /electron) + V_Coul (planewave) : 2.2551910846e+01 ( 5.63798e+00 /electron) + V_xc (planewave) : -4.1142235159e+00 ( -1.02856e+00 /electron) + Viral Coefficient : -1.5248190193e+00 + + orbital energy: + -3.4481163e-01 ( -9.383eV) + -3.4482376e-01 ( -9.383eV) + -3.4482376e-01 ( -9.383eV) + -6.1861499e-01 ( -16.834eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 -0.0000 ) +spin down = ( 0.0000 -0.0000 -0.0000 ) + total = ( 0.0000 -0.0000 -0.0000 ) +ionic = ( 0.0000 0.0000 0.0000 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000 0.0000 0.0000 ) au +|mu| = 0.0000 au ( 0.0000 Debye ) + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -4.413 4.000 -0.413 + 2 H -0.897 1.000 0.103 + 3 H -0.897 1.000 0.103 + 4 H -0.897 1.000 0.103 + 5 H -0.897 1.000 0.103 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 0.005 -0.109 -4.310 + 2 H 1.000 -0.863 0.973 -1.007 + 3 H 1.000 -0.863 0.973 -1.007 + 4 H 1.000 -0.863 0.973 -1.007 + 5 H 1.000 -0.863 0.973 -1.007 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.141e-01 + main loop : 7.141e+00 + epilogue : 5.415e-02 + total : 7.609e+00 + cputime/step: 6.612e-02 ( 108 evaluations, 30 linesearches) + + Time spent doing total step percent + total time 1.462769e+01 1.354415e-01 100.00% + total FFT time 8.054527e+00 7.457895e-02 55.06% + lagrange multipliers 1.094073e-02 1.013031e-04 0.07% + local potentials 1.842256e-03 1.705793e-05 0.01% + non-local potentials 3.042916e-01 2.817515e-03 2.08% + ffm_dgemm 6.520903e-02 6.037873e-04 0.45% + fmf_dgemm 1.620837e-01 1.500775e-03 1.11% + m_diagonalize 2.612238e-03 2.418739e-05 0.02% + mmm_multiply 2.652770e-04 2.456269e-06 0.00% + SCVtrans 7.770950e-04 7.195324e-06 0.01% + + >>> job completed at Wed Mar 22 13:29:54 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:29:54 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.08594 + APC u: 2 0.00683 + APC u: 3 0.01041 + APC u: 4 0.01015 + APC u: 5 0.01373 + - self-consistent + + writing formatted psp filename: ./C.vpp + + writing formatted psp filename: ./H.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( 0.00000 0.00000 0.00000 ) - atomic mass = 12.000 + 2 H ( 0.00000 -1.68186 -1.18920 ) - atomic mass = 1.008 + 3 H ( 0.00000 1.68186 -1.18920 ) - atomic mass = 1.008 + 4 H ( -1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + 5 H ( 1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + wavefnc cutoff = 30.000 fft = 80 x 80 x 80 ( 44864 waves 5608 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:29:54 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -8.182002552580e+00 -6.061960e-04 1.730027e-05 + 20 -8.182838159662e+00 -7.879711e-06 9.545575e-08 + 30 -8.182846891946e+00 -7.013153e-08 7.247563e-10 + 40 -8.182847052998e+00 -1.414195e-09 8.198303e-12 + 50 -8.182847053858e+00 -8.599947e-10 2.632630e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:30:14 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.085935751 0.006829099 0.010413934 0.010145375 0.013730210 + + APC Point Charges: + -1.525526135 0.390010439 0.381021964 0.381739329 0.372754403 + + + total energy : -8.1828470539e+00 ( -1.63657e+00 /ion) + total orbital energy: -4.5638880791e+00 ( -1.14097e+00 /electron) + hartree energy : 1.1599523650e+01 ( 2.89988e+00 /electron) + exc-corr energy : -3.2070425516e+00 ( -8.01761e-01 /electron) + APC energy : -1.1547499126e-01 ( -2.30950e-02 /ion) + ion-ion energy : 5.5453335893e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.3978296529e+00 ( 1.59946e+00 /electron) + V_local (planewave) : -2.9282894985e+01 ( -7.32072e+00 /electron) + V_nl (planewave) : -7.2332422699e-01 ( -1.80831e-01 /electron) + V_Coul (planewave) : 2.3199047300e+01 ( 5.79976e+00 /electron) + V_xc (planewave) : -4.1545458200e+00 ( -1.03864e+00 /electron) + K.S. V_APC energy : -1.6032028089e+00 ( -3.20641e-01 /ion) + Viral Coefficient : -1.7133494211e+00 + + orbital energy: + -4.9914365e-01 ( -13.582eV) + -4.9954371e-01 ( -13.593eV) + -4.9994012e-01 ( -13.604eV) + -7.8331656e-01 ( -21.315eV) + +== Center of Charge == + +spin up = ( 0.0019 0.0019 0.0025 ) +spin down = ( 0.0019 0.0019 0.0025 ) + total = ( 0.0019 0.0019 0.0025 ) +ionic = ( 0.0000 0.0000 0.0000 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0153 -0.0154 -0.0200 ) au +|mu| = 0.0295 au ( 0.0750 Debye ) + + + Ion Forces (au): + 1 C ( -0.00017 -0.00015 -0.00020 ) + 2 H ( -0.00045 0.01416 0.00973 ) + 3 H ( -0.00047 -0.01307 0.00829 ) + 4 H ( 0.01229 -0.00047 -0.00962 ) + 5 H ( -0.01120 -0.00048 -0.00820 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.085935751 0.006829099 0.010413934 0.010145375 0.013730210 + + APC Point Charges: + -1.525526135 0.390010439 0.381021964 0.381739329 0.372754403 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -5.526 4.000 -1.526 + 2 H -0.610 1.000 0.390 + 3 H -0.619 1.000 0.381 + 4 H -0.618 1.000 0.382 + 5 H -0.627 1.000 0.373 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 -1.892 4.158 -7.791 + 2 H 1.000 -0.930 1.102 -0.782 + 3 H 1.000 -0.950 1.144 -0.813 + 4 H 1.000 -0.948 1.140 -0.811 + 5 H 1.000 -0.968 1.182 -0.842 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 5.277e-01 + main loop : 2.014e+01 + epilogue : 1.113e-01 + total : 2.078e+01 + cputime/step: 1.379e-01 ( 146 evaluations, 41 linesearches) + + Time spent doing total step percent + total time 3.540977e+01 2.425326e-01 100.00% + total FFT time 1.589810e+01 1.088911e-01 44.90% + lagrange multipliers 2.325128e-02 1.592553e-04 0.07% + local potentials 2.356402e-01 1.613974e-03 0.67% + non-local potentials 7.225650e-01 4.949076e-03 2.04% + ffm_dgemm 1.613235e-01 1.104956e-03 0.46% + fmf_dgemm 4.167923e-01 2.854742e-03 1.18% + m_diagonalize 3.687637e-03 2.525779e-05 0.01% + mmm_multiply 3.791810e-04 2.597130e-06 0.00% + SCVtrans 1.029224e-03 7.049479e-06 0.00% + + >>> job completed at Wed Mar 22 13:30:14 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:30:14 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.08592 + APC u: 2 0.00693 + APC u: 3 0.01045 + APC u: 4 0.01018 + APC u: 5 0.01396 + - self-consistent + + reading formatted psp filename: ./C.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( -0.00149 -0.00015 0.00097 ) - atomic mass = 12.000 + 2 H ( -0.00225 -1.67825 -1.18901 ) - atomic mass = 1.008 + 3 H ( 0.00499 1.68208 -1.18766 ) - atomic mass = 1.008 + 4 H ( -1.67785 0.00280 1.19195 ) - atomic mass = 1.008 + 5 H ( 1.67800 -0.00211 1.18471 ) - atomic mass = 1.008 + G.C. ( 0.00028 0.00087 0.00019 ) + C.O.M. ( -0.00093 0.00017 0.00072 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + wavefnc cutoff = 30.000 fft = 80 x 80 x 80 ( 44864 waves 5608 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:30:15 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -8.182830536518e+00 -2.197736e-07 2.256651e-09 + 20 -8.182830900676e+00 -4.318915e-09 9.765466e-11 + 30 -8.182830904722e+00 -8.524523e-10 2.468493e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:30:24 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.085920346 0.006933668 0.010451605 0.010183254 0.013955978 + + APC Point Charges: + -1.526802274 0.389888594 0.380616014 0.381187411 0.375110254 + + + total energy : -8.1828309047e+00 ( -1.63657e+00 /ion) + total orbital energy: -4.5679465528e+00 ( -1.14199e+00 /electron) + hartree energy : 1.1610278766e+01 ( 2.90257e+00 /electron) + exc-corr energy : -3.2089794457e+00 ( -8.02245e-01 /electron) + APC energy : -1.1538521550e-01 ( -2.30770e-02 /ion) + ion-ion energy : 5.5582545966e+00 ( 1.11165e+00 /ion) + + kinetic (planewave) : 6.4047222399e+00 ( 1.60118e+00 /electron) + V_local (planewave) : -2.9310994978e+01 ( -7.32775e+00 /electron) + V_nl (planewave) : -7.2516608071e-01 ( -1.81292e-01 /electron) + V_Coul (planewave) : 2.3220557532e+01 ( 5.80514e+00 /electron) + V_xc (planewave) : -4.1570652661e+00 ( -1.03927e+00 /electron) + K.S. V_APC energy : -1.6044392126e+00 ( -3.20888e-01 /ion) + Viral Coefficient : -1.7132154029e+00 + + orbital energy: + -4.9948563e-01 ( -13.592eV) + -4.9986441e-01 ( -13.602eV) + -5.0066215e-01 ( -13.624eV) + -7.8396109e-01 ( -21.333eV) + +== Center of Charge == + +spin up = ( 0.0005 0.0022 0.0028 ) +spin down = ( 0.0005 0.0022 0.0028 ) + total = ( 0.0005 0.0022 0.0028 ) +ionic = ( -0.0004 0.0005 0.0005 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0068 -0.0137 -0.0188 ) au +|mu| = 0.0242 au ( 0.0616 Debye ) + + + Ion Forces (au): + 1 C ( -0.00101 0.00045 -0.00133 ) + 2 H ( 0.00006 0.01334 0.00924 ) + 3 H ( 0.00011 -0.01288 0.00824 ) + 4 H ( 0.01139 -0.00053 -0.00834 ) + 5 H ( -0.01054 -0.00039 -0.00781 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.085920346 0.006933668 0.010451605 0.010183254 0.013955978 + + APC Point Charges: + -1.526802274 0.389888594 0.380616014 0.381187411 0.375110254 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -5.527 4.000 -1.527 + 2 H -0.610 1.000 0.390 + 3 H -0.619 1.000 0.381 + 4 H -0.619 1.000 0.381 + 5 H -0.625 1.000 0.375 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 -1.884 4.140 -7.783 + 2 H 1.000 -0.932 1.105 -0.783 + 3 H 1.000 -0.948 1.142 -0.813 + 4 H 1.000 -0.954 1.152 -0.817 + 5 H 1.000 -0.961 1.166 -0.830 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.790e-01 + main loop : 8.877e+00 + epilogue : 1.043e-01 + total : 9.460e+00 + cputime/step: 1.233e-01 ( 72 evaluations, 23 linesearches) + + Time spent doing total step percent + total time 4.489523e+01 6.235449e-01 100.00% + total FFT time 1.937127e+01 2.690455e-01 43.15% + lagrange multipliers 2.325128e-02 3.229344e-04 0.05% + local potentials 3.358577e-01 4.664690e-03 0.75% + non-local potentials 9.084824e-01 1.261781e-02 2.02% + ffm_dgemm 2.030486e-01 2.820120e-03 0.45% + fmf_dgemm 5.348666e-01 7.428703e-03 1.19% + m_diagonalize 4.256079e-03 5.911221e-05 0.01% + mmm_multiply 4.308740e-04 5.984361e-06 0.00% + SCVtrans 1.153347e-03 1.601871e-05 0.00% + + >>> job completed at Wed Mar 22 13:30:24 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:30:24 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.08591 + APC u: 2 0.00704 + APC u: 3 0.01049 + APC u: 4 0.01022 + APC u: 5 0.01418 + - self-consistent + + reading formatted psp filename: ./C.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( -0.00295 -0.00026 0.00196 ) - atomic mass = 12.000 + 2 H ( -0.00451 -1.67463 -1.18884 ) - atomic mass = 1.008 + 3 H ( 0.00998 1.68228 -1.18614 ) - atomic mass = 1.008 + 4 H ( -1.67384 0.00559 1.19473 ) - atomic mass = 1.008 + 5 H ( 1.67415 -0.00423 1.18024 ) - atomic mass = 1.008 + G.C. ( 0.00057 0.00175 0.00039 ) + C.O.M. ( -0.00184 0.00037 0.00147 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + wavefnc cutoff = 30.000 fft = 80 x 80 x 80 ( 44864 waves 5608 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:30:24 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -8.182810981303e+00 -2.215175e-07 2.287391e-09 + 20 -8.182811349783e+00 -4.390625e-09 9.867638e-11 + 30 -8.182811353905e+00 -8.746959e-10 2.529312e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:30:33 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.085906808 0.007038029 0.010488847 0.010220347 0.014180797 + + APC Point Charges: + -1.528276296 0.389813767 0.380247595 0.380646249 0.377568684 + + + total energy : -8.1828113539e+00 ( -1.63656e+00 /ion) + total orbital energy: -4.5719731947e+00 ( -1.14299e+00 /electron) + hartree energy : 1.1620965706e+01 ( 2.90524e+00 /electron) + exc-corr energy : -3.2109106079e+00 ( -8.02728e-01 /electron) + APC energy : -1.1531289663e-01 ( -2.30626e-02 /ion) + ion-ion energy : 5.5711220553e+00 ( 1.11422e+00 /ion) + + kinetic (planewave) : 6.4116085011e+00 ( 1.60290e+00 /electron) + V_local (planewave) : -2.9338922358e+01 ( -7.33473e+00 /electron) + V_nl (planewave) : -7.2701401263e-01 ( -1.81754e-01 /electron) + V_Coul (planewave) : 2.3241931412e+01 ( 5.81048e+00 /electron) + V_xc (planewave) : -4.1595767374e+00 ( -1.03989e+00 /electron) + K.S. V_APC energy : -1.6056522587e+00 ( -3.21130e-01 /ion) + Viral Coefficient : -1.7130774117e+00 + + orbital energy: + -4.9974205e-01 ( -13.599eV) + -5.0024034e-01 ( -13.612eV) + -5.0140335e-01 ( -13.644eV) + -7.8460085e-01 ( -21.350eV) + +== Center of Charge == + +spin up = ( -0.0010 0.0025 0.0032 ) +spin down = ( -0.0010 0.0025 0.0032 ) + total = ( -0.0010 0.0025 0.0032 ) +ionic = ( -0.0007 0.0010 0.0010 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0018 -0.0121 -0.0176 ) au +|mu| = 0.0214 au ( 0.0545 Debye ) + + + Ion Forces (au): + 1 C ( -0.00190 0.00106 -0.00250 ) + 2 H ( 0.00059 0.01253 0.00875 ) + 3 H ( 0.00070 -0.01270 0.00819 ) + 4 H ( 0.01051 -0.00059 -0.00703 ) + 5 H ( -0.00986 -0.00030 -0.00742 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.085906808 0.007038029 0.010488847 0.010220347 0.014180797 + + APC Point Charges: + -1.528276296 0.389813767 0.380247595 0.380646249 0.377568684 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -5.528 4.000 -1.528 + 2 H -0.610 1.000 0.390 + 3 H -0.620 1.000 0.380 + 4 H -0.619 1.000 0.381 + 5 H -0.622 1.000 0.378 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 -1.879 4.126 -7.775 + 2 H 1.000 -0.933 1.108 -0.785 + 3 H 1.000 -0.946 1.140 -0.814 + 4 H 1.000 -0.960 1.163 -0.823 + 5 H 1.000 -0.954 1.149 -0.818 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.447e-01 + main loop : 8.586e+00 + epilogue : 1.234e-01 + total : 9.154e+00 + cputime/step: 1.176e-01 ( 73 evaluations, 23 linesearches) + + Time spent doing total step percent + total time 5.438367e+01 7.449818e-01 100.00% + total FFT time 2.273538e+01 3.114436e-01 41.81% + lagrange multipliers 2.325128e-02 3.185107e-04 0.04% + local potentials 4.297434e-01 5.886895e-03 0.79% + non-local potentials 1.094960e+00 1.499946e-02 2.01% + ffm_dgemm 2.412862e-01 3.305291e-03 0.44% + fmf_dgemm 6.432003e-01 8.810963e-03 1.18% + m_diagonalize 4.840937e-03 6.631421e-05 0.01% + mmm_multiply 4.780550e-04 6.548699e-06 0.00% + SCVtrans 1.267429e-03 1.736204e-05 0.00% + + >>> job completed at Wed Mar 22 13:30:33 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.22Mar23.zeolite.qmmm.mpi.1 b/examples/QUANTUM/NWChem/log.22Mar23.zeolite.qmmm.mpi.1 new file mode 100644 index 0000000000..3ac0d0ff64 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.zeolite.qmmm.mpi.1 @@ -0,0 +1,166 @@ +LAMMPS (8 Feb 2023) +# QMMM for SiO2 zeolite with one methane molecule + +units metal +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.zeolite +Reading data file ... + orthogonal box = (-5.9266 -5.9266 -5.9266) to (5.9926 5.9926 5.9926) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 77 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... + 4 bonds + reading angles ... + 6 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +# MM atoms are Si,O +# QM atoms are C,H + +group mm type 1 2 +72 atoms in group mm +group qm type 3 4 +5 atoms in group qm + +# pair style must define stand-alone short-range Coulombics +# must specify mixing explicitly b/c hybrid/overlay +# MM Si,O = types 1,2 +# QM C,H = types 3,4 +# MM Si,O atoms do not LJ interact with each other (just via Buckingham) +# QM C,H atoms do not LJ interact with each other +# MM Si,O and QM C,H do LJ interact with each other + +pair_style hybrid/overlay buck 6.5 lj/cut 6.5 coul/cut 6.5 + +pair_coeff 1 1 buck 3150.462646 0.35032282 626.7519553 +pair_coeff 2 2 buck 659.595398 0.38609055 26.836679 +pair_coeff 1 2 buck 27029.419922 0.19385082 148.099091 + +pair_coeff 1 3 lj/cut 0.09087 3.613 +pair_coeff 1 4 lj/cut 0.0344258 3.238 +pair_coeff 2 3 lj/cut 0.1419429 3.1 +pair_coeff 2 4 lj/cut 0.035857762359063315 1.932779 + +pair_coeff 3 3 lj/cut 0.0 3.4 +pair_coeff 4 4 lj/cut 0.0 2.65 +pair_coeff * * coul/cut + +bond_style harmonic +bond_coeff 1 29.40 1.09 + +angle_style harmonic +angle_coeff 1 0.172325 109.5 + +# remove bonds/angles in QM methane molecule + +delete_bonds qm multi remove special +System init for delete_bonds ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.5 + ghost atom cutoff = 8.5 + binsize = 4.25, bins = 3 3 3 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair buck, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) pair coul/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Deleting bonds ... + 0 total bonds, 0 turned on, 0 turned off + 0 total angles, 0 turned on, 0 turned off + 0 total dihedrals, 0 turned on, 0 turned off + 0 total impropers, 0 turned on, 0 turned off +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 458732 + +# QMMM dynamics with small timestep +# dynamic or frozen zeolite + +#fix 1 all nve +fix 1 qm nve + +fix 2 qm mdi/qmmm potential elements Si O C H +fix_modify 2 energy yes + +timestep 0.0001 + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press +thermo 1 + +run 2 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 9.773 | 9.773 | 9.773 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press + 0 0 300 2.9471313 -106.25003 -1065.0366 -1171.2866 0 0 -198.982 -1370.2686 -1367.3215 -636.5915 + 1 9.3150131 299.91213 2.9462681 -106.24961 -1065.1058 -1171.3554 0 0 -198.9099 -1370.2653 -1367.3191 -659.4799 + 2 19.034541 299.81516 2.9453155 -106.24919 -1065.1818 -1171.431 0 0 -198.83143 -1370.2624 -1367.3171 -684.54277 +Loop time of 19.0346 on 1 procs for 2 steps with 77 atoms + +Performance: 0.001 ns/day, 26436.900 hours/ns, 0.105 timesteps/s, 8.091 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00047343 | 0.00047343 | 0.00047343 | 0.0 | 0.00 +Bond | 3.757e-06 | 3.757e-06 | 3.757e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.6917e-05 | 1.6917e-05 | 1.6917e-05 | 0.0 | 0.00 +Output | 6.2975e-05 | 6.2975e-05 | 6.2975e-05 | 0.0 | 0.00 +Modify | 19.034 | 19.034 | 19.034 | 0.0 |100.00 +Other | | 1.37e-05 | | | 0.00 + +Nlocal: 77 ave 77 max 77 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1066 ave 1066 max 1066 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3146 ave 3146 max 3146 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3146 +Ave neighs/atom = 40.857143 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:51 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.zeolite.qmmm.plugin.8 b/examples/QUANTUM/NWChem/log.22Mar23.zeolite.qmmm.plugin.8 new file mode 100644 index 0000000000..45404344b6 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.zeolite.qmmm.plugin.8 @@ -0,0 +1,169 @@ +LAMMPS (8 Feb 2023) +# QMMM for SiO2 zeolite with one methane molecule + +units metal +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.zeolite +Reading data file ... + orthogonal box = (-5.9266 -5.9266 -5.9266) to (5.9926 5.9926 5.9926) + 2 by 2 by 2 MPI processor grid + reading atoms ... + 77 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... + 4 bonds + reading angles ... + 6 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds + +# MM atoms are Si,O +# QM atoms are C,H + +group mm type 1 2 +72 atoms in group mm +group qm type 3 4 +5 atoms in group qm + +# pair style must define stand-alone short-range Coulombics +# must specify mixing explicitly b/c hybrid/overlay +# MM Si,O = types 1,2 +# QM C,H = types 3,4 +# MM Si,O atoms do not LJ interact with each other (just via Buckingham) +# QM C,H atoms do not LJ interact with each other +# MM Si,O and QM C,H do LJ interact with each other + +pair_style hybrid/overlay buck 6.5 lj/cut 6.5 coul/cut 6.5 + +pair_coeff 1 1 buck 3150.462646 0.35032282 626.7519553 +pair_coeff 2 2 buck 659.595398 0.38609055 26.836679 +pair_coeff 1 2 buck 27029.419922 0.19385082 148.099091 + +pair_coeff 1 3 lj/cut 0.09087 3.613 +pair_coeff 1 4 lj/cut 0.0344258 3.238 +pair_coeff 2 3 lj/cut 0.1419429 3.1 +pair_coeff 2 4 lj/cut 0.035857762359063315 1.932779 # same as water + +pair_coeff 3 3 lj/cut 0.0 3.4 +pair_coeff 4 4 lj/cut 0.0 2.65 +pair_coeff * * coul/cut + +bond_style harmonic +bond_coeff 1 29.40 1.09 + +angle_style harmonic +angle_coeff 1 0.172325 109.5 + +# remove bonds/angles in QM methane molecule + +delete_bonds qm multi remove special +System init for delete_bonds ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.5 + ghost atom cutoff = 8.5 + binsize = 4.25, bins = 3 3 3 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair buck, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) pair coul/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Deleting bonds ... + 0 total bonds, 0 turned on, 0 turned off + 0 total angles, 0 turned on, 0 turned off + 0 total dihedrals, 0 turned on, 0 turned off + 0 total impropers, 0 turned on, 0 turned off +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 458732 + +# QMMM dynamics with small timestep +# dynamic or frozen zeolite + +#fix 1 all nve +fix 1 qm nve + +fix 2 qm mdi/qmmm potential elements Si O C H +fix_modify 2 energy yes + +timestep 0.0001 + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press +thermo 1 + +variable p equal extract_setting(world_size) + +mdi plugin nwchem_mdi mdi "-role ENGINE -name NWChem -method LINK" extra "template.methane.nw methane.nw log.zeolite.pwdft.qmmm.plugin.$p" command "run 2" +run 2 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 9.612 | 9.612 | 9.612 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press + 0 0 300 2.9471313 -106.25003 -1065.0366 -1171.2866 0 0 -198.982 -1370.2686 -1367.3215 -636.59012 + 1 9.4846618 299.91213 2.9462681 -106.24961 -1065.1058 -1171.3554 0 0 -198.9099 -1370.2653 -1367.3191 -659.4798 + 2 18.971154 299.81516 2.9453155 -106.24919 -1065.1818 -1171.431 0 0 -198.83143 -1370.2624 -1367.3171 -684.54277 +Loop time of 18.9712 on 8 procs for 2 steps with 77 atoms + +Performance: 0.001 ns/day, 26348.886 hours/ns, 0.105 timesteps/s, 8.118 atom-step/s +97.2% CPU use with 8 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.8009e-05 | 7.1162e-05 | 0.00014671 | 0.0 | 0.00 +Bond | 2.484e-06 | 2.9337e-06 | 3.884e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 7.6395e-05 | 0.00015395 | 0.00018947 | 0.0 | 0.00 +Output | 8.145e-05 | 8.6522e-05 | 0.00010329 | 0.0 | 0.00 +Modify | 18.971 | 18.971 | 18.971 | 0.0 |100.00 +Other | | 4.276e-05 | | | 0.00 + +Nlocal: 9.625 ave 20 max 3 min +Histogram: 1 2 1 0 1 2 0 0 0 1 +Nghost: 426.375 ave 434 max 415 min +Histogram: 1 0 0 0 3 0 0 2 1 1 +Neighs: 393.25 ave 941 max 132 min +Histogram: 2 2 0 1 2 0 0 0 0 1 + +Total # of neighbors = 3146 +Ave neighs/atom = 40.857143 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:54 diff --git a/examples/QUANTUM/NWChem/nwchem_mdi.py b/examples/QUANTUM/NWChem/nwchem_mdi.py new file mode 100644 index 0000000000..170a15c732 --- /dev/null +++ b/examples/QUANTUM/NWChem/nwchem_mdi.py @@ -0,0 +1,666 @@ +# MDI wrapper on NWChem PWDFT code + +# native PWDFT units are Bohr and Hartree +# but box and atom coord inputs in *.nw file are in Angstroms + +import sys,os,time +from ctypes import * + +import numpy as np +from mpi4py import MPI +import mdi as mdi + +# -------------------------------------------- + +ELEMENTS = [ + 'H' , 'He', 'Li', 'Be', 'B' , 'C' , 'N' , 'O' , 'F' , 'Ne', + 'Na', 'Mg', 'Al', 'Si', 'P' , 'S' , 'Cl', 'Ar', 'K' , 'Ca', + 'Sc', 'Ti', 'V' , 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', + 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y' , 'Zr', + 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', + 'Sb', 'Te', 'I' , 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', + 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', + 'Lu', 'Hf', 'Ta', 'W' , 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', + 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', + 'Pa', 'U' , 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', + 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', + 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og', +] + +# atomic_number_to_symbol converts atomic number to element symbol + +atomic_number_to_symbol = {} +for i,symbol in enumerate(ELEMENTS): + atomic_number_to_symbol[i+1] = symbol + +# -------------------------------------------- +# global data +# -------------------------------------------- + +world = 0 +me = nprocs = 0 + +if MPI._sizeof(MPI.Comm) == sizeof(c_int): + MPI_Comm = c_int +else: + MPI_Comm = c_void_p + +exitflag = False + +AIMD = 0 +QMMM = 1 +mode = AIMD + +# NWChem PWDFT library + +libname = "libpwdft.so" +libpwdft = None + +# QM inputs + +nw_template = "" +nw_infile = "" +nw_outfile = "" + +flag_qm_natoms = flag_mm_natoms = 0 +flag_box = flag_box_displ = 0 +flag_qm_elements = 0 +flag_qm_coords = flag_qm_potential = 0 +flag_mm_elements = 0 +flag_mm_coords = flag_mm_charges = 0 + +box = np.empty(9) +box_displ = np.empty(3) + +qm_natoms = 0 +qm_elements = None +qm_coords = None +qm_potential = None + +mm_natoms = 0 +mm_coords = None +mm_charges = None +mm_elements = None + +# QM outputs + +qm_pe = 0.0 +qm_stress = np.empty(9) +qm_forces = None +qm_charges = None + +mm_forces = None + +# -------------------------------------------- +# print error message and halt +# -------------------------------------------- + +def error(txt,mpiexists=1): + if me == 0: print("ERROR:",txt) + if mpiexists: world.Abort() + sys.exit() + +# -------------------------------------------- +# process non-MDI options to PWDFT +# if this script is executed independently: +# args = command-line args +# if this script is invoked as a plugin library: +# args = passed via MDI +# -------------------------------------------- + +def options(other_options): + global nw_template,nw_infile,nw_outfile + if len(other_options) != 3: + error("Invalid args to NWChem wrapper: template_file infile outfile") + nw_template = other_options[0] + nw_infile = other_options[1] + nw_outfile = other_options[2] + +# -------------------------------------------- +# operate as an engine +# -------------------------------------------- + +def mdi_engine(other_options): + global world,me,nprocs,MPI_Comm,libpwdft + + # get the MPI intra-communicator for this engine + + world = mdi.MDI_MPI_get_world_comm() + me = world.Get_rank() + nprocs = world.Get_size() + + # process non-MDI command line args + + options(other_options) + + # confirm PWDFT is being run as an engine + + role = mdi.MDI_Get_Role() + if not role == mdi.MDI_ENGINE: + error("Must run NWChem as an MDI engine") + + # supported MDI commands + + mdi.MDI_Register_Node("@DEFAULT") + mdi.MDI_Register_Command("@DEFAULT","EXIT") + + # driver --> engine + + mdi.MDI_Register_Command("@DEFAULT",">NATOMS") + mdi.MDI_Register_Command("@DEFAULT",">CELL") + mdi.MDI_Register_Command("@DEFAULT",">CELL_DISPL") + mdi.MDI_Register_Command("@DEFAULT",">ELEMENTS") + mdi.MDI_Register_Command("@DEFAULT",">COORDS") + mdi.MDI_Register_Command("@DEFAULT",">POTENTIAL_AT_NUCLEI") + mdi.MDI_Register_Command("@DEFAULT",">NLATTICE") + mdi.MDI_Register_Command("@DEFAULT",">LATTICE_ELEMENTS") + mdi.MDI_Register_Command("@DEFAULT",">CLATTICE") + mdi.MDI_Register_Command("@DEFAULT",">LATTICE") + + # engine --> driver + + mdi.MDI_Register_Command("@DEFAULT","LATTICE_FORCES") + #mdi.MDI_Register_Command("@DEFAULT","NATOMS": + receive_qm_natoms(mdicomm) + + elif command == ">CELL": + receive_box(mdicomm) + + elif command == ">CELL_DISPL": + receive_box_displ(mdicomm) + + elif command == ">ELEMENTS": + receive_qm_elements(mdicomm) + + elif command == ">COORDS": + receive_qm_coords(mdicomm) + + elif command == ">POTENTIAL_AT_NUCLEI": + receive_qm_potential(mdicomm) + + elif command == ">NLATTICE": + receive_mm_natoms(mdicomm) + + elif command == ">LATTICE_ELEMENTS": + receive_mm_elements(mdicomm) + + elif command == ">CLATTICE": + receive_mm_coords(mdicomm) + + elif command == ">LATTICE": + receive_mm_charges(mdicomm) + + # MDI commands which retreive quantum results + # each may also trigger the quantum calculation + + elif command == "CELL data") + world.Bcast(box,root=0) + +# -------------------------------------------- +# receive simulation box displacement vector from driver +# -------------------------------------------- + +def receive_box_displ(mdicomm): + global flag_box_displ + flag_box_displ = 1 + + ierr = mdi.MDI_Recv(3,mdi.MDI_DOUBLE,mdicomm,buf=box_displ) + if ierr: error("MDI: >CELL_DISPL data") + world.Bcast(box_displ,root=0) + +# -------------------------------------------- +# receive QM atom coords from driver +# -------------------------------------------- + +def receive_qm_coords(mdicomm): + global flag_qm_coords + flag_qm_coords = 1 + + if not qm_natoms: error("Cannot MDI >COORDS if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(3*qm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=qm_coords) + if ierr: error("MDI: >COORDS data") + world.Bcast(qm_coords,root=0) + +# -------------------------------------------- +# receive Coulomb potential at QM nuclei from driver +# -------------------------------------------- + +def receive_qm_potential(mdicomm): + global flag_qm_potential + flag_qm_potential = 1 + + if not qm_natoms: error("Cannot MDI >POTENTIAL_AT_NUCLEI if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(qm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=qm_potential) + if ierr: error("MDI: >POTENTIAL_AT_NUCLEI data") + world.Bcast(qm_potential,root=0) + +# -------------------------------------------- +# receive QM atomic numbers from driver +# -------------------------------------------- + +def receive_qm_elements(mdicomm): + global flag_qm_elements + flag_qm_elements = 1 + + if not qm_natoms: error("Cannot MDI >ELEMENTS if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(qm_natoms,mdi.MDI_INT,mdicomm,buf=qm_elements) + if ierr: error("MDI: >ELEMENTS data") + world.Bcast(qm_elements,root=0) + +# -------------------------------------------- +# receive count of MM atoms from driver +# -------------------------------------------- + +def receive_mm_natoms(mdicomm): + global flag_mm_natoms,mm_natoms + flag_mm_natoms = 1 + + mm_natoms = mdi.MDI_Recv(1,mdi.MDI_INT,mdicomm) + mm_natoms = world.bcast(mm_natoms,root=0) + allocate("mm") + +# -------------------------------------------- +# receive MM atomic numbers from driver +# -------------------------------------------- + +def receive_mm_elements(mdicomm): + global flag_mm_elements + flag_mm_elements = 1 + + if not mm_natoms: error("Cannot MDI >LATTICE_ELEMENTS if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(mm_natoms,mdi.MDI_INT,mdicomm,buf=mm_elements) + if ierr: error("MDI: >LATTICE_ELEMENTS data") + world.Bcast(mm_elements,root=0) + +# -------------------------------------------- +# receive MM atom coords from driver +# -------------------------------------------- + +def receive_mm_coords(mdicomm): + global flag_mm_coords + flag_mm_coords = 1 + + if not mm_natoms: error("Cannot MDI >CLATTICE if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(3*mm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=mm_coords) + if ierr: error("MDI: >CLATTICE data") + world.Bcast(mm_coords,root=0) + +# -------------------------------------------- +# receive charge on MM atoms from driver +# -------------------------------------------- + +def receive_mm_charges(mdicomm): + global flag_mm_charges + flag_mm_charges = 1 + + if not mm_natoms: error("Cannot MDI >LATTICE if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(mm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=mm_charges) + if ierr: error("MDI: >LATTICE data") + world.Bcast(mm_charges,root=0) + +# -------------------------------------------- +# allocate persistent data for QM or MM atoms +# called when qm_natoms or mm_natoms is reset by MDI driver +# -------------------------------------------- + +def allocate(which): + global qm_elements,qm_coords,qm_potential,qm_forces,qm_charges + global mm_elements,mm_coords,mm_charges,mm_forces + + if which == "qm": + n = qm_natoms + qm_elements = np.empty(n,dtype=np.int32) + qm_coords = np.empty((n,3)) + qm_potential = np.empty(n) + qm_forces = np.empty((n,3)) + qm_charges = np.empty(n) + + if which == "mm": + n = mm_natoms + mm_elements = np.empty(n,dtype=np.int32) + mm_coords = np.empty((n,3)) + mm_charges = np.empty(n) + mm_forces = np.empty((n,3)) + +# -------------------------------------------- +# perform a quantum calculation via NWChem PWDFT +# -------------------------------------------- + +def evaluate(): + global mode + global flag_qm_natoms,flag_mm_natoms + global flag_box,flag_box_displ + global flag_qm_elements,flag_qm_coords,flag_qm_potential + global flag_mm_elements,flag_mm_coords,flag_mm_charges + global qm_pe,qm_stress,qm_forces,qm_charges + global mm_forces + global dm_previous + + # just return if the QM system was already evaluated + # happens when multiple results are requested by driver + + any_flag = flag_qm_natoms + flag_mm_natoms + flag_box + flag_box_displ + \ + flag_qm_elements + flag_qm_coords + flag_qm_potential + \ + flag_mm_elements + flag_mm_coords + flag_mm_charges + if not any_flag: return + + # if any of these MDI commands received from LAMMPS, + # treat it as a brand new system + + new_system = 0 + if flag_qm_natoms or flag_mm_natoms: new_system = 1 + if flag_qm_elements or flag_mm_elements: new_system = 1 + if new_system: + if flag_mm_natoms or flag_qm_potential: mode = QMMM + else: mode = AIMD + + # if new system, error check that all needed MDI calls have been made + + if new_system: + if not flag_qm_natoms: error("QM atom count not specified") + if not flag_qm_elements or not flag_qm_coords: + error("QM atom properties not fully specified") + if mode == QMMM and not flag_qm_potential: + error("QM atom properties not fully specified") + + # setup new system within PWDFT + # remove nwchemex.movecs file if it exists + + if new_system: + if me == 0: + if os.path.exists("nwchemex.movecs"): os.remove("nwchemex.movecs") + pwdft_initialize() + + # QMMM with QM and MM atoms + + world_ptr = MPI._addressof(world) + c_world = MPI_Comm.from_address(world_ptr) + c_qm_pe = c_double(qm_pe) + c_nw_outfile = nw_outfile.encode() + + if mode == QMMM: + #print("QMMM minimizer") + #print("COORDS",qm_coords) + #print("POTENTIAL",qm_potential) + time1 = time.time() + nwerr = libpwdft.\ + c_lammps_pspw_qmmm_minimizer_filename(c_world,qm_coords,qm_potential, + qm_forces,qm_charges,byref(c_qm_pe), + False,True,c_nw_outfile) + # NOTE: check nwerr return? + qm_pe = c_qm_pe.value + time2 = time.time() + if me == 0: print("Time for PWDFT qmmm:",time2-time1) + #print("PE",qm_pe) + #print("FORCE",qm_forces) + #print("CHARGES",qm_charges) + + # AIMD with only QM atoms + + elif mode == AIMD: + #print("AIMD minimizer") + #print("COORDS",qm_coords) + time1 = time.time() + nwerr = libpwdft.\ + c_lammps_pspw_aimd_minimizer_filename(c_world,qm_coords,qm_forces, + byref(c_qm_pe),c_nw_outfile) + # NOTE: check nwerr return? + qm_pe = c_qm_pe.value + time2 = time.time() + if me == 0: print("Time for PWDFT aimd:",time2-time1) + #print("PE",qm_pe) + #print("FORCE",qm_forces) + + # clear flags for all MDI commands for next QM evaluation + + flag_qm_natoms = flag_mm_natoms = 0 + flag_box = flag_box_displ = 0 + flag_qm_elements = 0 + flag_qm_coords = flag_qm_potential = 0 + flag_mm_elements = 0 + flag_mm_coords = flag_mm_charges = 0 + +# -------------------------------------------- +# load PWDFT library +# set ctypes signatures for 3 function calls to PWDFT lib +# -------------------------------------------- + +def pwdft_load(): + global libpwdft + + libpwdft = CDLL(libname,RTLD_GLOBAL) + + libpwdft.c_lammps_pspw_input_filename.restype = None + libpwdft.c_lammps_pspw_input_filename.argtypes = \ + [MPI_Comm, c_char_p, c_char_p] + + nparray = np.ctypeslib.ndpointer(dtype=np.float64,ndim=2,flags="C_CONTIGUOUS") + npvector = np.ctypeslib.ndpointer(dtype=np.float64,ndim=1,flags="C_CONTIGUOUS") + + libpwdft.c_lammps_pspw_qmmm_minimizer_filename.restype = c_int + libpwdft.c_lammps_pspw_qmmm_minimizer_filename.argtypes = \ + [MPI_Comm, nparray, npvector, nparray, npvector, POINTER(c_double), + c_bool, c_bool, c_char_p] + + libpwdft.c_lammps_pspw_aimd_minimizer_filename.restype = c_int + libpwdft.c_lammps_pspw_aimd_minimizer_filename.argtypes = \ + [MPI_Comm, nparray, nparray, POINTER(c_double), c_char_p] + +# -------------------------------------------- +# create PWDFT input file with box and list of atoms +# invoke PWDFT function to read it +# -------------------------------------------- + +def pwdft_initialize(): + + # PWDFT input file: + # box, qm_coords must be converted to Angstroms + + bohr_to_angstrom = mdi.MDI_Conversion_factor("bohr","angstrom") + + box_A = box * bohr_to_angstrom + qm_coords_A = qm_coords * bohr_to_angstrom + + # proc 0 reads template file, writes PWDFT input file + + if me == 0: + lines = open(nw_template,'r').readlines() + + fp = open(nw_infile,'w') + + for line in lines: + word = line.strip() + if word == "GEOMINSERT": + print("geometry noautosym noautoz nocenter",file=fp); + print("system crystal cartesian",file=fp) + print("lattice_vectors",file=fp) + print("%20.16g %20.16g %20.16g" % (box_A[0],box_A[1],box_A[2]),file=fp) + print("%20.16g %20.16g %20.16g" % (box_A[3],box_A[4],box_A[5]),file=fp) + print("%20.16g %20.16g %20.16g" % (box_A[6],box_A[7],box_A[8]),file=fp) + print("end\n",file=fp) + + for i in range(qm_natoms): + symbol = atomic_number_to_symbol[qm_elements[i]] + print("%s %20.16g %20.16g %20.16g" % + (symbol,qm_coords_A[i][0],qm_coords_A[i][1],qm_coords_A[i][2]), + file=fp) + print("end\n",file=fp) + + else: print(line,file=fp,end="") + + fp.close() + + # all procs call pspw_input_filename() which processes input file + # performs initial QM calculation within PWDFT + + world_ptr = MPI._addressof(world) + c_world = MPI_Comm.from_address(world_ptr) + infile = nw_infile.encode() + outfile = nw_outfile.encode() + + #print("INPUT filename") + time1 = time.time() + nwerr = libpwdft.c_lammps_pspw_input_filename(c_world,infile,outfile) + time2 = time.time() + if me == 0: print("Time for PWDFT setup:",time2-time1) + +# -------------------------------------------- +# function called by MDI driver +# only when it invokes pyscf_mdi.py as a plugin +# -------------------------------------------- + +def MDI_Plugin_init_nwchem_mdi(plugin_state): + + # other_options = all non-MDI args + # -mdi arg is processed and stripped internally by MDI + + other_options = [] + + mdi.MDI_Set_plugin_state(plugin_state) + narg = mdi.MDI_Plugin_get_argc() + + for iarg in range(narg): + arg = mdi.MDI_Plugin_get_arg(iarg) + other_options.append(arg) + + # start running as an MDI engine + + mdi_engine(other_options) + +# -------------------------------------------- +# main program +# invoked when MDI driver and pyscf_mdi.py +# are run as independent executables +# -------------------------------------------- + +if __name__== "__main__": + + # mdi_option = single arg in quotes that follows -mdi + # other_options = all non-MDI args + + mdi_option = "" + other_options = [] + + narg = len(sys.argv) + args = sys.argv + + iarg = 1 + while iarg < narg: + arg = args[iarg] + if arg == "-mdi" or arg == "--mdi": + if narg > iarg+1: mdi_option = sys.argv[iarg+1] + else: error("NWChem -mdi argument not provided",0) + iarg += 1 + else: other_options.append(arg) + iarg += 1 + + if not mdi_option: error("NWChem -mdi option not provided",0) + + # call MDI_Init with just -mdi option + + mdi.MDI_Init(mdi_option) + + # start running as an MDI engine + + mdi_engine(other_options) diff --git a/examples/QUANTUM/NWChem/template.methane.nw b/examples/QUANTUM/NWChem/template.methane.nw new file mode 100644 index 0000000000..5cd863593b --- /dev/null +++ b/examples/QUANTUM/NWChem/template.methane.nw @@ -0,0 +1,17 @@ +Title "LAMMPS wrapping of PWDFT" + +memory 1900 mb + +echo + +GEOMINSERT + +nwpw + xc pbe + cutoff 30.0 + 2d-hcurve + tolerances 1.0e-9 1.0-9 + apc on +end + +task pspw gradient diff --git a/examples/QUANTUM/NWChem/template.w.nw b/examples/QUANTUM/NWChem/template.w.nw new file mode 100644 index 0000000000..f0a9359bff --- /dev/null +++ b/examples/QUANTUM/NWChem/template.w.nw @@ -0,0 +1,19 @@ +Title "LAMMPS wrapping of PWDFT" + +memory 1900 mb + +echo + +GEOMINSERT + +nwpw + 2d-hcurve + initialize_wavefunction on + cutoff 10.0 + xc pbe + ewald_rcut 3.0 + ewald_ncut 8 + time_step 0.1 +end + +task pspw gradient diff --git a/examples/QUANTUM/NWChem/template.water.nw b/examples/QUANTUM/NWChem/template.water.nw new file mode 100644 index 0000000000..5cd863593b --- /dev/null +++ b/examples/QUANTUM/NWChem/template.water.nw @@ -0,0 +1,17 @@ +Title "LAMMPS wrapping of PWDFT" + +memory 1900 mb + +echo + +GEOMINSERT + +nwpw + xc pbe + cutoff 30.0 + 2d-hcurve + tolerances 1.0e-9 1.0-9 + apc on +end + +task pspw gradient diff --git a/examples/QUANTUM/PySCF/README b/examples/QUANTUM/PySCF/README new file mode 100644 index 0000000000..5578ea8ae0 --- /dev/null +++ b/examples/QUANTUM/PySCF/README @@ -0,0 +1,218 @@ +# Test runs with copuling of LAMMPS and PySCF + +Step 0: What PySCF currently supports +Step 1: Build LAMMPS +Step 2: Install or download/build MDI code coupling package +Step 3: Download/build PySCF +Step 4: Perform test runs in any of 3 modes + +--------------------------------- +--------------------------------- + +Step 0: What PySCF currently supports + +PySCF can be used with fix mdi/qmmm for QM/MM simulations, but not +with fix mdi/qm to perform QM calculations of an entire system. For +QM/MM it can use the direct mode of fix mdi/qmmm, but not the +potential mode. PySCF can calculate a QM energy and QM forces on each +atom, but it cannot compute a QM stress tensor. + +PySCF does not support MPI parallelism, so run it on a single MPI task. +But it does support multi-threading via OpenMP. By default it will use +all the threads available on your compute node. Depending on the size +of the problem and your hardware, it may be faster to run on fewer threads. +Thus for a production run it is a good idea to do some short runs first +with different thread counts to test performance. + +For example, these commands will set the OpenMP thread count (to 4) +before performing a run. Unsetting the environment variable will +revert to the default (use all available threads). + +bash: +% export OMP_NUM_THREADS=4 +% unset OMP_NUM_THREADS + +(t)csh: +% setenv OMP_NUM_THREADS 4 +% unsetenv OMP_NUM_THREADS + +All the example log files in this directory were run with OMP_NUM_THREADS = 1 + +--------------------------------- +--------------------------------- + +Step 1: Build LAMMPS + +The MDI, molecule, and kspace packages are needed. Copy the final +LAMMPS executable into the examples/QUANTUM/PySCF directory. + +Traditional make: + +% cd ~/lammps/lib/mdi +% python Install.py -m mpi +% cd ~/lammps/src +% make yes-mdi yes-molecule yes-kspace +% make -j mpi +% cp lmp_mpi ~/lammps/examples/QUANTUM/PySCF + +CMake: + +% cd ~/lammps +% mkdir build; cd build +% cmake -DPKG_MDI=yes -DPKG_MOLECULE=yes -DPKG_KSPACE=yes ../cmake +% make -j +% cp lmp ~/lammps/examples/QUANTUM/PySCF/lmp_mpi + +--------------------------------- +--------------------------------- + +Step 2: Install or download/build MDI code coupling package + +To simply use the MDI python module for the example scripts in this +dir, you only need to install the MDI python module in your +environment. Alternatively, you can download/build MDI itself, which +will include its documentation and examples (as well as libraries and +Python interface). + +NOTE: It should be fine to leave off the version number for the python +module installs, to just grab the latest MDI version. 1.4.16 is the +version of MDI LAMMPS is currently using. + +(option 1) Install MDI python module via pip: + +% pip install 'pymdi>=1.4.14' + +(option 2) Install MDI python module via conda: + +% conda install -c conda-forge pymdi=1.4.16 + +(option 3) Download/build MDI code coupling package + +(a) clone the MDI Git repo + +% git clone https://github.com/MolSSI-MDI/MDI_Library.git mdi + +(b) build MDI + +% cd mdi +% mkdir build; cd build +% cmake .. +% make -j + +(c) Add a line like this to your ~/.bashrc or ~/.cshrc file so that +Python can find MDI: + +For bash: + +% export PYTHONPATH="${HOME}/mdi/build/MDI_Library:${PYTHONPATH}" +% hash -r + +For (t)csh: + +% setenv PYTHONPATH "${HOME}/mdi/build/MDI_Library:${PYTHONPATH}" +% rehash + +--------------------------------- +--------------------------------- + +Step 3: Download/build PySCF + +NOTE: As of March 2023, this PySCF repo is a fork of the main PySCF +repo. This fork has some additional features. It will be merged into +the main PySCF repo at some point in the future. This doc page will +be updated when that happens. + +This section describes building PySCF from source code. +See https://pyscf.org/install.html for other options. + +(a) clone the PySCF Git repo + +% git clone https://github.com/MoleOrbitalHybridAnalyst/pyscf.git pyscf + +(option 1) build using Python + +(b) create and install a wheel file + +% cd pyscf +% python -m pip install --user --upgrade pip +% python -m pip install --user build wheel +% python -m build -n --wheel -o . +% python -m pip install --user pyscf-2.*.whl + +(c) no setting of envionment variables needed + +(d) Check import of 4 Python modules which the script that wraps PySCF +will need: + +% python -i +>>> import numpy as np +>>> from mpi4py import MPI +>>> import mdi +>>> import pyscf + +(option 2) build using CMake and use in place + +(b) build PySCF + +NOTE: you will also need numpy, scipy, h5py in your python + +% cd pyscf/pyscf/lib +% mkdir build; cd build +% cmake .. +% make -j + +(c) Add a line like this to your ~/.bashrc or ~/.cshrc file so that +Python can find PySCF where you compiled it: + +For bash: + +% export PYTHONPATH="${HOME}/pyscf:${PYTHONPATH}" +% hash -r + +For (t)csh: + +% setenv PYTHONPATH "${HOME}/pyscf:${PYTHONPATH}" +% rehash + +(d) Check import of 4 Python modules which the script that wraps PySCF +will need: + +% python -i +>>> import numpy as np +>>> from mpi4py import MPI +>>> import mdi +>>> import pyscf + +--------------------------------- +--------------------------------- + +Step 4: Perform test runs in any of 3 modes + +These tests are in lammps/examples/QUANTUM/PySCF + +in.water = QMMM of two-water system, 1 QM + 1 MM +in.mixture = QMMM of mixture, QM small molecule in MM water + +** run LAMMPS-only versions of mixture problem + +lmp_mpi -log log.mixture.mm.1 -in in.mixture.mm + +** run LAMMPS and PySCF with TCP/IP, 1 proc each + +lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.water.qmmm.tcp.1 -in in.water.qmmm & +python pyscf_mdi.py -mdi "-name PYSCF -role ENGINE -method TCP -port 8021 -hostname localhost" + +lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.mixture.qmmm.tcp.1 -in in.mixture.qmmm & +python pyscf_mdi.py -mdi "-name PYSCF -role ENGINE -method TCP -port 8021 -hostname localhost" + +** run LAMMPS and PySCF with MPI, 1 proc each + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.water.qmmm.mpi.1 -in in.water.qmmm : -np 1 python pyscf_mdi.py -mdi "-name PYSCF -role ENGINE -method MPI" -pbc no + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.mixture.qmmm.mpi.1 -in in.mixture.qmmm : -np 1 python pyscf_mdi.py -mdi "-name PYSCF -role ENGINE -method MPI" -pbc no + +** run PySCF as plugin MDI engine, 1 proc + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/PySCF" -log log.water.qmmm.plugin.1 -in in.water.qmmm.plugin + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/PySCF" -log log.mixture.qmmm.plugin.1 -in in.mixture.qmmm.plugin diff --git a/examples/QUANTUM/PySCF/data.mixture b/examples/QUANTUM/PySCF/data.mixture new file mode 100644 index 0000000000..31172933b8 --- /dev/null +++ b/examples/QUANTUM/PySCF/data.mixture @@ -0,0 +1,9308 @@ +LAMMPS data file via write_data, version 29 Sep 2021, timestep = 100 + +3081 atoms +7 atom types +2055 bonds +4 bond types +1033 angles +4 angle types + +0 31.35187685 xlo xhi +0 31.35187685 ylo yhi +0 31.35187685 zlo zhi + +Masses + +1 14.007 +2 1.008 +3 12.011 +4 1.008 +5 35.45 +6 15.999 +7 1.008 + +Pair Coeffs # lj/cut/coul/long + +1 0.07 3.52796 +2 0.012 1.55016 +3 0.078 3.65268 +4 0.024 2.38761 +5 0.343 3.40323 +6 0.155425 3.16549 +7 0 0 + +Bond Coeffs # harmonic + +1 529.581 1.012 +2 500 1.04 +3 500 1.11 +4 500 1.78 + +Angle Coeffs # harmonic + +1 37.95 113.24 +2 40 108.31 +3 40 109.45 +4 40 109.45 + +Atoms # full + +11 1 7 0.41 30.415798350937745 5.779843377185297 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b/examples/QUANTUM/PySCF/data.water new file mode 100644 index 0000000000..01b2df64e6 --- /dev/null +++ b/examples/QUANTUM/PySCF/data.water @@ -0,0 +1,51 @@ +LAMMPS data file via write_data, version 29 Sep 2021, timestep = 100000 + +6 atoms +2 atom types +4 bonds +1 bond types +2 angles +1 angle types + +0 31.35187685 xlo xhi +0 31.35187685 ylo yhi +0 31.35187685 zlo zhi + +Masses + +1 16 +2 1.008 + +Pair Coeffs # lj/cut/coul/long + +1 0.155425 3.16549 +2 0 0 + +Bond Coeffs # harmonic + +1 529.581 1.012 + +Angle Coeffs # harmonic + +1 37.95 113.24 + +Atoms + +1 1 1 -0.82 1.5026689324077283 5.863928543354579 3.792611836941212 +2 1 2 0.41 0.949608563235617 6.67792878850468 4.024506527262098 +3 1 2 0.41 2.542061320328983 6.034841727577386 3.822920239902413 +4 2 1 -0.82 7.984023446667837 11.359952374736203 6.435736949920884 +5 2 2 0.41 8.817227182546942 11.213723954966298 5.880386471510548 +6 2 2 0.41 7.933347339276622 12.376737335657605 6.56734173868257 + +Bonds + +1 1 1 2 +2 1 1 3 +3 1 4 5 +4 1 4 6 + +Angles + +1 1 2 1 3 +2 1 5 4 6 diff --git a/examples/QUANTUM/PySCF/in.mixture.mm b/examples/QUANTUM/PySCF/in.mixture.mm new file mode 100644 index 0000000000..fd9e3ce633 --- /dev/null +++ b/examples/QUANTUM/PySCF/in.mixture.mm @@ -0,0 +1,31 @@ +# mixture example + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.mixture + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +# MM dynamics + +timestep 0.01 + +fix 1 all nve + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + pe etotal press + +thermo 10 +run 20 diff --git a/examples/QUANTUM/PySCF/in.mixture.qmmm b/examples/QUANTUM/PySCF/in.mixture.qmmm new file mode 100644 index 0000000000..006008e30c --- /dev/null +++ b/examples/QUANTUM/PySCF/in.mixture.qmmm @@ -0,0 +1,46 @@ +# QMMM with PySCF - mixture example + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.mixture + +# QM atoms are IDs 1 to 9 +# MM atoms are remaining atoms + +group qm id 1:9 +group mm subtract all qm + +# remove bonds/angles between QM atoms +# set charges to zero on QM atoms + +delete_bonds qm multi remove special +set group qm charge 0.0 + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +# QMMM dynamics + +timestep 0.01 + +fix 1 all nve + +fix 2 qm mdi/qmmm direct elements N H C H Cl O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + f_2 pe etotal press + +thermo 1 +run 2 diff --git a/examples/QUANTUM/PySCF/in.mixture.qmmm.plugin b/examples/QUANTUM/PySCF/in.mixture.qmmm.plugin new file mode 100644 index 0000000000..f6a490c37a --- /dev/null +++ b/examples/QUANTUM/PySCF/in.mixture.qmmm.plugin @@ -0,0 +1,48 @@ +# QMMM with PySCF - mixture example + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.mixture + +# QM atoms are IDs 1 to 9 +# MM atoms are remaining atoms + +group qm id 1:9 +group mm subtract all qm + +# remove bonds/angles between QM atoms +# set charges to zero on QM atoms + +delete_bonds qm multi remove special +set group qm charge 0.0 + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +# QMMM dynamics + +timestep 0.01 + +fix 1 all nve + +fix 2 qm mdi/qmmm direct elements N H C H Cl O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + f_2 pe etotal press + +thermo 1 + +mdi plugin pyscf_mdi mdi "-role ENGINE -name PySCF -method LINK" & + extra "-pbc no" command "run 2" diff --git a/examples/QUANTUM/PySCF/in.water.qmmm b/examples/QUANTUM/PySCF/in.water.qmmm new file mode 100644 index 0000000000..15fa30223f --- /dev/null +++ b/examples/QUANTUM/PySCF/in.water.qmmm @@ -0,0 +1,48 @@ +# QMMM with PySCF - two water example + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.water + +# QM atoms are 1st water +# MM atoms are 2nd water + +group qm molecule 1 +group mm molecule 2 + +# remove bonds/angles between QM atoms +# set charges to zero on QM atoms + +delete_bonds qm multi remove special +set group qm charge 0.0 + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 87287 loop geom + +# QMMM dynamics + +timestep 2.0 + +fix 1 all nve + +fix 2 qm mdi/qmmm direct elements O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + f_2 pe etotal press + +thermo 1 +run 10 diff --git a/examples/QUANTUM/PySCF/in.water.qmmm.plugin b/examples/QUANTUM/PySCF/in.water.qmmm.plugin new file mode 100644 index 0000000000..6c8e932593 --- /dev/null +++ b/examples/QUANTUM/PySCF/in.water.qmmm.plugin @@ -0,0 +1,50 @@ +# QMMM with PySCF + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.water + +# QM atoms are 1st water +# MM atoms are 2nd water + +group qm molecule 1 +group mm molecule 2 + +# remove bonds/angles between QM atoms +# set charges to zero on QM atoms + +delete_bonds qm multi remove special +set group qm charge 0.0 + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 87287 loop geom + +# QMMM dynamics + +timestep 2.0 + +fix 1 all nve + +fix 2 qm mdi/qmmm direct elements O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + f_2 pe etotal press + +thermo 1 + +mdi plugin pyscf_mdi mdi "-role ENGINE -name PySCF -method LINK" & + extra "-pbc no" command "run 10" diff --git a/examples/QUANTUM/PySCF/log.22Mar23.mixture.mm.1 b/examples/QUANTUM/PySCF/log.22Mar23.mixture.mm.1 new file mode 100644 index 0000000000..8713842e08 --- /dev/null +++ b/examples/QUANTUM/PySCF/log.22Mar23.mixture.mm.1 @@ -0,0 +1,112 @@ +LAMMPS (22 Dec 2022) +# mixture example + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.mixture +Reading data file ... + orthogonal box = (0 0 0) to (31.351877 31.351877 31.351877) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3081 atoms + reading velocities ... + 3081 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... + 2055 bonds + reading angles ... + 1033 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.012 seconds + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +# MM dynamics + +timestep 0.01 + +fix 1 all nve + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong pe etotal press + +thermo 10 +run 20 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.25751777 + grid = 24 24 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0020473396 + estimated relative force accuracy = 6.1655023e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 29791 13824 +Generated 21 of 21 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 26.76 | 26.76 | 26.76 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long PotEng TotEng Press + 0 0 0 0 2164.0602 35284.412 -12356.063 863.67442 -49804.536 -11492.389 -11492.389 -4362.0189 + 10 0.14354809 0.0049877709 0.0457922 2164.0602 35284.445 -12356.031 863.59574 -49804.536 -11492.435 -11492.389 -4360.2561 + 20 0.28788199 0.019888006 0.1825897 2164.0599 35284.545 -12355.932 863.36047 -49804.537 -11492.572 -11492.389 -4354.9791 +Loop time of 0.2879 on 1 procs for 20 steps with 3081 atoms + +Performance: 0.060 ns/day, 399.861 hours/ns, 69.469 timesteps/s, 214.033 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.25532 | 0.25532 | 0.25532 | 0.0 | 88.69 +Bond | 0.00081079 | 0.00081079 | 0.00081079 | 0.0 | 0.28 +Kspace | 0.03016 | 0.03016 | 0.03016 | 0.0 | 10.48 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00095451 | 0.00095451 | 0.00095451 | 0.0 | 0.33 +Output | 4.579e-05 | 4.579e-05 | 4.579e-05 | 0.0 | 0.02 +Modify | 0.00029651 | 0.00029651 | 0.00029651 | 0.0 | 0.10 +Other | | 0.0003077 | | | 0.11 + +Nlocal: 3081 ave 3081 max 3081 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 17741 ave 17741 max 17741 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.77144e+06 ave 1.77144e+06 max 1.77144e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1771437 +Ave neighs/atom = 574.95521 +Ave special neighs/atom = 2.004544 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/QUANTUM/PySCF/log.22Mar23.mixture.qmmm.mpi.1 b/examples/QUANTUM/PySCF/log.22Mar23.mixture.qmmm.mpi.1 new file mode 100644 index 0000000000..fc46275dce --- /dev/null +++ b/examples/QUANTUM/PySCF/log.22Mar23.mixture.qmmm.mpi.1 @@ -0,0 +1,155 @@ +LAMMPS (8 Feb 2023) +# QMMM with PySCF - mixture example + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.mixture +Reading data file ... + orthogonal box = (0 0 0) to (31.351877 31.351877 31.351877) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3081 atoms + reading velocities ... + 3081 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... + 2055 bonds + reading angles ... + 1033 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.011 seconds + +# QM atoms are IDs 1 to 9 +# MM atoms are remaining atoms + +group qm id 1:9 +9 atoms in group qm +group mm subtract all qm +3072 atoms in group mm + +# remove bonds/angles between QM atoms +# set charges to zero on QM atoms + +delete_bonds qm multi remove special +System init for delete_bonds ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.25751777 + grid = 24 24 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0020473396 + estimated relative force accuracy = 6.1655023e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 29791 13824 +Generated 21 of 21 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Deleting bonds ... + 2048 total bonds, 2048 turned on, 0 turned off + 1024 total angles, 1024 turned on, 0 turned off + 0 total dihedrals, 0 turned on, 0 turned off + 0 total impropers, 0 turned on, 0 turned off +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +set group qm charge 0.0 +Setting atom values ... + 9 settings made for charge + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +# QMMM dynamics + +timestep 0.01 + +fix 1 all nve + +fix 2 qm mdi/qmmm direct elements N H C H Cl O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press + +thermo 1 +run 2 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.25751777 + grid = 24 24 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0020473396 + estimated relative force accuracy = 6.1655023e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 29791 13824 +Generated 21 of 21 mixed pair_coeff terms from arithmetic mixing rule +Per MPI rank memory allocation (min/avg/max) = 26.88 | 26.88 | 26.88 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press + 0 0 0 0 103310.44 35284.412 88790.313 863.33521 -49804.536 -349295.05 -259641.4 -259641.4 897319.08 + 1 15.497825 631.94375 5801.8092 97293.123 35284.413 82773 863.33444 -49804.536 -349294.57 -265658.24 -259856.43 852336.04 + 2 31.725355 2211.4634 20303.213 82388.368 35284.413 67868.246 863.33213 -49804.536 -349292.7 -280561.12 -260257.91 741101.53 +Loop time of 31.7254 on 1 procs for 2 steps with 3081 atoms + +Performance: 0.000 ns/day, 440630.293 hours/ns, 0.063 timesteps/s, 194.229 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.046066 | 0.046066 | 0.046066 | 0.0 | 0.15 +Bond | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.00 +Kspace | 0.0040439 | 0.0040439 | 0.0040439 | 0.0 | 0.01 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00015604 | 0.00015604 | 0.00015604 | 0.0 | 0.00 +Output | 9.2355e-05 | 9.2355e-05 | 9.2355e-05 | 0.0 | 0.00 +Modify | 31.675 | 31.675 | 31.675 | 0.0 | 99.84 +Other | | 8.314e-05 | | | 0.00 + +Nlocal: 3081 ave 3081 max 3081 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 17741 ave 17741 max 17741 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.77144e+06 ave 1.77144e+06 max 1.77144e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1771437 +Ave neighs/atom = 574.95521 +Ave special neighs/atom = 1.9941577 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:50 diff --git a/examples/QUANTUM/PySCF/log.22Mar23.mixture.qmmm.plugin.1 b/examples/QUANTUM/PySCF/log.22Mar23.mixture.qmmm.plugin.1 new file mode 100644 index 0000000000..edb9786793 --- /dev/null +++ b/examples/QUANTUM/PySCF/log.22Mar23.mixture.qmmm.plugin.1 @@ -0,0 +1,157 @@ +LAMMPS (8 Feb 2023) +# QMMM with PySCF - mixture example + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.mixture +Reading data file ... + orthogonal box = (0 0 0) to (31.351877 31.351877 31.351877) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3081 atoms + reading velocities ... + 3081 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... + 2055 bonds + reading angles ... + 1033 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.015 seconds + +# QM atoms are IDs 1 to 9 +# MM atoms are remaining atoms + +group qm id 1:9 +9 atoms in group qm +group mm subtract all qm +3072 atoms in group mm + +# remove bonds/angles between QM atoms +# set charges to zero on QM atoms + +delete_bonds qm multi remove special +System init for delete_bonds ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.25751777 + grid = 24 24 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0020473396 + estimated relative force accuracy = 6.1655023e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 29791 13824 +Generated 21 of 21 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Deleting bonds ... + 2048 total bonds, 2048 turned on, 0 turned off + 1024 total angles, 1024 turned on, 0 turned off + 0 total dihedrals, 0 turned on, 0 turned off + 0 total impropers, 0 turned on, 0 turned off +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +set group qm charge 0.0 +Setting atom values ... + 9 settings made for charge + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +# QMMM dynamics + +timestep 0.01 + +fix 1 all nve + +fix 2 qm mdi/qmmm direct elements N H C H Cl O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press + +thermo 1 + +mdi plugin pyscf_mdi mdi "-role ENGINE -name PySCF -method LINK" extra "-pbc no" command "run 2" +run 2 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.25751777 + grid = 24 24 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0020473396 + estimated relative force accuracy = 6.1655023e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 29791 13824 +Generated 21 of 21 mixed pair_coeff terms from arithmetic mixing rule +Per MPI rank memory allocation (min/avg/max) = 26.88 | 26.88 | 26.88 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press + 0 0 0 0 103310.44 35284.412 88790.313 863.33521 -49804.536 -349295.05 -259641.4 -259641.4 897319.08 + 1 13.124098 631.94375 5801.8092 97293.123 35284.413 82773 863.33444 -49804.536 -349294.57 -265658.24 -259856.43 852336.04 + 2 27.177573 2211.4634 20303.213 82388.368 35284.413 67868.246 863.33213 -49804.536 -349292.7 -280561.12 -260257.91 741101.53 +Loop time of 27.1776 on 1 procs for 2 steps with 3081 atoms + +Performance: 0.000 ns/day, 377466.604 hours/ns, 0.074 timesteps/s, 226.731 atom-step/s +96.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.040104 | 0.040104 | 0.040104 | 0.0 | 0.15 +Bond | 0.00012029 | 0.00012029 | 0.00012029 | 0.0 | 0.00 +Kspace | 0.003515 | 0.003515 | 0.003515 | 0.0 | 0.01 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00015099 | 0.00015099 | 0.00015099 | 0.0 | 0.00 +Output | 6.5629e-05 | 6.5629e-05 | 6.5629e-05 | 0.0 | 0.00 +Modify | 27.134 | 27.134 | 27.134 | 0.0 | 99.84 +Other | | 9.209e-05 | | | 0.00 + +Nlocal: 3081 ave 3081 max 3081 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 17741 ave 17741 max 17741 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.77144e+06 ave 1.77144e+06 max 1.77144e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1771437 +Ave neighs/atom = 574.95521 +Ave special neighs/atom = 1.9941577 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:43 diff --git a/examples/QUANTUM/PySCF/log.22Mar23.water.qmmm.mpi.1 b/examples/QUANTUM/PySCF/log.22Mar23.water.qmmm.mpi.1 new file mode 100644 index 0000000000..5d6131a259 --- /dev/null +++ b/examples/QUANTUM/PySCF/log.22Mar23.water.qmmm.mpi.1 @@ -0,0 +1,163 @@ +LAMMPS (8 Feb 2023) +# QMMM with PySCF - two water example + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.351877 31.351877 31.351877) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 4 bonds + reading angles ... + 2 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + +# QM atoms are 1st water +# MM atoms are 2nd water + +group qm molecule 1 +3 atoms in group qm +group mm molecule 2 +3 atoms in group mm + +# remove bonds/angles between QM atoms +# set charges to zero on QM atoms + +delete_bonds qm multi remove special +System init for delete_bonds ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.21131887 + grid = 12 12 12 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0020500128 + estimated relative force accuracy = 6.1735526e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 4913 1728 +Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Deleting bonds ... + 2 total bonds, 2 turned on, 0 turned off + 1 total angles, 1 turned on, 0 turned off + 0 total dihedrals, 0 turned on, 0 turned off + 0 total impropers, 0 turned on, 0 turned off +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds +set group qm charge 0.0 +Setting atom values ... + 3 settings made for charge + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 87287 loop geom + +# QMMM dynamics + +timestep 2.0 + +fix 1 all nve + +fix 2 qm mdi/qmmm direct elements O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press + +thermo 1 +run 10 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.19767375 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0022851662 + estimated relative force accuracy = 6.8817102e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 3375 1000 +Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule +Per MPI rank memory allocation (min/avg/max) = 7.165 | 7.165 | 7.165 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press + 0 0 300 4.4712151 -0.001256507 37.096223 -0.0091688448 0.95028479 -37.104135 -47941.423 -47940.482 -47936.011 -5.0247548 + 1 1.1968804 513.16171 7.648188 -0.0012517531 37.10766 -0.0088283103 1.3202413 -37.115237 -47947.2 -47945.888 -47938.24 -15.573297 + 2 1.9724248 476.87504 7.1073695 -0.0012428971 37.140547 -0.0078675595 0.14078812 -37.147172 -47942.073 -47941.94 -47934.833 14.589499 + 3 2.7513453 552.16501 8.229495 -0.0012247602 37.169663 -0.0070877422 0.97249224 -37.175526 -47943.52 -47942.554 -47934.325 32.307141 + 4 3.5346497 311.7073 4.6457012 -0.001214705 37.181636 -0.0067643983 0.92481745 -37.187186 -47938.682 -47937.764 -47933.119 0.56843394 + 5 4.3365751 545.29533 8.127109 -0.0012142012 37.183759 -0.0065649511 1.9626978 -37.18911 -47947.023 -47945.067 -47936.939 -16.524321 + 6 5.2102345 471.76402 7.0311947 -0.0012147223 37.184705 -0.0063050524 1.0470598 -37.189795 -47935.826 -47934.786 -47927.754 6.8723453 + 7 6.0808829 920.71341 13.722359 -0.0012039124 37.17538 -0.0062927565 1.1513661 -37.180469 -47936.811 -47935.666 -47921.944 41.323731 + 8 6.9043177 371.4235 5.5357146 -0.0012015277 37.147481 -0.0067304894 0.30070096 -37.15301 -47926.094 -47925.8 -47920.265 9.8713378 + 9 7.8167252 1313.1205 19.570814 -0.0012060836 37.113576 -0.0073073482 0.92112803 -37.119677 -47946.778 -47945.865 -47926.294 0.79522299 + 10 8.6886512 1925.2824 28.694506 -0.0012122896 37.098911 -0.0073851866 1.0565498 -37.105084 -47893.125 -47892.076 -47863.381 31.561426 +Loop time of 8.68868 on 1 procs for 10 steps with 6 atoms + +Performance: 0.199 ns/day, 120.676 hours/ns, 1.151 timesteps/s, 6.906 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.9169e-05 | 3.9169e-05 | 3.9169e-05 | 0.0 | 0.00 +Bond | 2.4067e-05 | 2.4067e-05 | 2.4067e-05 | 0.0 | 0.00 +Kspace | 0.0012065 | 0.0012065 | 0.0012065 | 0.0 | 0.01 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.4026e-05 | 1.4026e-05 | 1.4026e-05 | 0.0 | 0.00 +Output | 0.00026063 | 0.00026063 | 0.00026063 | 0.0 | 0.00 +Modify | 8.6871 | 8.6871 | 8.6871 | 0.0 | 99.98 +Other | | 2.512e-05 | | | 0.00 + +Nlocal: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 42 ave 42 max 42 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 15 ave 15 max 15 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15 +Ave neighs/atom = 2.5 +Ave special neighs/atom = 1 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:09 diff --git a/examples/QUANTUM/PySCF/log.22Mar23.water.qmmm.plugin.1 b/examples/QUANTUM/PySCF/log.22Mar23.water.qmmm.plugin.1 new file mode 100644 index 0000000000..4b02cf7f81 --- /dev/null +++ b/examples/QUANTUM/PySCF/log.22Mar23.water.qmmm.plugin.1 @@ -0,0 +1,165 @@ +LAMMPS (8 Feb 2023) +# QMMM with PySCF + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.351877 31.351877 31.351877) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 4 bonds + reading angles ... + 2 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +# QM atoms are 1st water +# MM atoms are 2nd water + +group qm molecule 1 +3 atoms in group qm +group mm molecule 2 +3 atoms in group mm + +# remove bonds/angles between QM atoms +# set charges to zero on QM atoms + +delete_bonds qm multi remove special +System init for delete_bonds ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.21131887 + grid = 12 12 12 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0020500128 + estimated relative force accuracy = 6.1735526e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 4913 1728 +Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Deleting bonds ... + 2 total bonds, 2 turned on, 0 turned off + 1 total angles, 1 turned on, 0 turned off + 0 total dihedrals, 0 turned on, 0 turned off + 0 total impropers, 0 turned on, 0 turned off +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds +set group qm charge 0.0 +Setting atom values ... + 3 settings made for charge + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 87287 loop geom + +# QMMM dynamics + +timestep 2.0 + +fix 1 all nve + +fix 2 qm mdi/qmmm direct elements O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press + +thermo 1 + +mdi plugin pyscf_mdi mdi "-role ENGINE -name PySCF -method LINK" extra "-pbc no" command "run 10" +run 10 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.19767375 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0022851662 + estimated relative force accuracy = 6.8817102e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 3375 1000 +Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule +Per MPI rank memory allocation (min/avg/max) = 7.165 | 7.165 | 7.165 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press + 0 0 300 4.4712151 -0.001256507 37.096223 -0.0091688448 0.95028479 -37.104135 -47941.423 -47940.482 -47936.011 -5.0247548 + 1 0.59760243 513.16171 7.648188 -0.0012517531 37.10766 -0.0088283103 1.3202413 -37.115237 -47947.2 -47945.888 -47938.24 -15.573297 + 2 1.204872 476.87504 7.1073695 -0.0012428971 37.140547 -0.0078675595 0.14078812 -37.147172 -47942.073 -47941.94 -47934.833 14.589499 + 3 1.8094932 552.16501 8.229495 -0.0012247602 37.169663 -0.0070877422 0.97249224 -37.175526 -47943.52 -47942.554 -47934.325 32.307141 + 4 2.6730646 311.7073 4.6457012 -0.001214705 37.181636 -0.0067643983 0.92481745 -37.187186 -47938.682 -47937.764 -47933.119 0.56843394 + 5 3.4516113 545.29533 8.127109 -0.0012142012 37.183759 -0.0065649511 1.9626978 -37.18911 -47947.023 -47945.067 -47936.939 -16.524321 + 6 4.0565551 471.76402 7.0311947 -0.0012147223 37.184705 -0.0063050524 1.0470598 -37.189795 -47935.826 -47934.786 -47927.754 6.8723453 + 7 4.7426982 920.71341 13.722359 -0.0012039124 37.17538 -0.0062927565 1.1513661 -37.180469 -47936.811 -47935.666 -47921.944 41.323731 + 8 5.3861659 371.4235 5.5357146 -0.0012015277 37.147481 -0.0067304894 0.30070096 -37.15301 -47926.094 -47925.8 -47920.265 9.8713378 + 9 6.0325824 1313.1205 19.570814 -0.0012060836 37.113576 -0.0073073482 0.92112803 -37.119677 -47946.778 -47945.865 -47926.294 0.79522299 + 10 6.6889764 1925.2824 28.694506 -0.0012122896 37.098911 -0.0073851866 1.0565498 -37.105084 -47893.125 -47892.076 -47863.381 31.561426 +Loop time of 6.68899 on 1 procs for 10 steps with 6 atoms + +Performance: 0.258 ns/day, 92.903 hours/ns, 1.495 timesteps/s, 8.970 atom-step/s +97.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.6715e-05 | 3.6715e-05 | 3.6715e-05 | 0.0 | 0.00 +Bond | 3.2015e-05 | 3.2015e-05 | 3.2015e-05 | 0.0 | 0.00 +Kspace | 0.0011869 | 0.0011869 | 0.0011869 | 0.0 | 0.02 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.1429e-05 | 2.1429e-05 | 2.1429e-05 | 0.0 | 0.00 +Output | 0.00027662 | 0.00027662 | 0.00027662 | 0.0 | 0.00 +Modify | 6.6874 | 6.6874 | 6.6874 | 0.0 | 99.98 +Other | | 2.116e-05 | | | 0.00 + +Nlocal: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 42 ave 42 max 42 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 15 ave 15 max 15 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15 +Ave neighs/atom = 2.5 +Ave special neighs/atom = 1 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:07 diff --git a/examples/QUANTUM/PySCF/pyscf_mdi.py b/examples/QUANTUM/PySCF/pyscf_mdi.py new file mode 100644 index 0000000000..b48d9ae598 --- /dev/null +++ b/examples/QUANTUM/PySCF/pyscf_mdi.py @@ -0,0 +1,661 @@ +# MDI wrapper on PySCF quantum code + +# native PySCF units are Bohr and Hartree +# but box and atom coord inputs are passed in Angstroms + +import sys,time + +import numpy as np +from mpi4py import MPI +import mdi + +from pyscf.gto import Mole +from pyscf.pbc.gto import Cell +from pyscf import qmmm +from pyscf.dft import RKS as RKS_nonpbc +from pyscf.pbc.dft import RKS as RKS_pbc + +# -------------------------------------------- + +# atomic_number_to_radius converts atomic number to radius (Angstroms) +# Chemistry - A European Journal, (2009), 186-197, 15(1) + +atomic_number_to_radius = {1: 0.32, 6: 0.75, 7: 0.71, 8: 0.63, 17: 0.99} + +ELEMENTS = [ + 'H' , 'He', 'Li', 'Be', 'B' , 'C' , 'N' , 'O' , 'F' , 'Ne', + 'Na', 'Mg', 'Al', 'Si', 'P' , 'S' , 'Cl', 'Ar', 'K' , 'Ca', + 'Sc', 'Ti', 'V' , 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', + 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y' , 'Zr', + 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', + 'Sb', 'Te', 'I' , 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', + 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', + 'Lu', 'Hf', 'Ta', 'W' , 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', + 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', + 'Pa', 'U' , 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', + 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', + 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og', +] + +# atomic_number_to_symbol converts atomic number to element symbol + +atomic_number_to_symbol = {} +for i,symbol in enumerate(ELEMENTS): + atomic_number_to_symbol[i+1] = symbol + +# -------------------------------------------- +# PySCF settings +# these are default values +# options() may override them +# -------------------------------------------- + +periodic = 1 +xcstr = "wb97x" +basis = "6-31+G**" + +# -------------------------------------------- +# global data +# -------------------------------------------- + +world = 0 +me = nprocs = 0 +exitflag = False + +AIMD = 0 +QMMM = 1 +mode = AIMD + +# QM inputs + +flag_qm_natoms = flag_mm_natoms = 0 +flag_box = flag_box_displ = 0 +flag_qm_elements = 0 +flag_qm_coords = flag_qm_potential = 0 +flag_mm_elements = 0 +flag_mm_coords = flag_mm_charges = 0 + +box = np.empty(9) +box_displ = np.empty(3) + +qm_natoms = 0 +qm_elements = None +qm_coords = None +qm_potential = None + +mm_natoms = 0 +mm_coords = None +mm_charges = None +mm_elements = None +mm_radii = None + +# QM outputs + +qm_pe = 0.0 +qm_stress = np.empty(9) +qm_forces = None +qm_charges = None + +mm_forces = None + +# PySCF internal data to persist state from one step to next + +dm_previous_exists = 0 +dm_previous = None + +# -------------------------------------------- +# print error message and halt +# -------------------------------------------- + +def error(txt,mpiexists=1): + if me == 0: print("ERROR:",txt) + if mpiexists: world.Abort() + sys.exit() + +# -------------------------------------------- +# process non-MDI options to PySCF +# if this script is executed independently: +# args = command-line args +# if this script is invoked as a plugin library: +# args = passed via MDI +# -------------------------------------------- + +def options(args): + global periodic,xcstr,basis + + narg = len(args) + iarg = 0 + while iarg < narg: + if args[iarg] == "-pbc": + if iarg+1 > narg: error("Invalid PySCF command line args") + if args[iarg+1] == "yes": periodic = 1 + elif args[iarg+1] == "no": periodic = 0 + else: error("Invalid PySCF command line args") + iarg += 2 + elif args[iarg] == "-xcstr": + if iarg+1 > narg: error("Invalid PySCF command line args") + xcstr = args[iarg+1] + iarg += 2 + elif args[iarg] == "-basis": + if iarg+1 > narg: error("Invalid PySCF command line args") + basis = args[iarg+1] + iarg += 2 + else: error("Invalid PySCF command line args") + +# -------------------------------------------- +# operate as an engine +# -------------------------------------------- + +def mdi_engine(other_options): + global world + + # get the MPI intra-communicator for this engine + + world = mdi.MDI_MPI_get_world_comm() + me = world.Get_rank() + nprocs = world.Get_size() + + # PySCF can only be invoked on a single MPI task + + if nprocs > 1: + error("PySCF can only run on a single MPI task") + + # process non-MDI command line args + + options(other_options) + + # confirm PySCF is being run as an engine + + role = mdi.MDI_Get_Role() + if not role == mdi.MDI_ENGINE: + error("Must run PySCF as an MDI engine") + + # supported MDI commands + + mdi.MDI_Register_Node("@DEFAULT") + mdi.MDI_Register_Command("@DEFAULT","EXIT") + + # driver --> engine + + mdi.MDI_Register_Command("@DEFAULT",">NATOMS") + mdi.MDI_Register_Command("@DEFAULT",">CELL") + mdi.MDI_Register_Command("@DEFAULT",">CELL_DISPL") + mdi.MDI_Register_Command("@DEFAULT",">ELEMENTS") + mdi.MDI_Register_Command("@DEFAULT",">COORDS") + mdi.MDI_Register_Command("@DEFAULT",">POTENTIAL_AT_NUCLEI") + mdi.MDI_Register_Command("@DEFAULT",">NLATTICE") + mdi.MDI_Register_Command("@DEFAULT",">LATTICE_ELEMENTS") + mdi.MDI_Register_Command("@DEFAULT",">CLATTICE") + mdi.MDI_Register_Command("@DEFAULT",">LATTICE") + + # engine --> driver + + mdi.MDI_Register_Command("@DEFAULT","NATOMS": + receive_qm_natoms(mdicomm) + + elif command == ">CELL": + receive_box(mdicomm) + + elif command == ">CELL_DISPL": + receive_box_displ(mdicomm) + + elif command == ">ELEMENTS": + receive_qm_elements(mdicomm) + + elif command == ">COORDS": + receive_qm_coords(mdicomm) + + elif command == ">POTENTIAL_AT_NUCLEI": + receive_qm_potential(mdicomm) + + elif command == ">NLATTICE": + receive_mm_natoms(mdicomm) + + elif command == ">LATTICE_ELEMENTS": + receive_mm_elements(mdicomm) + + elif command == ">CLATTICE": + receive_mm_coords(mdicomm) + + elif command == ">LATTICE": + receive_mm_charges(mdicomm) + + # MDI commands which retreive quantum results + # each may also trigger the quantum calculation + + elif command == "CELL data") + world.Bcast(box,root=0) + +# -------------------------------------------- +# receive simulation box displacement vector from driver +# -------------------------------------------- + +def receive_box_displ(mdicomm): + global flag_box_displ + flag_box_displ = 1 + + ierr = mdi.MDI_Recv(3,mdi.MDI_DOUBLE,mdicomm,buf=box_displ) + if ierr: error("MDI: >CELL_DISPL data") + world.Bcast(box_displ,root=0) + +# -------------------------------------------- +# receive QM atom coords from driver +# -------------------------------------------- + +def receive_qm_coords(mdicomm): + global flag_qm_coords + flag_qm_coords = 1 + + if not qm_natoms: error("Cannot MDI >COORDS if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(3*qm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=qm_coords) + if ierr: error("MDI: >COORDS data") + world.Bcast(qm_coords,root=0) + +# -------------------------------------------- +# receive Coulomb potential at QM nuclei from driver +# -------------------------------------------- + +def receive_qm_potential(mdicomm): + global flag_qm_potential + flag_qm_potential = 1 + + if not qm_natoms: error("Cannot MDI >POTENTIAL_AT_NUCLEI if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(qm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=qm_potential) + if ierr: error("MDI: >POTENTIAL_AT_NUCLEI data") + world.Bcast(qm_potential,root=0) + +# -------------------------------------------- +# receive QM atomic numbers from driver +# -------------------------------------------- + +def receive_qm_elements(mdicomm): + global flag_qm_elements + flag_qm_elements = 1 + + if not qm_natoms: error("Cannot MDI >ELEMENTS if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(qm_natoms,mdi.MDI_INT,mdicomm,buf=qm_elements) + if ierr: error("MDI: >ELEMENTS data") + world.Bcast(qm_elements,root=0) + +# -------------------------------------------- +# receive count of MM atoms from driver +# -------------------------------------------- + +def receive_mm_natoms(mdicomm): + global flag_mm_natoms,mm_natoms + flag_mm_natoms = 1 + + mm_natoms = mdi.MDI_Recv(1,mdi.MDI_INT,mdicomm) + mm_natoms = world.bcast(mm_natoms,root=0) + allocate("mm") + +# -------------------------------------------- +# receive MM atomic numbers from driver +# -------------------------------------------- + +def receive_mm_elements(mdicomm): + global flag_mm_elements + flag_mm_elements = 1 + + if not mm_natoms: error("Cannot MDI >LATTICE_ELEMENTS if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(mm_natoms,mdi.MDI_INT,mdicomm,buf=mm_elements) + if ierr: error("MDI: >LATTICE_ELEMENTS data") + world.Bcast(mm_elements,root=0) + +# -------------------------------------------- +# receive MM atom coords from driver +# -------------------------------------------- + +def receive_mm_coords(mdicomm): + global flag_mm_coords + flag_mm_coords = 1 + + if not mm_natoms: error("Cannot MDI >CLATTICE if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(3*mm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=mm_coords) + if ierr: error("MDI: >CLATTICE data") + world.Bcast(mm_coords,root=0) + +# -------------------------------------------- +# receive charge on MM atoms from driver +# -------------------------------------------- + +def receive_mm_charges(mdicomm): + global flag_mm_charges + flag_mm_charges = 1 + + if not mm_natoms: error("Cannot MDI >LATTICE if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(mm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=mm_charges) + if ierr: error("MDI: >LATTICE data") + world.Bcast(mm_charges,root=0) + +# -------------------------------------------- +# allocate persistent data for QM or MM atoms +# called when qm_natoms or mm_natoms is reset by MDI driver +# -------------------------------------------- + +def allocate(which): + global qm_elements,qm_coords,qm_potential,qm_forces,qm_charges + global mm_elements,mm_coords,mm_charges,mm_forces + + if which == "qm": + n = qm_natoms + qm_elements = np.empty(n,dtype=np.int32) + qm_coords = np.empty((n,3)) + qm_potential = np.empty(n) + qm_forces = np.empty((n,3)) + qm_charges = np.empty(n) + + if which == "mm": + n = mm_natoms + mm_elements = np.empty(n,dtype=np.int32) + mm_coords = np.empty((n,3)) + mm_charges = np.empty(n) + mm_forces = np.empty((n,3)) + +# -------------------------------------------- +# perform a quantum calculation via PySCF +# -------------------------------------------- + +def evaluate(): + global mode; + global flag_qm_natoms,flag_mm_natoms + global flag_box,flag_box_displ + global flag_qm_elements,flag_qm_coords,flag_qm_potential + global flag_mm_elements,flag_mm_coords,flag_mm_charges + global qm_pe,qm_stress,qm_forces,qm_charges + global mm_forces + global dm_previous_exists,dm_previous + + # just return if the QM system was already evaluated + # happens when multiple results are requested by driver + + any_flag = flag_qm_natoms + flag_mm_natoms + flag_box + flag_box_displ + \ + flag_qm_elements + flag_qm_coords + flag_qm_potential + \ + flag_mm_elements + flag_mm_coords + flag_mm_charges + if not any_flag: return + + # if any of these MDI commands received from LAMMPS, + # treat it as a brand new system + + new_system = 0 + if flag_qm_natoms or flag_mm_natoms: new_system = 1 + if flag_qm_elements or flag_mm_elements: new_system = 1 + if new_system: + if flag_mm_natoms or flag_qm_potential: mode = QMMM + else: mode = AIMD + dm_previous_exists = 0 + + # if new system, error check that all needed MDI calls have been made + + if new_system: + if periodic and not flag_box: + error("Simulation box not specified for periodic system") + if not flag_qm_natoms: error("QM atom count not specified") + if not flag_qm_elements or not flag_qm_coords: + error("QM atom properties not fully specified") + if flag_mm_natoms: + if not flag_mm_elements or not flag_mm_coords or not flag_mm_charges: + error("MM atom properties not fully specified") + + # PySCF inputs for QM and MM atoms + # box, qm_coords, mm_coords must be converted to Angstroms + + bohr_to_angstrom = mdi.MDI_Conversion_factor("bohr","angstrom") + + box_A = box * bohr_to_angstrom + qm_coords_A = qm_coords * bohr_to_angstrom + mm_coords_A = mm_coords * bohr_to_angstrom + + qm_symbols = [atomic_number_to_symbol[anum] for anum in qm_elements] + mm_radii = [atomic_number_to_radius[anum] for anum in mm_elements] + + #pos2str = lambda pos: " ".join([str(x) for x in qm_coords_A]) + #atom_str = [f"{a} {pos2str(pos)}\n" for a,pos in zip(qm_symbols,qm_coords_A)] + + clines = ["%s %20.16g %20.16g %20.16g" % (symbol,xyz[0],xyz[1],xyz[2]) + for symbol,xyz in zip(qm_symbols,qm_coords_A)] + atom_str = "\n".join(clines) + + if periodic: + edge_vec = "%20.16g %20.16g %20.16g" + box_str = "%s\n%s\n%s" % (edge_vec,edge_vec,edge_vec) + box_str = box_str % \ + (box_A[0],box_A[1],box_A[2],box_A[3],box_A[4],box_A[5],box_A[6],box_A[7],box_A[8]) + #print("BOX STR:",box_str) + + #print("ATOM STR:",atom_str) + #print("QM SYMB:",qm_symbols) + #print("QM COORDS:",qm_coords) + #print("MM COORDS:",mm_coords) + #print("MM CHARGES:",mm_charges) + #print("MM RADII:",mm_radii) + + # build PySCF system + # use Cell for periodic, Mole for non-periodic + + if periodic: + cell = Cell() + #cell.verbose = 4 # uncomment to see more PySCF output + cell.atom = atom_str + cell.a = box_str + cell.basis = basis + cell.build() + else: + mol = Mole() + #mol.verbose = 4 # uncomment to see more PySCF output + mol.atom = atom_str + mol.basis = basis + #mol.max_memory = 10000 + mol.build() + + # QMMM with QM and MM atoms + # mf = mean-field object + # qm_pe = QM energy + QM/MM energy + # QM energy = QM_nuclear/QM_nuclear + electron/QM_nuclear + electron/electron + # QM/MM energy = QM_nuclear/MM_charges + electron/MM_charges + # qm_forces = QM forces = same 3 terms + # mm_forces = QM/MM forces = same 2 terms + # dm = molecular orbitals (wave functions) for system + + if mode == QMMM: + if periodic: mf = RKS_pbc(cell,xc=xcstr) + else: mf = RKS_nonpbc(mol,xc=xcstr) + mf = qmmm.mm_charge(mf,mm_coords,mm_charges,mm_radii) + + if dm_previous_exists: + qm_pe = mf.kernel(dm0=dm_previous) + else: + qm_pe = mf.kernel() + + mf_grad = mf.nuc_grad_method() + qm_forces = -mf_grad.kernel() + dm = mf.make_rdm1() + mm_forces = -(mf_grad.grad_nuc_mm() + mf_grad.contract_hcore_mm(dm)) + + dm_previous_exists = 1 + dm_previous = dm + + #print("QM FORCES:",qm_forces) + + # AIMD with only QM atoms + + elif mode == AIMD: + pass + + # clear flags for all MDI commands for next QM evaluation + + flag_qm_natoms = flag_mm_natoms = 0 + flag_box = flag_box_displ = 0 + flag_qm_elements = 0 + flag_qm_coords = flag_qm_potential = 0 + flag_mm_elements = 0 + flag_mm_coords = flag_mm_charges = 0 + +# -------------------------------------------- +# function called by MDI driver +# only when it invokes pyscf_mdi.py as a plugin +# -------------------------------------------- + +def MDI_Plugin_init_pyscf_mdi(plugin_state): + + # other_options = all non-MDI args + # -mdi arg is processed and stripped internally by MDI + + other_options = [] + + mdi.MDI_Set_plugin_state(plugin_state) + narg = mdi.MDI_Plugin_get_argc() + + for iarg in range(narg): + arg = mdi.MDI_Plugin_get_arg(iarg) + other_options.append(arg) + + # start running as an MDI engine + + mdi_engine(other_options) + +# -------------------------------------------- +# main program +# invoked when MDI driver and pyscf_mdi.py +# are run as independent executables +# -------------------------------------------- + +if __name__== "__main__": + + # mdi_index = index in sys.argv of -mdi + # mdi_option = single arg in quotes that follows -mdi + # other_options = all non-MDI args + + mdi_index = -1 + mdi_option = "" + other_options = [] + + narg = len(sys.argv) + args = sys.argv + + iarg = 1 + while iarg < narg: + arg = args[iarg] + if arg == "-mdi" or arg == "--mdi": + mdi_index = iarg + if narg > iarg+1: mdi_option = sys.argv[iarg+1] + else: error("PySCF -mdi argument not provided",0) + iarg += 1 + else: other_options.append(arg) + iarg += 1 + + if not mdi_option: error("PySCF -mdi option not provided",0) + + # remove -mdi and its string from sys.argv + # so that PySCF does not try to process it + + sys.argv.pop(mdi_index) + sys.argv.pop(mdi_index) + + # disable this mode of MDI coupling for now + # until issue on PySCF side is fixed + + # call MDI_Init with just -mdi option + + mdi.MDI_Init(mdi_option) + + # start running as an MDI engine + + mdi_engine(other_options) diff --git a/examples/QM/README b/examples/QUANTUM/README similarity index 57% rename from examples/QM/README rename to examples/QUANTUM/README index 6028d2be8d..dd0e6dd3ad 100644 --- a/examples/QM/README +++ b/examples/QUANTUM/README @@ -1,14 +1,23 @@ -Each of the directories shows how to use LAMMPS in tandem with a -specific quantum code +Each directory shows how to use LAMMPS in tandem with a specific +quantum code: LATTE = semi-empirical tight-binding code from LANL https://www.osti.gov/biblio/1526907-los-alamos-transferable-tight-binding-energetics-latte-version https://github.com/lanl/LATTE -To be added later (as of Aug 2022): +NWChem = computational chemistry code from PNNL + focus here is on DFT portion of NWChem = PWDFT library + https://www.nwchem-sw.org + +PySCF = quantum chemistry code from Caltech + https://pyscf.org/index.html + +----------------------------------------------------- + +To be added later (as of March 2023): Quantum Espresso (QE) = DFT code for materials modeling - https://www.quantum-espresso.org/ + https://www.quantum-espresso.org DFT-FE = real-space DFT code from U Michigan https://github.com/dftfeDevelopers/dftfe @@ -16,6 +25,3 @@ DFT-FE = real-space DFT code from U Michigan INQ = DFT code from LLNL https://github.com/LLNL/inq -NWChem = computational chemistry code from PNNL - focus here is on DFT portion of NWChem - https://www.nwchem-sw.org diff --git a/examples/README b/examples/README index c1c1c7dcd5..0feb763376 100644 --- a/examples/README +++ b/examples/README @@ -83,7 +83,6 @@ hugoniostat: Hugoniostat shock dynamics hyper: global and local hyperdynamics of diffusion on Pt surface indent: spherical indenter into a 2d solid kim: use of potentials in Knowledge Base for Interatomic Models (KIM) -latte: use of LATTE density-functional tight-binding quantum code mc: MC package models: GCMC, Widom, fix mol/swap mdi: use of the MDI package and MolSSI MDI code coupling library meam: MEAM test for SiC and shear (same as shear examples) @@ -190,8 +189,8 @@ corresponding doc page in the manual for more info. See the https://docs.lammps.org/Build_package.html page for more info about installing and building packages. -The QM directory has examples of how to use LAMMPS in tandem with -several quantum codes. +The QUANTUM directory has examples of how to use LAMMPS in tandem with +several quantum codes via the MDI code coupling library. The TIP4P directory has an example for testing forces computed on a GPU. diff --git a/examples/granular/in.pour.heat b/examples/granular/in.pour.heat index f3bf9bcccc..907e56dc39 100644 --- a/examples/granular/in.pour.heat +++ b/examples/granular/in.pour.heat @@ -75,10 +75,5 @@ timestep 0.001 #dump 1 all custom 1000 ${name}.dump id type radius mass x y z temperature heatflow -#For removal later -compute 1 all property/atom radius -variable zmax atom z+c_1>0.5*${drum_height} -group delgroup dynamic all var zmax every 10000 - run 100000 diff --git a/examples/granular/log.15Sep22.pour.drum.g++.1 b/examples/granular/log.28Mar23.pour.drum.g++.1 similarity index 72% rename from examples/granular/log.15Sep22.pour.drum.g++.1 rename to examples/granular/log.28Mar23.pour.drum.g++.1 index 75cc115dd1..4d6744101a 100644 --- a/examples/granular/log.15Sep22.pour.drum.g++.1 +++ b/examples/granular/log.28Mar23.pour.drum.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (15 Sep 2022) +LAMMPS (28 Mar 2023 - Development) # pour two types of particles (cohesive and non-cohesive) into cylinder # 'turn' cylinder by changing direction of gravity, then rotate it. # This simulates a rotating drum powder characterization experiment. @@ -129,16 +129,16 @@ Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.2 - ghost atom cutoff = 1.2 - binsize = 0.6, bins = 50 50 84 + master list distance cutoff = 1.2072629 + ghost atom cutoff = 1.2072629 + binsize = 0.60363143, bins = 50 50 83 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair granular, perpetual attributes: half, newton on, size, history pair build: half/size/bin/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 16.08 | 16.08 | 16.08 Mbytes +Per MPI rank memory allocation (min/avg/max) = 15.95 | 15.95 | 15.95 Mbytes Step Atoms KinEng v_theta 0 0 -0 0 100 4000 -0 0 @@ -161,32 +161,32 @@ Per MPI rank memory allocation (min/avg/max) = 16.08 | 16.08 | 16.08 Mbytes 1800 4000 -0 0 1900 4000 -0 0 2000 4000 -0 0 -Loop time of 2.81549 on 1 procs for 2000 steps with 4000 atoms +Loop time of 2.86367 on 1 procs for 2000 steps with 4000 atoms -Performance: 61374.657 tau/day, 710.355 timesteps/s, 2.841 Matom-step/s -98.4% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 60342.153 tau/day, 698.405 timesteps/s, 2.794 Matom-step/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.35362 | 0.35362 | 0.35362 | 0.0 | 12.56 -Neigh | 1.0852 | 1.0852 | 1.0852 | 0.0 | 38.54 -Comm | 0.041891 | 0.041891 | 0.041891 | 0.0 | 1.49 -Output | 0.00059151 | 0.00059151 | 0.00059151 | 0.0 | 0.02 -Modify | 1.2814 | 1.2814 | 1.2814 | 0.0 | 45.51 -Other | | 0.0528 | | | 1.88 +Pair | 0.36474 | 0.36474 | 0.36474 | 0.0 | 12.74 +Neigh | 1.0694 | 1.0694 | 1.0694 | 0.0 | 37.35 +Comm | 0.043549 | 0.043549 | 0.043549 | 0.0 | 1.52 +Output | 0.00054587 | 0.00054587 | 0.00054587 | 0.0 | 0.02 +Modify | 1.3281 | 1.3281 | 1.3281 | 0.0 | 46.38 +Other | | 0.05731 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 179 ave 179 max 179 min +Nghost: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7019 ave 7019 max 7019 min +Neighs: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 7019 -Ave neighs/atom = 1.75475 -Neighbor list builds = 1000 -Dangerous builds = 0 +Total # of neighbors = 6959 +Ave neighs/atom = 1.73975 +Neighbor list builds = 1042 +Dangerous builds = 82 #Remove any particles that are above z > 0.5*drum_height delete_atoms group delgroup @@ -210,63 +210,63 @@ fix grav all gravity 10 vector 0 -1 0 variable theta equal 2*PI*elapsed/20000.0 run 3000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 22.42 | 22.42 | 22.42 Mbytes +Per MPI rank memory allocation (min/avg/max) = 22.3 | 22.3 | 22.3 Mbytes Step Atoms KinEng v_theta - 2000 4000 59.969827 0 - 2100 4000 47.251389 0.031415927 - 2200 4000 33.726755 0.062831853 - 2300 4000 24.212479 0.09424778 - 2400 4000 17.366268 0.12566371 - 2500 4000 18.502318 0.15707963 - 2600 4000 17.44981 0.18849556 - 2700 4000 16.068315 0.21991149 - 2800 4000 14.252644 0.25132741 - 2900 4000 11.544019 0.28274334 - 3000 4000 9.0353662 0.31415927 - 3100 4000 6.9955912 0.34557519 - 3200 4000 5.955137 0.37699112 - 3300 4000 5.8947849 0.40840704 - 3400 4000 6.0544729 0.43982297 - 3500 4000 6.5326359 0.4712389 - 3600 4000 6.6047764 0.50265482 - 3700 4000 6.7073614 0.53407075 - 3800 4000 6.7367804 0.56548668 - 3900 4000 6.6178006 0.5969026 - 4000 4000 6.3834858 0.62831853 - 4100 4000 5.8660652 0.65973446 - 4200 4000 5.308513 0.69115038 - 4300 4000 4.7270842 0.72256631 - 4400 4000 4.1920733 0.75398224 - 4500 4000 3.7068814 0.78539816 - 4600 4000 3.3259615 0.81681409 - 4700 4000 2.9339231 0.84823002 - 4800 4000 2.670752 0.87964594 - 4900 4000 2.4509115 0.91106187 - 5000 4000 2.2609335 0.9424778 -Loop time of 9.82178 on 1 procs for 3000 steps with 4000 atoms + 2000 4000 59.748184 0 + 2100 4000 47.337202 0.031415927 + 2200 4000 33.303567 0.062831853 + 2300 4000 24.246806 0.09424778 + 2400 4000 17.165844 0.12566371 + 2500 4000 18.415922 0.15707963 + 2600 4000 17.3084 0.18849556 + 2700 4000 15.985202 0.21991149 + 2800 4000 14.084599 0.25132741 + 2900 4000 11.526622 0.28274334 + 3000 4000 8.9364793 0.31415927 + 3100 4000 6.844209 0.34557519 + 3200 4000 5.8243926 0.37699112 + 3300 4000 5.5616671 0.40840704 + 3400 4000 5.7219459 0.43982297 + 3500 4000 6.2482952 0.4712389 + 3600 4000 6.396804 0.50265482 + 3700 4000 6.6017236 0.53407075 + 3800 4000 6.684913 0.56548668 + 3900 4000 6.5988588 0.5969026 + 4000 4000 6.4839456 0.62831853 + 4100 4000 6.104233 0.65973446 + 4200 4000 5.6021757 0.69115038 + 4300 4000 4.9670639 0.72256631 + 4400 4000 4.3298233 0.75398224 + 4500 4000 3.8833884 0.78539816 + 4600 4000 3.4626401 0.81681409 + 4700 4000 3.0367615 0.84823002 + 4800 4000 2.762543 0.87964594 + 4900 4000 2.5627778 0.91106187 + 5000 4000 2.4007014 0.9424778 +Loop time of 9.68472 on 1 procs for 3000 steps with 4000 atoms -Performance: 26390.330 tau/day, 305.444 timesteps/s, 1.222 Matom-step/s -99.4% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 26763.820 tau/day, 309.766 timesteps/s, 1.239 Matom-step/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.2932 | 3.2932 | 3.2932 | 0.0 | 33.53 -Neigh | 2.2872 | 2.2872 | 2.2872 | 0.0 | 23.29 -Comm | 0.067117 | 0.067117 | 0.067117 | 0.0 | 0.68 -Output | 0.00093425 | 0.00093425 | 0.00093425 | 0.0 | 0.01 -Modify | 4.0986 | 4.0986 | 4.0986 | 0.0 | 41.73 -Other | | 0.07476 | | | 0.76 +Pair | 3.2753 | 3.2753 | 3.2753 | 0.0 | 33.82 +Neigh | 2.2272 | 2.2272 | 2.2272 | 0.0 | 23.00 +Comm | 0.068198 | 0.068198 | 0.068198 | 0.0 | 0.70 +Output | 0.0008788 | 0.0008788 | 0.0008788 | 0.0 | 0.01 +Modify | 4.0327 | 4.0327 | 4.0327 | 0.0 | 41.64 +Other | | 0.08047 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 363 ave 363 max 363 min +Nghost: 364 ave 364 max 364 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 13089 ave 13089 max 13089 min +Neighs: 12973 ave 12973 max 12973 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 13089 -Ave neighs/atom = 3.27225 -Neighbor list builds = 1247 +Total # of neighbors = 12973 +Ave neighs/atom = 3.24325 +Neighbor list builds = 1274 Dangerous builds = 130 Total wall time: 0:00:12 diff --git a/examples/granular/log.15Sep22.pour.drum.g++.4 b/examples/granular/log.28Mar23.pour.drum.g++.4 similarity index 71% rename from examples/granular/log.15Sep22.pour.drum.g++.4 rename to examples/granular/log.28Mar23.pour.drum.g++.4 index 4ab6f92b8b..059e6b848f 100644 --- a/examples/granular/log.15Sep22.pour.drum.g++.4 +++ b/examples/granular/log.28Mar23.pour.drum.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (15 Sep 2022) +LAMMPS (28 Mar 2023 - Development) # pour two types of particles (cohesive and non-cohesive) into cylinder # 'turn' cylinder by changing direction of gravity, then rotate it. # This simulates a rotating drum powder characterization experiment. @@ -129,16 +129,16 @@ Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.2 - ghost atom cutoff = 1.2 - binsize = 0.6, bins = 50 50 84 + master list distance cutoff = 1.2072629 + ghost atom cutoff = 1.2072629 + binsize = 0.60363143, bins = 50 50 83 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair granular, perpetual attributes: half, newton on, size, history pair build: half/size/bin/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 15.3 | 15.3 | 15.3 Mbytes +Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Atoms KinEng v_theta 0 0 -0 0 100 4000 -0 0 @@ -161,30 +161,30 @@ Per MPI rank memory allocation (min/avg/max) = 15.3 | 15.3 | 15.3 Mbytes 1800 4000 -0 0 1900 4000 -0 0 2000 4000 -0 0 -Loop time of 0.744926 on 4 procs for 2000 steps with 4000 atoms +Loop time of 0.748557 on 4 procs for 2000 steps with 4000 atoms -Performance: 231969.322 tau/day, 2684.830 timesteps/s, 10.739 Matom-step/s -98.1% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 230844.044 tau/day, 2671.806 timesteps/s, 10.687 Matom-step/s +97.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.064917 | 0.069813 | 0.074844 | 1.7 | 9.37 -Neigh | 0.15075 | 0.15915 | 0.1692 | 1.9 | 21.36 -Comm | 0.11223 | 0.11821 | 0.12247 | 1.1 | 15.87 -Output | 0.00030739 | 0.00036898 | 0.00046777 | 0.0 | 0.05 -Modify | 0.36068 | 0.36657 | 0.37031 | 0.7 | 49.21 -Other | | 0.03082 | | | 4.14 +Pair | 0.06941 | 0.071981 | 0.074417 | 0.7 | 9.62 +Neigh | 0.16177 | 0.16555 | 0.17093 | 0.8 | 22.12 +Comm | 0.090638 | 0.10803 | 0.12219 | 4.1 | 14.43 +Output | 0.00028818 | 0.00034597 | 0.0004604 | 0.0 | 0.05 +Modify | 0.36474 | 0.3754 | 0.38959 | 1.7 | 50.15 +Other | | 0.02725 | | | 3.64 -Nlocal: 1000 ave 1010 max 990 min +Nlocal: 1000 ave 1011 max 989 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 285 ave 287 max 283 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Neighs: 1714.25 ave 1764 max 1651 min -Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 279.5 ave 288 max 265 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 1771 ave 1849 max 1683 min +Histogram: 1 1 0 0 0 0 0 0 0 2 -Total # of neighbors = 6857 -Ave neighs/atom = 1.71425 +Total # of neighbors = 7084 +Ave neighs/atom = 1.771 Neighbor list builds = 1000 Dangerous builds = 0 @@ -210,63 +210,63 @@ fix grav all gravity 10 vector 0 -1 0 variable theta equal 2*PI*elapsed/20000.0 run 3000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 21.6 | 21.6 | 21.6 Mbytes +Per MPI rank memory allocation (min/avg/max) = 21.56 | 21.56 | 21.56 Mbytes Step Atoms KinEng v_theta - 2000 4000 60.10546 0 - 2100 4000 47.274123 0.031415927 - 2200 4000 33.475582 0.062831853 - 2300 4000 24.083669 0.09424778 - 2400 4000 17.36351 0.12566371 - 2500 4000 18.576501 0.15707963 - 2600 4000 17.39 0.18849556 - 2700 4000 15.789254 0.21991149 - 2800 4000 14.08156 0.25132741 - 2900 4000 11.636681 0.28274334 - 3000 4000 8.9897685 0.31415927 - 3100 4000 7.0703519 0.34557519 - 3200 4000 6.0741809 0.37699112 - 3300 4000 5.8286097 0.40840704 - 3400 4000 6.059001 0.43982297 - 3500 4000 6.4310861 0.4712389 - 3600 4000 6.3957528 0.50265482 - 3700 4000 6.4858292 0.53407075 - 3800 4000 6.4685962 0.56548668 - 3900 4000 6.3469676 0.5969026 - 4000 4000 6.2808022 0.62831853 - 4100 4000 5.957048 0.65973446 - 4200 4000 5.5378951 0.69115038 - 4300 4000 4.8523264 0.72256631 - 4400 4000 4.2485239 0.75398224 - 4500 4000 3.7587486 0.78539816 - 4600 4000 3.327008 0.81681409 - 4700 4000 2.9421013 0.84823002 - 4800 4000 2.75247 0.87964594 - 4900 4000 2.5306332 0.91106187 - 5000 4000 2.352504 0.9424778 -Loop time of 2.48704 on 4 procs for 3000 steps with 4000 atoms + 2000 4000 59.519618 0 + 2100 4000 46.959463 0.031415927 + 2200 4000 33.575692 0.062831853 + 2300 4000 24.142787 0.09424778 + 2400 4000 17.337935 0.12566371 + 2500 4000 18.547345 0.15707963 + 2600 4000 17.504214 0.18849556 + 2700 4000 16.24609 0.21991149 + 2800 4000 14.074959 0.25132741 + 2900 4000 11.85315 0.28274334 + 3000 4000 9.1440638 0.31415927 + 3100 4000 7.0279268 0.34557519 + 3200 4000 5.9258872 0.37699112 + 3300 4000 5.8615694 0.40840704 + 3400 4000 5.9779406 0.43982297 + 3500 4000 6.4357798 0.4712389 + 3600 4000 6.4960487 0.50265482 + 3700 4000 6.586721 0.53407075 + 3800 4000 6.5979634 0.56548668 + 3900 4000 6.5728243 0.5969026 + 4000 4000 6.3664722 0.62831853 + 4100 4000 6.025512 0.65973446 + 4200 4000 5.5922152 0.69115038 + 4300 4000 5.0429386 0.72256631 + 4400 4000 4.3669836 0.75398224 + 4500 4000 3.8125957 0.78539816 + 4600 4000 3.3457033 0.81681409 + 4700 4000 2.9405372 0.84823002 + 4800 4000 2.6544181 0.87964594 + 4900 4000 2.4465164 0.91106187 + 5000 4000 2.2332401 0.9424778 +Loop time of 2.5078 on 4 procs for 3000 steps with 4000 atoms -Performance: 104220.238 tau/day, 1206.253 timesteps/s, 4.825 Matom-step/s -98.6% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 103357.584 tau/day, 1196.268 timesteps/s, 4.785 Matom-step/s +98.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.51605 | 0.70407 | 0.86299 | 14.7 | 28.31 -Neigh | 0.3522 | 0.42808 | 0.50041 | 8.0 | 17.21 -Comm | 0.17318 | 0.42324 | 0.7046 | 29.0 | 17.02 -Output | 0.00079725 | 0.0013956 | 0.002092 | 1.3 | 0.06 -Modify | 0.68507 | 0.79676 | 0.90954 | 8.9 | 32.04 -Other | | 0.1335 | | | 5.37 +Pair | 0.54095 | 0.71709 | 0.87542 | 14.0 | 28.59 +Neigh | 0.36061 | 0.42976 | 0.50378 | 7.7 | 17.14 +Comm | 0.17653 | 0.42898 | 0.69006 | 27.8 | 17.11 +Output | 0.00074969 | 0.0013183 | 0.0019347 | 1.2 | 0.05 +Modify | 0.70535 | 0.80409 | 0.91217 | 8.2 | 32.06 +Other | | 0.1266 | | | 5.05 -Nlocal: 1000 ave 1330 max 670 min +Nlocal: 1000 ave 1311 max 689 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 525.5 ave 781 max 417 min -Histogram: 2 1 0 0 0 0 0 0 0 1 -Neighs: 3243.75 ave 4460 max 2012 min +Nghost: 555.25 ave 838 max 429 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Neighs: 3277.75 ave 4525 max 2052 min Histogram: 1 1 0 0 0 0 0 0 1 1 -Total # of neighbors = 12975 -Ave neighs/atom = 3.24375 -Neighbor list builds = 1299 -Dangerous builds = 129 +Total # of neighbors = 13111 +Ave neighs/atom = 3.27775 +Neighbor list builds = 1254 +Dangerous builds = 130 Total wall time: 0:00:03 diff --git a/examples/granular/log.15Sep22.pour.flatwall.g++.1 b/examples/granular/log.28Mar23.pour.flatwall.g++.1 similarity index 82% rename from examples/granular/log.15Sep22.pour.flatwall.g++.1 rename to examples/granular/log.28Mar23.pour.flatwall.g++.1 index f863993b46..0879b2ae13 100644 --- a/examples/granular/log.15Sep22.pour.flatwall.g++.1 +++ b/examples/granular/log.28Mar23.pour.flatwall.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (15 Sep 2022) +LAMMPS (28 Mar 2023 - Development) # pour two types of particles (cohesive and non-cohesive) on flat wall variable name string pour_two_types @@ -97,35 +97,35 @@ Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.15 - ghost atom cutoff = 1.15 - binsize = 0.575, bins = 35 35 53 + master list distance cutoff = 1.2035132 + ghost atom cutoff = 1.2035132 + binsize = 0.60175662, bins = 34 34 50 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair granular, perpetual attributes: half, newton on, size, history pair build: half/size/bin/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 15.27 | 15.27 | 15.27 Mbytes +Per MPI rank memory allocation (min/avg/max) = 15.24 | 15.24 | 15.24 Mbytes Step Atoms KinEng 0 0 -0 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 100 926 -0 200 926 -0 300 926 -0 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 400 1498 -0 500 1498 -0 600 1498 -0 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 700 2275 -0 800 2275 -0 900 2275 -0 1000 2275 -0 -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 1100 2954 -0 1200 2954 -0 1300 2954 -0 @@ -166,30 +166,30 @@ WARNING: Less insertions than requested (../fix_pour.cpp:681) 4800 3000 -0 4900 3000 -0 5000 3000 -0 -Loop time of 10.7721 on 1 procs for 5000 steps with 3000 atoms +Loop time of 10.8677 on 1 procs for 5000 steps with 3000 atoms -Performance: 40103.467 tau/day, 464.160 timesteps/s, 1.392 Matom-step/s -99.5% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 39750.725 tau/day, 460.078 timesteps/s, 1.380 Matom-step/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 8.1117 | 8.1117 | 8.1117 | 0.0 | 75.30 -Neigh | 1.2885 | 1.2885 | 1.2885 | 0.0 | 11.96 -Comm | 0.059888 | 0.059888 | 0.059888 | 0.0 | 0.56 -Output | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.01 -Modify | 1.2436 | 1.2436 | 1.2436 | 0.0 | 11.54 -Other | | 0.06727 | | | 0.62 +Pair | 8.0086 | 8.0086 | 8.0086 | 0.0 | 73.69 +Neigh | 1.3537 | 1.3537 | 1.3537 | 0.0 | 12.46 +Comm | 0.063133 | 0.063133 | 0.063133 | 0.0 | 0.58 +Output | 0.0010708 | 0.0010708 | 0.0010708 | 0.0 | 0.01 +Modify | 1.3723 | 1.3723 | 1.3723 | 0.0 | 12.63 +Other | | 0.06891 | | | 0.63 Nlocal: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 471 ave 471 max 471 min +Nghost: 477 ave 477 max 477 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 16713 ave 16713 max 16713 min +Neighs: 16725 ave 16725 max 16725 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 16713 -Ave neighs/atom = 5.571 -Neighbor list builds = 1102 +Total # of neighbors = 16725 +Ave neighs/atom = 5.575 +Neighbor list builds = 1109 Dangerous builds = 0 Total wall time: 0:00:10 diff --git a/examples/granular/log.15Sep22.pour.flatwall.g++.4 b/examples/granular/log.28Mar23.pour.flatwall.g++.4 similarity index 80% rename from examples/granular/log.15Sep22.pour.flatwall.g++.4 rename to examples/granular/log.28Mar23.pour.flatwall.g++.4 index 5fb99ea042..fd49a05b6c 100644 --- a/examples/granular/log.15Sep22.pour.flatwall.g++.4 +++ b/examples/granular/log.28Mar23.pour.flatwall.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (15 Sep 2022) +LAMMPS (28 Mar 2023 - Development) # pour two types of particles (cohesive and non-cohesive) on flat wall variable name string pour_two_types @@ -97,35 +97,35 @@ Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.15 - ghost atom cutoff = 1.15 - binsize = 0.575, bins = 35 35 53 + master list distance cutoff = 1.2035132 + ghost atom cutoff = 1.2035132 + binsize = 0.60175662, bins = 34 34 50 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair granular, perpetual attributes: half, newton on, size, history pair build: half/size/bin/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes +Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step Atoms KinEng 0 0 -0 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 100 926 -0 200 926 -0 300 926 -0 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 400 1498 -0 500 1498 -0 600 1498 -0 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 700 2275 -0 800 2275 -0 900 2275 -0 1000 2275 -0 -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 1100 2954 -0 1200 2954 -0 1300 2954 -0 @@ -166,30 +166,30 @@ WARNING: Less insertions than requested (../fix_pour.cpp:681) 4800 3000 -0 4900 3000 -0 5000 3000 -0 -Loop time of 4.06277 on 4 procs for 5000 steps with 3000 atoms +Loop time of 4.13223 on 4 procs for 5000 steps with 3000 atoms -Performance: 106331.276 tau/day, 1230.686 timesteps/s, 3.692 Matom-step/s -98.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 104544.144 tau/day, 1210.002 timesteps/s, 3.630 Matom-step/s +98.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.85426 | 1.7801 | 2.7631 | 64.4 | 43.82 -Neigh | 0.18775 | 0.25657 | 0.3279 | 11.5 | 6.32 -Comm | 0.23605 | 1.3334 | 2.3703 | 81.6 | 32.82 -Output | 0.00059456 | 0.0008165 | 0.0012002 | 0.0 | 0.02 -Modify | 0.59336 | 0.64066 | 0.6864 | 4.3 | 15.77 -Other | | 0.05122 | | | 1.26 +Pair | 0.85927 | 1.7572 | 2.6929 | 62.8 | 42.52 +Neigh | 0.19818 | 0.26863 | 0.34064 | 11.8 | 6.50 +Comm | 0.2647 | 1.3123 | 2.3283 | 79.9 | 31.76 +Output | 0.00061316 | 0.00082693 | 0.0011984 | 0.0 | 0.02 +Modify | 0.69024 | 0.74011 | 0.783 | 3.9 | 17.91 +Other | | 0.05316 | | | 1.29 -Nlocal: 750 ave 1032 max 463 min +Nlocal: 750 ave 1038 max 458 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 426.5 ave 482 max 375 min -Histogram: 1 1 0 0 0 0 0 1 0 1 -Neighs: 4164.25 ave 6310 max 1941 min +Nghost: 456.75 ave 516 max 411 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 4186.25 ave 6316 max 1939 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 16657 -Ave neighs/atom = 5.5523333 -Neighbor list builds = 1114 +Total # of neighbors = 16745 +Ave neighs/atom = 5.5816667 +Neighbor list builds = 1116 Dangerous builds = 0 Total wall time: 0:00:04 diff --git a/examples/granular/log.15Sep22.pour.heat.g++.1 b/examples/granular/log.28Mar23.pour.heat.g++.1 similarity index 98% rename from examples/granular/log.15Sep22.pour.heat.g++.1 rename to examples/granular/log.28Mar23.pour.heat.g++.1 index 24c128c0a6..9ee7612e45 100644 --- a/examples/granular/log.15Sep22.pour.heat.g++.1 +++ b/examples/granular/log.28Mar23.pour.heat.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (22 Dec 2022) +LAMMPS (28 Mar 2023 - Development) # pour one types of particles into cylinder and oscillate # temperature of the bottom plate @@ -77,7 +77,7 @@ region insreg cylinder z 5 5 4.45 30 ${boxz} region insreg cylinder z 5 5 4.45 30 50 fix 0 all property/atom temperature heatflow -WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:196) +WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:194) fix 1 all balance 100 1.0 shift xy 5 1.1 fix 2 all nve/sphere fix 3 all heat/flow constant 1.0 @@ -112,14 +112,8 @@ thermo 100 timestep 0.001 -#dump 1 all custom 1000 ${name}.dump id type radius mass x y z temperature heatflow - -#For removal later -compute 1 all property/atom radius -variable zmax atom z+c_1>0.5*${drum_height} -variable zmax atom z+c_1>0.5*30 -group delgroup dynamic all var zmax every 10000 -dynamic group delgroup defined +dump 1 all custom 1000 ${name}.dump id type radius mass x y z temperature heatflow +dump 1 all custom 1000 heat_plate.dump id type radius mass x y z temperature heatflow run 100000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule @@ -138,24 +132,24 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 5.944 | 5.944 | 5.944 Mbytes Step Atoms KinEng Pxx Pyy Pzz 0 0 -0 0 0 0 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 100 536 -0 0 0 7.4220499 200 536 -0 0 0 10.753096 300 536 -0 0 0 13.500241 400 536 -0 0 0 18.036636 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 500 903 -0 0 0 25.955524 600 903 -0 0 0 32.116907 700 903 -0 0.03620165 0.033499977 32.179357 800 903 -0 0.2106713 0.26431108 36.206318 -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 900 1265 -0 0.2667335 0.20266671 44.177757 1000 1265 -0 0.51829264 0.67739216 49.904079 1100 1265 -0 0.87526847 0.66040207 53.13465 1200 1265 -0 0.7989492 0.81976513 54.277194 -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 1300 1618 -0 1.0736038 1.2317728 60.921948 1400 1618 -0 3.6835952 3.1929764 60.725834 1500 1618 -0 2.756994 2.611876 61.575807 @@ -1144,20 +1138,20 @@ WARNING: Less insertions than requested (../fix_pour.cpp:681) 99800 2000 -0 7.9486941 7.5271104 6.5519215 99900 2000 -0 7.9486942 7.5271152 6.5519136 100000 2000 -0 7.9486939 7.5271185 6.5519079 -Loop time of 85.1866 on 1 procs for 100000 steps with 2000 atoms +Loop time of 92.4328 on 1 procs for 100000 steps with 2000 atoms -Performance: 101424.442 tau/day, 1173.894 timesteps/s, 2.348 Matom-step/s -99.4% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 93473.341 tau/day, 1081.867 timesteps/s, 2.164 Matom-step/s +92.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 63.448 | 63.448 | 63.448 | 0.0 | 74.48 -Neigh | 2.7318 | 2.7318 | 2.7318 | 0.0 | 3.21 -Comm | 1.2139 | 1.2139 | 1.2139 | 0.0 | 1.43 -Output | 0.030165 | 0.030165 | 0.030165 | 0.0 | 0.04 -Modify | 16.878 | 16.878 | 16.878 | 0.0 | 19.81 -Other | | 0.8845 | | | 1.04 +Pair | 64.102 | 64.102 | 64.102 | 0.0 | 69.35 +Neigh | 2.666 | 2.666 | 2.666 | 0.0 | 2.88 +Comm | 1.205 | 1.205 | 1.205 | 0.0 | 1.30 +Output | 6.6387 | 6.6387 | 6.6387 | 0.0 | 7.18 +Modify | 16.945 | 16.945 | 16.945 | 0.0 | 18.33 +Other | | 0.8768 | | | 0.95 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1171,4 +1165,4 @@ Ave neighs/atom = 4.8175 Neighbor list builds = 3285 Dangerous builds = 0 -Total wall time: 0:01:25 +Total wall time: 0:01:32 diff --git a/examples/granular/log.15Sep22.pour.heat.g++.4 b/examples/granular/log.28Mar23.pour.heat.g++.4 similarity index 98% rename from examples/granular/log.15Sep22.pour.heat.g++.4 rename to examples/granular/log.28Mar23.pour.heat.g++.4 index 864a7898c3..5cdf89d255 100644 --- a/examples/granular/log.15Sep22.pour.heat.g++.4 +++ b/examples/granular/log.28Mar23.pour.heat.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (22 Dec 2022) +LAMMPS (28 Mar 2023 - Development) # pour one types of particles into cylinder and oscillate # temperature of the bottom plate @@ -77,7 +77,7 @@ region insreg cylinder z 5 5 4.45 30 ${boxz} region insreg cylinder z 5 5 4.45 30 50 fix 0 all property/atom temperature heatflow -WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:196) +WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:194) fix 1 all balance 100 1.0 shift xy 5 1.1 fix 2 all nve/sphere fix 3 all heat/flow constant 1.0 @@ -114,13 +114,6 @@ timestep 0.001 #dump 1 all custom 1000 ${name}.dump id type radius mass x y z temperature heatflow -#For removal later -compute 1 all property/atom radius -variable zmax atom z+c_1>0.5*${drum_height} -variable zmax atom z+c_1>0.5*30 -group delgroup dynamic all var zmax every 10000 -dynamic group delgroup defined - run 100000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... @@ -138,24 +131,24 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.847 | 5.847 Mbytes Step Atoms KinEng Pxx Pyy Pzz 0 0 -0 0 0 0 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 100 536 -0 0 0 7.4220499 200 536 -0 0 0 10.753096 300 536 -0 0 0 13.500241 400 536 -0 0 0 18.036636 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 500 903 -0 0 0 25.955524 600 903 -0 0 0 32.116907 700 903 -0 0.03620165 0.033499977 32.179357 800 903 -0 0.2106713 0.26431108 36.206318 -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 900 1265 -0 0.2667335 0.20266671 44.177757 1000 1265 -0 0.51829265 0.67739212 49.904079 1100 1265 -0 0.87525564 0.6604066 53.13465 1200 1265 -0 0.8016023 0.82120199 54.27487 -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 1300 1618 -0 1.0922969 1.2299526 61.033455 1400 1618 -0 3.4739827 3.2058732 60.989867 1500 1618 -0 2.952107 2.7920855 61.208615 @@ -1144,20 +1137,20 @@ WARNING: Less insertions than requested (../fix_pour.cpp:681) 99800 2000 -0 7.5931492 7.7670928 6.2908349 99900 2000 -0 7.5931443 7.7670902 6.29084 100000 2000 -0 7.5931395 7.7670875 6.2908449 -Loop time of 29.8443 on 4 procs for 100000 steps with 2000 atoms +Loop time of 30.0046 on 4 procs for 100000 steps with 2000 atoms -Performance: 289502.519 tau/day, 3350.724 timesteps/s, 6.701 Matom-step/s -96.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 287955.602 tau/day, 3332.819 timesteps/s, 6.666 Matom-step/s +96.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 14.343 | 15.321 | 16.586 | 22.2 | 51.34 -Neigh | 0.50641 | 0.541 | 0.58175 | 3.8 | 1.81 -Comm | 4.9356 | 6.3418 | 7.3742 | 38.3 | 21.25 -Output | 0.019257 | 0.022039 | 0.029648 | 3.0 | 0.07 -Modify | 6.8727 | 6.9724 | 7.084 | 2.9 | 23.36 -Other | | 0.6461 | | | 2.16 +Pair | 14.456 | 15.429 | 16.749 | 23.8 | 51.42 +Neigh | 0.50522 | 0.53511 | 0.56337 | 3.4 | 1.78 +Comm | 4.8655 | 6.3036 | 7.267 | 39.7 | 21.01 +Output | 0.018666 | 0.021667 | 0.030382 | 3.4 | 0.07 +Modify | 6.9997 | 7.0865 | 7.1678 | 2.3 | 23.62 +Other | | 0.6286 | | | 2.09 Nlocal: 500 ave 504 max 496 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -1171,4 +1164,4 @@ Ave neighs/atom = 4.8195 Neighbor list builds = 3151 Dangerous builds = 0 -Total wall time: 0:00:29 +Total wall time: 0:00:30 diff --git a/examples/latte/in.latte.multiple b/examples/latte/in.latte.multiple deleted file mode 100644 index 1c5dc3d2d3..0000000000 --- a/examples/latte/in.latte.multiple +++ /dev/null @@ -1,65 +0,0 @@ -units metal -atom_style full -atom_modify sort 0 0.0 # turn off sorting of the coordinates - -read_data data.water - -# initialize system - -velocity all create 0.0 87287 loop geom - -pair_style zero 1.0 -pair_coeff * * - -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.00025 - -fix 1 all nve -fix 2 all latte -fix_modify 2 energy yes - -thermo_style custom step temp pe etotal press - -# dynamics - -thermo 10 -run 10 - -# Clear up previus calculation - -clear - -# simple CH4 molecule with LATTE - -units metal -atom_style full -atom_modify sort 0 0.0 # turn off sorting of the coordinates - -read_data data.ch4 - -# initialize system - -velocity all create 0.0 87287 loop geom - -pair_style zero 1.0 -pair_coeff * * - -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.00025 - -fix 1 all nve - -fix 2 all latte -fix_modify 2 energy yes - -thermo_style custom step temp pe etotal press - -# dynamics - -thermo 10 -run 10 - diff --git a/examples/latte/log.13Sep22.latte.graphene.boxrelax.g++.1 b/examples/latte/log.13Sep22.latte.graphene.boxrelax.g++.1 deleted file mode 100644 index 2350e8ad39..0000000000 --- a/examples/latte/log.13Sep22.latte.graphene.boxrelax.g++.1 +++ /dev/null @@ -1,179 +0,0 @@ -LAMMPS (3 Aug 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# Simple water model with LATTE - -units metal -atom_style full -atom_modify sort 0 0.0 # turn off sorting of the coordinates - -read_data data.graphene -Reading data file ... - triclinic box = (0 0 0) to (10 8 20) with tilt (4.8985872e-16 1.2246468e-15 1.2246468e-15) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 32 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.001 seconds - -# replicate system if requested - -variable x index 1 -variable y index 1 -variable z index 1 - -variable nrep equal v_x*v_y*v_z -if "${nrep} > 1" then "replicate $x $y $z" - -# initialize system - -velocity all create 0.0 87287 loop geom - -pair_style zero 1.0 -pair_coeff * * - -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.00025 - -fix 1 all box/relax iso 0.0 vmax 0.001 - -fix 2 all latte -fix_modify 2 energy yes - -thermo_style custom etotal - -# minimization - -thermo 1 -fix 3 all print 1 "Total Energy =" -min_style cg -min_modify dmax 0.1 -min_modify line quadratic -minimize 1.0e-4 1.0e-4 10000 10000 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 11 9 20 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/newton/tri - stencil: half/bin/3d/tri - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes - TotEng --247.46002 --247.67224 --247.87937 --248.08148 --248.27865 --248.47096 --248.65851 --248.84137 --249.01964 --249.19342 --249.36281 --249.52791 --249.68883 --249.8457 --249.99865 --250.1478 --250.29332 --250.43535 --250.57409 --250.70972 --250.84247 --250.97258 --251.10035 --251.2261 --251.35021 --251.47314 --251.59543 --251.71776 --251.84096 --251.9661 --252.09459 --252.22833 --252.37003 --252.52371 --252.69578 --252.89752 --253.15197 --253.52044 --254.31418 --255.6175 --256.8162 --258.1227 --259.38401 --260.74831 --262.03991 --263.5463 --264.70486 --267.69143 --267.88682 --269.0352 --270.602 --270.65395 --270.7429 --271.55831 --271.81159 --271.87447 --273.03096 --273.23109 --273.27869 --273.34621 --273.4082 --273.45599 --273.53849 --273.57478 --273.71381 --273.74092 -Loop time of 20.5496 on 1 procs for 65 steps with 32 atoms - -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -247.460020562055 -273.713813242259 -273.740918498854 - Force two-norm initial, final = 201.60784 9.4927634 - Force max component initial, final = 188.92406 2.4327308 - Final line search alpha, max atom move = 0.00022885545 0.0005567437 - Iterations, force evaluations = 65 65 - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 7.7869e-05 | 7.7869e-05 | 7.7869e-05 | 0.0 | 0.00 -Bond | 3.531e-06 | 3.531e-06 | 3.531e-06 | 0.0 | 0.00 -Neigh | 1.3988e-05 | 1.3988e-05 | 1.3988e-05 | 0.0 | 0.00 -Comm | 0.00014355 | 0.00014355 | 0.00014355 | 0.0 | 0.00 -Output | 0.00071475 | 0.00071475 | 0.00071475 | 0.0 | 0.00 -Modify | 20.547 | 20.547 | 20.547 | 0.0 | 99.99 -Other | | 0.001683 | | | 0.01 - -Nlocal: 32 ave 32 max 32 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 100 ave 100 max 100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 48 ave 48 max 48 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 48 -Ave neighs/atom = 1.5 -Ave special neighs/atom = 0 -Neighbor list builds = 1 -Dangerous builds = 0 -Total wall time: 0:00:20 diff --git a/examples/latte/log.13Sep22.latte.multiple.g++.1 b/examples/latte/log.13Sep22.latte.multiple.g++.1 deleted file mode 100644 index ca32c96e15..0000000000 --- a/examples/latte/log.13Sep22.latte.multiple.g++.1 +++ /dev/null @@ -1,189 +0,0 @@ -LAMMPS (3 Aug 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -units metal -atom_style full -atom_modify sort 0 0.0 # turn off sorting of the coordinates - -read_data data.water -Reading data file ... - orthogonal box = (0 0 0) to (6.267 6.267 6.267) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 24 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.001 seconds - -# initialize system - -velocity all create 0.0 87287 loop geom - -pair_style zero 1.0 -pair_coeff * * - -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.00025 - -fix 1 all nve -fix 2 all latte -fix_modify 2 energy yes - -thermo_style custom step temp pe etotal press - -# dynamics - -thermo 10 -run 10 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 7 7 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes - Step Temp PotEng TotEng Press - 0 0 -104.95596 -104.95596 48235.442 - 10 336.53107 -105.96027 -104.95977 97996.851 -Loop time of 0.334108 on 1 procs for 10 steps with 24 atoms - -Performance: 0.646 ns/day, 37.123 hours/ns, 29.930 timesteps/s -99.2% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.714e-06 | 3.714e-06 | 3.714e-06 | 0.0 | 0.00 -Bond | 5.02e-07 | 5.02e-07 | 5.02e-07 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.1209e-05 | 1.1209e-05 | 1.1209e-05 | 0.0 | 0.00 -Output | 2.3638e-05 | 2.3638e-05 | 2.3638e-05 | 0.0 | 0.01 -Modify | 0.33404 | 0.33404 | 0.33404 | 0.0 | 99.98 -Other | | 2.795e-05 | | | 0.01 - -Nlocal: 24 ave 24 max 24 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 71 ave 71 max 71 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 37 ave 37 max 37 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 37 -Ave neighs/atom = 1.5416667 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - -# Clear up previus calculation - -clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task - -# simple CH4 molecule with LATTE - -units metal -atom_style full -atom_modify sort 0 0.0 # turn off sorting of the coordinates - -read_data data.ch4 -Reading data file ... - triclinic box = (0 0 0) to (19.523 12.758 11.692) with tilt (0 0 0) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 5 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.007 seconds - -# initialize system - -velocity all create 0.0 87287 loop geom - -pair_style zero 1.0 -pair_coeff * * - -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.00025 - -fix 1 all nve - -fix 2 all latte -fix_modify 2 energy yes - -thermo_style custom step temp pe etotal press - -# dynamics - -thermo 10 -run 10 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 20 13 12 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/newton/tri - stencil: half/bin/3d/tri - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.902 | 5.902 | 5.902 Mbytes - Step Temp PotEng TotEng Press - 0 0 -23.980353 -23.980353 348.02716 - 10 19.123149 -23.990297 -23.98041 18.774332 -Loop time of 0.0121573 on 1 procs for 10 steps with 5 atoms - -Performance: 17.767 ns/day, 1.351 hours/ns, 822.549 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.224e-06 | 1.224e-06 | 1.224e-06 | 0.0 | 0.01 -Bond | 2.93e-07 | 2.93e-07 | 2.93e-07 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 3.845e-06 | 3.845e-06 | 3.845e-06 | 0.0 | 0.03 -Output | 8.633e-06 | 8.633e-06 | 8.633e-06 | 0.0 | 0.07 -Modify | 0.012132 | 0.012132 | 0.012132 | 0.0 | 99.80 -Other | | 1.089e-05 | | | 0.09 - -Nlocal: 5 ave 5 max 5 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7 ave 7 max 7 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 10 ave 10 max 10 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 10 -Ave neighs/atom = 2 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - -Total wall time: 0:00:00 diff --git a/examples/latte/log.21Jun18.latte.multiple.g++.1 b/examples/latte/log.21Jun18.latte.multiple.g++.1 deleted file mode 100644 index 2c624e4371..0000000000 --- a/examples/latte/log.21Jun18.latte.multiple.g++.1 +++ /dev/null @@ -1,171 +0,0 @@ -LAMMPS (22 Jun 2018) -units metal -atom_style full -atom_modify sort 0 0.0 # turn off sorting of the coordinates - -read_data data.water - orthogonal box = (0 0 0) to (6.267 6.267 6.267) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 24 atoms - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - -# initialize system - -velocity all create 0.0 87287 loop geom - -pair_style zero 1.0 -pair_coeff * * - -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.00025 - -fix 1 all nve -fix 2 all latte NULL -fix_modify 2 energy yes - -thermo_style custom step temp pe etotal press - -# dynamics - -thermo 10 -run 10 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 7 7 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes -Step Temp PotEng TotEng Press - 0 0 -104.95596 -104.95596 48235.442 - 10 336.53107 -105.96027 -104.95977 97996.851 -Loop time of 0.912921 on 1 procs for 10 steps with 24 atoms - -Performance: 0.237 ns/day, 101.436 hours/ns, 10.954 timesteps/s -6614.5% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.00 -Bond | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.04 -Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 -Modify | 0.91199 | 0.91199 | 0.91199 | 0.0 | 99.90 -Other | | 0.0003812 | | | 0.04 - -Nlocal: 24 ave 24 max 24 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 71 ave 71 max 71 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 37 ave 37 max 37 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 37 -Ave neighs/atom = 1.54167 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - -# Clear up previus calculation - -clear - -# simple CH4 molecule with LATTE - -units metal -atom_style full -atom_modify sort 0 0.0 # turn off sorting of the coordinates - -read_data data.ch4 - triclinic box = (0 0 0) to (19.523 12.758 11.692) with tilt (0 0 0) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 5 atoms - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - -# initialize system - -velocity all create 0.0 87287 loop geom - -pair_style zero 1.0 -pair_coeff * * - -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.00025 - -fix 1 all nve - -fix 2 all latte NULL -fix_modify 2 energy yes - -thermo_style custom step temp pe etotal press - -# dynamics - -thermo 10 -run 10 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 20 13 12 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/newton/tri - stencil: half/bin/3d/newton/tri - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.651 | 5.651 | 5.651 Mbytes -Step Temp PotEng TotEng Press - 0 0 -23.980353 -23.980353 348.02716 - 10 19.123149 -23.990297 -23.98041 18.774332 -Loop time of 0.0415399 on 1 procs for 10 steps with 5 atoms - -Performance: 5.200 ns/day, 4.616 hours/ns, 240.732 timesteps/s -6674.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.01 -Bond | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.02 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.04 -Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 -Modify | 0.041394 | 0.041394 | 0.041394 | 0.0 | 99.65 -Other | | 9.322e-05 | | | 0.22 - -Nlocal: 5 ave 5 max 5 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7 ave 7 max 7 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 10 ave 10 max 10 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 10 -Ave neighs/atom = 2 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - -Total wall time: 0:00:01 diff --git a/examples/mc/log.23Mar23.gcmc.lj.g++.1 b/examples/mc/log.23Mar23.gcmc.lj.g++.1 new file mode 100644 index 0000000000..a934180536 --- /dev/null +++ b/examples/mc/log.23Mar23.gcmc.lj.g++.1 @@ -0,0 +1,144 @@ +LAMMPS (8 Feb 2023) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# GCMC for LJ simple fluid, no dynamics +# T = 2.0 +# rho ~ 0.5 +# p ~ 1.5 +# mu_ex ~ 0.0 +# comparable to Frenkel and Smit GCMC Case Study, Figure 5.8 + +# variables modifiable using -var command line switch + +variable mu index -1.25 +variable temp index 2.0 +variable disp index 1.0 +variable lbox index 5.0 + +# global model settings + +units lj +atom_style atomic +pair_style lj/cut 3.0 +pair_modify tail no # turn of to avoid triggering full_energy + +# box + +region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} +region box block 0 5.0 0 ${lbox} 0 ${lbox} +region box block 0 5.0 0 5.0 0 ${lbox} +region box block 0 5.0 0 5.0 0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (5 5 5) + 1 by 1 by 1 MPI processor grid + +# lj parameters + +pair_coeff * * 1.0 1.0 +mass * 1.0 + +# we recommend setting up a dedicated group for gcmc + +group gcmcgroup type 1 +0 atoms in group gcmcgroup + +# gcmc + +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 ${mu} ${disp} +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 ${disp} +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 1.0 + +# atom count + +variable type1 atom "type==1" +group type1 dynamic gcmcgroup var type1 +dynamic group type1 defined +variable n1 equal count(type1) + +# averaging + +variable rho equal density +variable p equal press +variable nugget equal 1.0e-8 +variable lambda equal 1.0 +variable muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget}) +variable muex equal -1.25-${temp}*ln(density*${lambda}+${nugget}) +variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget}) +variable muex equal -1.25-2.0*ln(density*1+${nugget}) +variable muex equal -1.25-2.0*ln(density*1+1e-08) +fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat +variable rhoav equal f_ave[1] +variable pav equal f_ave[2] +variable muexav equal f_ave[3] +variable n1av equal f_ave[4] + +# output + +variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget}) +variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+1e-08) +variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget}) +variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08) +variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) +variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08) +compute_modify thermo_temp dynamic yes +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av +thermo 1000 + +# run + +run 10000 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 0.4341 | 0.4341 | 0.4341 Mbytes + Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av + 0 0 0 0 -0 0 0 0 0 0 0 0 0 0 + 1000 2.0603874 2.9024736 -3.2576986 3.0482443 0.584 73 0.069266074 0.066959582 0.11158434 0.53624 1.3978532 0.0014407586 67.03 + 2000 2.1586837 1.5581387 -2.8420766 3.1857993 0.496 62 0.068487803 0.067570935 0.1126652 0.53128 1.3713694 0.020274019 66.41 + 3000 2.4664064 0.65471138 -3.3428236 3.6435549 0.528 66 0.068182273 0.067547792 0.11226502 0.53472 1.3892234 0.0070204504 66.84 + 4000 1.8880496 1.4802782 -2.7846019 2.785647 0.488 61 0.068250075 0.067843541 0.11299989 0.52744 1.299496 0.033918563 65.93 + 5000 2.0578649 1.3204331 -3.5571862 3.0433213 0.568 71 0.067858571 0.067732262 0.11271981 0.5364 1.4237505 0.00065741209 67.05 + 6000 2.3627973 0.97064566 -3.1107668 3.4879388 0.504 63 0.067846204 0.06757018 0.11272207 0.5332 1.3945131 0.014216594 66.65 + 7000 1.6629817 0.98138972 -2.7780297 2.4514644 0.464 58 0.067451389 0.067269791 0.11263692 0.53688 1.4207486 -0.0012887793 67.11 + 8000 2.2135488 2.0878792 -3.0471089 3.2707661 0.536 67 0.067926473 0.067738312 0.1135594 0.52736 1.4348314 0.034380623 65.92 + 9000 1.8904287 0.52639383 -3.3548657 2.7920177 0.52 65 0.06818197 0.068003094 0.11356319 0.53072 1.4528143 0.021683615 66.34 + 10000 2.2353281 0.73275312 -3.2197702 3.3006016 0.512 64 0.068465059 0.068208485 0.11414748 0.52712 1.4143492 0.03497858 65.89 +Loop time of 12.3703 on 1 procs for 10000 steps with 64 atoms + +Performance: 349224.803 tau/day, 808.391 timesteps/s, 51.737 katom-step/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.28 | 0.28 | 0.28 | 0.0 | 2.26 +Neigh | 0.76133 | 0.76133 | 0.76133 | 0.0 | 6.15 +Comm | 0.073181 | 0.073181 | 0.073181 | 0.0 | 0.59 +Output | 0.00031081 | 0.00031081 | 0.00031081 | 0.0 | 0.00 +Modify | 11.24 | 11.24 | 11.24 | 0.0 | 90.87 +Other | | 0.01498 | | | 0.12 + +Nlocal: 64 ave 64 max 64 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 714 ave 714 max 714 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2423 ave 2423 max 2423 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2423 +Ave neighs/atom = 37.859375 +Neighbor list builds = 10000 +Dangerous builds = 0 +Total wall time: 0:00:12 diff --git a/examples/mc/log.23Mar23.gcmc.lj.g++.4 b/examples/mc/log.23Mar23.gcmc.lj.g++.4 new file mode 100644 index 0000000000..0c4d76151f --- /dev/null +++ b/examples/mc/log.23Mar23.gcmc.lj.g++.4 @@ -0,0 +1,144 @@ +LAMMPS (8 Feb 2023) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# GCMC for LJ simple fluid, no dynamics +# T = 2.0 +# rho ~ 0.5 +# p ~ 1.5 +# mu_ex ~ 0.0 +# comparable to Frenkel and Smit GCMC Case Study, Figure 5.8 + +# variables modifiable using -var command line switch + +variable mu index -1.25 +variable temp index 2.0 +variable disp index 1.0 +variable lbox index 5.0 + +# global model settings + +units lj +atom_style atomic +pair_style lj/cut 3.0 +pair_modify tail no # turn of to avoid triggering full_energy + +# box + +region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} +region box block 0 5.0 0 ${lbox} 0 ${lbox} +region box block 0 5.0 0 5.0 0 ${lbox} +region box block 0 5.0 0 5.0 0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (5 5 5) + 1 by 2 by 2 MPI processor grid + +# lj parameters + +pair_coeff * * 1.0 1.0 +mass * 1.0 + +# we recommend setting up a dedicated group for gcmc + +group gcmcgroup type 1 +0 atoms in group gcmcgroup + +# gcmc + +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 ${mu} ${disp} +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 ${disp} +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 1.0 + +# atom count + +variable type1 atom "type==1" +group type1 dynamic gcmcgroup var type1 +dynamic group type1 defined +variable n1 equal count(type1) + +# averaging + +variable rho equal density +variable p equal press +variable nugget equal 1.0e-8 +variable lambda equal 1.0 +variable muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget}) +variable muex equal -1.25-${temp}*ln(density*${lambda}+${nugget}) +variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget}) +variable muex equal -1.25-2.0*ln(density*1+${nugget}) +variable muex equal -1.25-2.0*ln(density*1+1e-08) +fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat +variable rhoav equal f_ave[1] +variable pav equal f_ave[2] +variable muexav equal f_ave[3] +variable n1av equal f_ave[4] + +# output + +variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget}) +variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+1e-08) +variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget}) +variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08) +variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) +variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08) +compute_modify thermo_temp dynamic yes +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av +thermo 1000 + +# run + +run 10000 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 0.4492 | 0.4492 | 0.4492 Mbytes + Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av + 0 0 0 0 -0 0 0 0 0 0 0 0 0 0 + 1000 2.4378552 1.9014939 -3.23439 3.6030066 0.544 68 0.073050445 0.070796636 0.11934255 0.52552 1.3006333 0.04152087 65.69 + 2000 1.9339159 1.0360287 -3.5001391 2.8594327 0.56 70 0.069588893 0.068587488 0.11319584 0.542 1.4012888 -0.020696665 67.75 + 3000 1.8891807 2.2857708 -3.3755633 2.7954769 0.592 74 0.068329031 0.067640916 0.11187803 0.53536 1.3380926 0.0062359288 66.92 + 4000 2.0436517 1.7600211 -3.4067452 3.0229014 0.576 72 0.067464211 0.067003868 0.11060324 0.54144 1.4484907 -0.016246603 67.68 + 5000 2.1512268 1.0811095 -3.2418366 3.1786785 0.536 67 0.066830654 0.066717982 0.1094094 0.54368 1.4962073 -0.025791643 67.96 + 6000 2.128931 1.5444487 -3.1904474 3.1450116 0.528 66 0.067479197 0.067193531 0.1104464 0.53112 1.4247377 0.019908014 66.39 + 7000 1.8194311 0.72981963 -3.6601329 2.6912418 0.576 72 0.068131849 0.067910074 0.11182024 0.51968 1.4517098 0.063444774 64.96 + 8000 1.947817 0.74570466 -3.0935809 2.8753489 0.504 63 0.068034071 0.067855883 0.11217045 0.53304 1.4924302 0.012298733 66.63 + 9000 1.8942389 1.3367401 -2.8925016 2.7962574 0.504 63 0.068117479 0.067943081 0.11236152 0.536 1.4091106 0.0011494886 67 + 10000 2.2092799 0.95517153 -2.9117781 3.2586879 0.48 60 0.068264792 0.068016591 0.11310789 0.52272 1.4774174 0.051284873 65.34 +Loop time of 14.6475 on 4 procs for 10000 steps with 60 atoms + +Performance: 294930.892 tau/day, 682.710 timesteps/s, 40.963 katom-step/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.079336 | 0.086188 | 0.093829 | 2.2 | 0.59 +Neigh | 0.25224 | 0.26194 | 0.26946 | 1.4 | 1.79 +Comm | 0.31594 | 0.33181 | 0.34839 | 2.4 | 2.27 +Output | 0.00039633 | 0.00063799 | 0.00071881 | 0.0 | 0.00 +Modify | 13.956 | 13.957 | 13.958 | 0.0 | 95.29 +Other | | 0.01003 | | | 0.07 + +Nlocal: 15 ave 16 max 14 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 437 ave 446 max 431 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 529 ave 595 max 437 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 2116 +Ave neighs/atom = 35.266667 +Neighbor list builds = 10000 +Dangerous builds = 0 +Total wall time: 0:00:14 diff --git a/examples/mc/log.27Nov18.gcmc.lj.g++.1 b/examples/mc/log.27Nov18.gcmc.lj.g++.1 deleted file mode 100644 index 1a6651fd4e..0000000000 --- a/examples/mc/log.27Nov18.gcmc.lj.g++.1 +++ /dev/null @@ -1,141 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# GCMC for LJ simple fluid, no dynamics -# T = 2.0 -# rho ~ 0.5 -# p ~ 1.5 -# mu_ex ~ 0.0 -# comparable to Frenkel and Smit GCMC Case Study, Figure 5.8 - -# variables modifiable using -var command line switch - -variable mu index -1.25 -variable temp index 2.0 -variable disp index 1.0 -variable lbox index 5.0 - -# global model settings - -units lj -atom_style atomic -pair_style lj/cut 3.0 -pair_modify tail no # turn of to avoid triggering full_energy - -# box - -region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} -region box block 0 5.0 0 ${lbox} 0 ${lbox} -region box block 0 5.0 0 5.0 0 ${lbox} -region box block 0 5.0 0 5.0 0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (5 5 5) - 1 by 1 by 1 MPI processor grid - -# lj parameters - -pair_coeff * * 1.0 1.0 -mass * 1.0 - -# we recommend setting up a dedicated group for gcmc - -group gcmcgroup type 1 -0 atoms in group gcmcgroup - -# gcmc - -fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} -fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 ${mu} ${disp} -fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 ${disp} -fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 1.0 - -# atom count - -variable type1 atom "type==1" -group type1 dynamic gcmcgroup var type1 -dynamic group type1 defined -variable n1 equal count(type1) - -# averaging - -variable rho equal density -variable p equal press -variable nugget equal 1.0e-8 -variable lambda equal 1.0 -variable muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget}) -variable muex equal -1.25-${temp}*ln(density*${lambda}+${nugget}) -variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget}) -variable muex equal -1.25-2.0*ln(density*1+${nugget}) -variable muex equal -1.25-2.0*ln(density*1+1e-08) -fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat -variable rhoav equal f_ave[1] -variable pav equal f_ave[2] -variable muexav equal f_ave[3] -variable n1av equal f_ave[4] - -# output - -variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget}) -variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+1e-08) -variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget}) -variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08) -variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) -variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08) -compute_modify thermo_temp dynamic yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av -thermo 1000 - -# run - -run 10000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.3 - ghost atom cutoff = 3.3 - binsize = 1.65, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 0.433 | 0.433 | 0.433 Mbytes -Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av - 0 0 0 0 -0 0 0 0 0 0 0 0 0 0 - 1000 2.0603874 2.9024736 -3.2576986 3.0482443 0.584 73 0.069266074 0.066959582 0.11158434 0.53624 1.3978532 0.0014407586 64.19 - 2000 2.1586837 1.5581387 -2.8420766 3.1857993 0.496 62 0.068487803 0.067570935 0.1126652 0.53128 1.3713694 0.020274019 63.41 - 3000 2.4664064 0.65471138 -3.3428236 3.6435549 0.528 66 0.068182273 0.067547792 0.11226502 0.53472 1.3892234 0.0070204504 63.68 - 4000 1.8880496 1.4802782 -2.7846019 2.785647 0.488 61 0.068250075 0.067843541 0.11299989 0.52744 1.299496 0.033918563 63.1 - 5000 2.0578649 1.3204331 -3.5571862 3.0433213 0.568 71 0.067858571 0.067732262 0.11271981 0.5364 1.4237505 0.00065741209 64 - 6000 2.3627973 0.97064566 -3.1107668 3.4879388 0.504 63 0.067846204 0.06757018 0.11272207 0.5332 1.3945131 0.014216594 63.7 - 7000 1.6629817 0.98138972 -2.7780297 2.4514644 0.464 58 0.067451389 0.067269791 0.11263692 0.53688 1.4207486 -0.0012887793 63.82 - 8000 2.2135488 2.0878792 -3.0471089 3.2707661 0.536 67 0.067926473 0.067738312 0.1135594 0.52736 1.4348314 0.034380623 62.43 - 9000 1.8904287 0.52639383 -3.3548657 2.7920177 0.52 65 0.06818197 0.068003094 0.11356319 0.53072 1.4528143 0.021683615 63.23 - 10000 2.2353281 0.73275312 -3.2197702 3.3006016 0.512 64 0.068465059 0.068208485 0.11414748 0.52712 1.4143492 0.03497858 62.44 -Loop time of 27.8547 on 1 procs for 10000 steps with 64 atoms - -Performance: 155090.656 tau/day, 359.006 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.43892 | 0.43892 | 0.43892 | 0.0 | 1.58 -Neigh | 1.278 | 1.278 | 1.278 | 0.0 | 4.59 -Comm | 0.24105 | 0.24105 | 0.24105 | 0.0 | 0.87 -Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 -Modify | 25.88 | 25.88 | 25.88 | 0.0 | 92.91 -Other | | 0.01693 | | | 0.06 - -Nlocal: 64 ave 64 max 64 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 714 ave 714 max 714 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2423 ave 2423 max 2423 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2423 -Ave neighs/atom = 37.8594 -Neighbor list builds = 10000 -Dangerous builds = 0 -Total wall time: 0:00:27 diff --git a/examples/mc/log.27Nov18.gcmc.lj.g++.4 b/examples/mc/log.27Nov18.gcmc.lj.g++.4 deleted file mode 100644 index 6e59f3d484..0000000000 --- a/examples/mc/log.27Nov18.gcmc.lj.g++.4 +++ /dev/null @@ -1,141 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# GCMC for LJ simple fluid, no dynamics -# T = 2.0 -# rho ~ 0.5 -# p ~ 1.5 -# mu_ex ~ 0.0 -# comparable to Frenkel and Smit GCMC Case Study, Figure 5.8 - -# variables modifiable using -var command line switch - -variable mu index -1.25 -variable temp index 2.0 -variable disp index 1.0 -variable lbox index 5.0 - -# global model settings - -units lj -atom_style atomic -pair_style lj/cut 3.0 -pair_modify tail no # turn of to avoid triggering full_energy - -# box - -region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} -region box block 0 5.0 0 ${lbox} 0 ${lbox} -region box block 0 5.0 0 5.0 0 ${lbox} -region box block 0 5.0 0 5.0 0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (5 5 5) - 1 by 2 by 2 MPI processor grid - -# lj parameters - -pair_coeff * * 1.0 1.0 -mass * 1.0 - -# we recommend setting up a dedicated group for gcmc - -group gcmcgroup type 1 -0 atoms in group gcmcgroup - -# gcmc - -fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} -fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 ${mu} ${disp} -fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 ${disp} -fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 1.0 - -# atom count - -variable type1 atom "type==1" -group type1 dynamic gcmcgroup var type1 -dynamic group type1 defined -variable n1 equal count(type1) - -# averaging - -variable rho equal density -variable p equal press -variable nugget equal 1.0e-8 -variable lambda equal 1.0 -variable muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget}) -variable muex equal -1.25-${temp}*ln(density*${lambda}+${nugget}) -variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget}) -variable muex equal -1.25-2.0*ln(density*1+${nugget}) -variable muex equal -1.25-2.0*ln(density*1+1e-08) -fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat -variable rhoav equal f_ave[1] -variable pav equal f_ave[2] -variable muexav equal f_ave[3] -variable n1av equal f_ave[4] - -# output - -variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget}) -variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+1e-08) -variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget}) -variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08) -variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) -variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08) -compute_modify thermo_temp dynamic yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av -thermo 1000 - -# run - -run 10000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.3 - ghost atom cutoff = 3.3 - binsize = 1.65, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 0.4477 | 0.4477 | 0.4477 Mbytes -Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av - 0 0 0 0 -0 0 0 0 0 0 0 0 0 0 - 1000 2.4378552 1.9014939 -3.23439 3.6030066 0.544 68 0.073050445 0.070796636 0.11934255 0.52552 1.3006333 0.04152087 62.56 - 2000 1.9339159 1.0360287 -3.5001391 2.8594327 0.56 70 0.069588893 0.068587488 0.11319584 0.542 1.4012888 -0.020696665 64.56 - 3000 1.8891807 2.2857708 -3.3755633 2.7954769 0.592 74 0.068329031 0.067640916 0.11187803 0.53536 1.3380926 0.0062359288 64.21 - 4000 2.0436517 1.7600211 -3.4067452 3.0229014 0.576 72 0.067464211 0.067003868 0.11060324 0.54144 1.4484907 -0.016246603 64.75 - 5000 2.1512268 1.0811095 -3.2418366 3.1786785 0.536 67 0.066830654 0.066717982 0.1094094 0.54368 1.4962073 -0.025791643 65.04 - 6000 2.128931 1.5444487 -3.1904474 3.1450116 0.528 66 0.067479197 0.067193531 0.1104464 0.53112 1.4247377 0.019908014 63.01 - 7000 1.8194311 0.72981963 -3.6601329 2.6912418 0.576 72 0.068131849 0.067910074 0.11182024 0.51968 1.4517098 0.063444774 61.72 - 8000 1.947817 0.74570466 -3.0935809 2.8753489 0.504 63 0.068034071 0.067855883 0.11217045 0.53304 1.4924302 0.012298733 63.45 - 9000 1.8942389 1.3367401 -2.8925016 2.7962574 0.504 63 0.068117479 0.067943081 0.11236152 0.536 1.4091106 0.0011494886 63.73 - 10000 2.2092799 0.95517153 -2.9117781 3.2586879 0.48 60 0.068264792 0.068016591 0.11310789 0.52272 1.4774174 0.051284873 62.04 -Loop time of 26.0069 on 4 procs for 10000 steps with 60 atoms - -Performance: 166109.741 tau/day, 384.513 timesteps/s -95.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.10309 | 0.115 | 0.1225 | 2.2 | 0.44 -Neigh | 0.3907 | 0.40447 | 0.41957 | 1.7 | 1.56 -Comm | 0.44236 | 0.46678 | 0.49472 | 2.8 | 1.79 -Output | 0.0011411 | 0.0062903 | 0.0080109 | 3.7 | 0.02 -Modify | 25 | 25.002 | 25.005 | 0.0 | 96.14 -Other | | 0.01231 | | | 0.05 - -Nlocal: 15 ave 16 max 14 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 437 ave 446 max 431 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Neighs: 529 ave 595 max 437 min -Histogram: 1 0 0 0 1 0 0 0 0 2 - -Total # of neighbors = 2116 -Ave neighs/atom = 35.2667 -Neighbor list builds = 10000 -Dangerous builds = 0 -Total wall time: 0:00:26 diff --git a/examples/mdi/README b/examples/mdi/README index 4669b2febd..3a242707f9 100644 --- a/examples/mdi/README +++ b/examples/mdi/README @@ -3,7 +3,7 @@ MolSSI MDI library for coupling codes together and communicating between them with MDI messages. There are more examples of using LAMMPS with quantum codes via MDI in -the examples/QM directory. +the examples/QUANTUM directory. Within the MDI context, one code is the driver and another code is the engine. The 2 codes can be written in any language; C++ (LAMMPS) and @@ -21,14 +21,14 @@ processors. LAMMPS supports operating in all these MDI modes. It can be an engine operating either as a stand-alone code or as a plugin. It can also be a driver and couple to an engine that is either a stand-alone code or -a plugin. +a plugin. Examples for all these use cases, using LAMMPS as a driver and as an engine are in this directory. The Run.sh file shows how run in all the modes. Type "sh Run.sh" to try them all out. -Examples for using LAMMPS as a driver with the tight-binding code -LATTE are in the examples/QM/LATTE sub-directory. See its README file +Examples for using LAMMPS as a driver with the tight-binding code LATTE +are in the examples/QUANTUM/LATTE sub-directory. See its README file for more info. ------------------------------------------------- @@ -67,15 +67,14 @@ static library, while Python requires a shared library. Instead you can install MDI in your Python via conda: -% conda install -c conda-forge pymdi=1.4.1 +% conda install -c conda-forge pymdi=1.4.16 or via pip: -% pip install pymdi==1.4.1 +% pip install 'pymdi>=1.4.14' It is likely fine to leave off the version number, to get the latest -MDI version. But to be safe, 1.4.1 is the version LAMMPS is currently -using. +MDI version. 1.4.16 is the version LAMMPS is currently using. ------------------------------------------------- diff --git a/examples/mdi/Run.sh b/examples/mdi/Run.sh index 3b70a8bf79..1bc2b5dfef 100644 --- a/examples/mdi/Run.sh +++ b/examples/mdi/Run.sh @@ -1,5 +1,10 @@ # Run all the examples +LAMMPS=lmp_mpi +#LAMMPS=${HOME}/compile/lammps/build-test/lmp +BINPATH=${HOME}/compile/lammps/git/src +#BINPATH=${HOME}/compile/lammps/build-test + # ------------------------------------------------- # ------------------------------------------------- @@ -9,48 +14,48 @@ # Run without MDI -lmp_mpi -log log.aimd.alone.1 < in.aimd.alone +${LAMMPS} -log log.aimd.alone.1 -in in.aimd.alone # --- # Run with TCP: 1 proc each -lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp.1 -in in.aimd.driver & +${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp.1 -in in.aimd.driver & -lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp.1 -in in.aimd.engine +${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp.1 -in in.aimd.engine # --- # Run with TCP: 3 procs + 4 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp.3 -in in.aimd.driver & +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp.3 -in in.aimd.driver & -mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp.4 -in in.aimd.engine +mpirun -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp.4 -in in.aimd.engine # --- # Run with MPI: 1 proc each -mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.1 -in in.aimd.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi.1 -in in.aimd.engine +mpirun -np 1 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.1 -in in.aimd.driver : -np 1 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi.1 -in in.aimd.engine # --- # Run with MPI: 3 procs + 4 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.3 -in in.aimd.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi.4 -in in.aimd.engine +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.3 -in in.aimd.driver : -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi.4 -in in.aimd.engine # --- # Run in plugin mode: 1 proc -lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin.1 -in in.aimd.driver.plugin +${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.aimd.driver.plugin.1 -in in.aimd.driver.plugin mv log.aimd.engine.plugin log.aimd.engine.plugin.1 # --- # Run in plugin mode: 3 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin.3 -in in.aimd.driver.plugin +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.aimd.driver.plugin.3 -in in.aimd.driver.plugin mv log.aimd.engine.plugin log.aimd.engine.plugin.3 # ------------------------------------------------- @@ -62,46 +67,46 @@ mv log.aimd.engine.plugin log.aimd.engine.plugin.3 # Run without MDI -lmp_mpi -log log.snapshot.alone.1 < in.snapshot.alone +${LAMMPS} -log log.snapshot.alone.1 -in in.snapshot.alone mv dump.snapshot.alone dump.snapshot.alone.1 # --- # Run with TCP: 1 proc each -lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.1 -in in.snapshot.driver & +${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.1 -in in.snapshot.driver & -lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.1 -in in.snapshot.engine +${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.1 -in in.snapshot.engine mv dump.snapshot.driver dump.snapshot.driver.tcp.1 # --- # Run with TCP: 3 procs + 4 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.3 -in in.snapshot.driver & +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.3 -in in.snapshot.driver & -mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.4 -in in.snapshot.engine +mpirun -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.4 -in in.snapshot.engine mv dump.snapshot.driver dump.snapshot.driver.tcp.4 # --- # Run with MPI: 1 proc each -mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.1 -in in.snapshot.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.1 -in in.snapshot.engine +mpirun -np 1 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.1 -in in.snapshot.driver : -np 1 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.1 -in in.snapshot.engine mv dump.snapshot.driver dump.snapshot.driver.mpi.1 # --- # Run with MPI: 3 procs + 4 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.3 -in in.snapshot.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.3 -in in.snapshot.engine +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.3 -in in.snapshot.driver : -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.3 -in in.snapshot.engine mv dump.snapshot.driver dump.snapshot.driver.mpi.4 # --- # Run in plugin mode: 1 proc -lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin.1 -in in.snapshot.driver.plugin +${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.snapshot.driver.plugin.1 -in in.snapshot.driver.plugin mv log.snapshot.engine.plugin log.snapshot.engine.plugin.1 mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.1 @@ -109,7 +114,7 @@ mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.1 # Run in plugin mode: 3 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin.3 -in in.snapshot.driver.plugin +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.snapshot.driver.plugin.3 -in in.snapshot.driver.plugin mv log.snapshot.engine.plugin log.snapshot.engine.plugin.3 mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.3 @@ -122,46 +127,46 @@ mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.3 # Run without MDI -lmp_mpi -log log.series.alone.1 < in.series.alone +${LAMMPS} -log log.series.alone.1 -in in.series.alone mv dump.series.alone dump.series.alone.1 # --- # Run with TCP: 1 proc each -lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.1 -in in.series.driver & +${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.1 -in in.series.driver & -lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.1 -in in.series.engine +${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.1 -in in.series.engine mv dump.series.driver dump.series.driver.tcp.1 # --- # Run with TCP: 3 procs + 4 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.3 -in in.series.driver & +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.3 -in in.series.driver & -mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.4 -in in.series.engine +mpirun -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.4 -in in.series.engine mv dump.series.driver dump.series.driver.tcp.4 # --- # Run with MPI: 1 proc each -mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.1 -in in.series.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.1 -in in.series.engine +mpirun -np 1 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.1 -in in.series.driver : -np 1 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.1 -in in.series.engine mv dump.series.driver dump.series.driver.mpi.1 # --- # Run with MPI: 3 procs + 4 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.3 -in in.series.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.4 -in in.series.engine +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.3 -in in.series.driver : -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.4 -in in.series.engine mv dump.series.driver dump.series.driver.mpi.4 # --- # Run in plugin mode: 1 proc -lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin.1 -in in.series.driver.plugin +${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.series.driver.plugin.1 -in in.series.driver.plugin mv log.series.engine.plugin log.series.engine.plugin.1 mv dump.series.driver.plugin dump.series.driver.plugin.1 @@ -169,7 +174,7 @@ mv dump.series.driver.plugin dump.series.driver.plugin.1 # Run in plugin mode: 3 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin.3 -in in.series.driver.plugin +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.series.driver.plugin.3 -in in.series.driver.plugin mv log.series.engine.plugin log.series.engine.plugin.3 mv dump.series.driver.plugin dump.series.driver.plugin.3 @@ -184,7 +189,7 @@ mv dump.series.driver.plugin dump.series.driver.plugin.3 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021" & -lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence.engine.tcp.1 -in in.sequence.python +${LAMMPS} -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence.engine.tcp.1 -in in.sequence.python # --- @@ -192,31 +197,31 @@ lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021" & -mpirun -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence.engine.tcp.4 -in in.sequence.python +mpirun -np 4 ${LAMMPS} -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence.engine.tcp.4 -in in.sequence.python # --- # Run with MPI: 1 proc each -mpirun -np 1 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence.engine.mpi.1 -in in.sequence.python +mpirun -np 1 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 1 ${LAMMPS} -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence.engine.mpi.1 -in in.sequence.python # --- # Run with MPI: 2 procs + 4 procs -mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method MPI" -log log.sequence.engine.mpi.4 -in in.sequence.python +mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 4 ${LAMMPS} -mdi "-role ENGINE -name LMP -method MPI" -log log.sequence.engine.mpi.4 -in in.sequence.python # --- # Run in plugin mode: 1 proc -python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence.engine.plugin.1 -in in.sequence".python +python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path ${BINPATH}" -plugin_args "-log log.sequence.engine.plugin.1 -in in.sequence".python # --- # Run in plugin mode: 3 procs -mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence.engine.plugin.3 -in in.sequence".python +mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path ${BINPATH}" -plugin_args "-log log.sequence.engine.plugin.3 -in in.sequence".python # ------------------------------------------------- # ------------------------------------------------- @@ -229,9 +234,9 @@ mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method TCP -port 8021" > log.aimdpy.driver.tcp.1 & -lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.1 -in in.aimdpy.mm & +${LAMMPS} -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.1 -in in.aimdpy.mm & -lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.1 -in in.aimdpy.qm +${LAMMPS} -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.1 -in in.aimdpy.qm # --- @@ -239,18 +244,18 @@ lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method TCP -port 8021" > log.aimdpy.driver.tcp.2 & -mpirun -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.2 -in in.aimdpy.mm & +mpirun -np 2 ${LAMMPS} -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.2 -in in.aimdpy.mm & -mpirun -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.3 -in in.aimdpy.qm +mpirun -np 3 ${LAMMPS} -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.3 -in in.aimdpy.qm # --- # Run with MPI: 1 proc each -mpirun -np 1 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimdpy.mm.mpi.1 -in in.aimdpy.mm : -np 1 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimdpy.qm.mpi.1 -in in.aimdpy.qm > log.aimdpy.driver.mpi.1 +mpirun -np 1 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method MPI" : -np 1 ${LAMMPS} -mdi "-role ENGINE -name MM -method MPI" -log log.aimdpy.mm.mpi.1 -in in.aimdpy.mm : -np 1 ${LAMMPS} -mdi "-role ENGINE -name QM -method MPI" -log log.aimdpy.qm.mpi.1 -in in.aimdpy.qm > log.aimdpy.driver.mpi.1 # --- # Run with MPI: 2 procs + 2 procs + 3 procs -mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method MPI" : -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimdpy.mm.mpi.2 -in in.aimdpy.mm : -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimdpy.qm.mpi.3 -in in.aimdpy.qm > log.aimdpy.driver.mpi.2 +mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method MPI" : -np 2 ${LAMMPS} -mdi "-role ENGINE -name MM -method MPI" -log log.aimdpy.mm.mpi.2 -in in.aimdpy.mm : -np 3 ${LAMMPS} -mdi "-role ENGINE -name QM -method MPI" -log log.aimdpy.qm.mpi.3 -in in.aimdpy.qm > log.aimdpy.driver.mpi.2 diff --git a/examples/mdi/in.aimd.alone b/examples/mdi/in.aimd.alone index 9332730af4..1297cdb986 100644 --- a/examples/mdi/in.aimd.alone +++ b/examples/mdi/in.aimd.alone @@ -1,28 +1,28 @@ # 3d Lennard-Jones melt - MDI driver script -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create 1.44 87287 loop geom +velocity all create 1.44 87287 loop geom -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes # NVE -fix 1 all nve +fix 1 all nve # NPT #fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 diff --git a/examples/mdi/in.aimd.driver b/examples/mdi/in.aimd.driver index 652048b6c4..520242d548 100644 --- a/examples/mdi/in.aimd.driver +++ b/examples/mdi/in.aimd.driver @@ -1,25 +1,26 @@ # 3d Lennard-Jones melt - MDI driver script -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 -units lj -atom_style atomic +units lj +atom_style atomic +atom_modify map array -lattice fcc 0.8442 -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create 1.44 87287 loop geom +velocity all create 1.44 87287 loop geom -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes # NVE -fix 1 all nve +fix 1 all nve # NPT #fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 diff --git a/examples/mdi/in.aimd.driver.plugin b/examples/mdi/in.aimd.driver.plugin index a021f12b07..a59afa5d5b 100644 --- a/examples/mdi/in.aimd.driver.plugin +++ b/examples/mdi/in.aimd.driver.plugin @@ -1,25 +1,26 @@ # 3d Lennard-Jones melt - MDI driver script -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 -units lj -atom_style atomic +units lj +atom_style atomic +atom_modify map array -lattice fcc 0.8442 -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create 1.44 87287 loop geom +velocity all create 1.44 87287 loop geom -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes # NVE -fix 1 all nve +fix 1 all nve # NPT #fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 diff --git a/examples/mdi/in.aimd.engine b/examples/mdi/in.aimd.engine index a64d166a24..c70d379111 100644 --- a/examples/mdi/in.aimd.engine +++ b/examples/mdi/in.aimd.engine @@ -1,18 +1,18 @@ # 3d Lennard-Jones melt - MDI engine script -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 1.0 -region box block 0 1 0 1 0 1 -create_box 1 box -mass 1 1.0 +lattice fcc 1.0 +region box block 0 1 0 1 0 1 +create_box 1 box +mass 1 1.0 -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes thermo_style custom step temp pe etotal press vol thermo 1 diff --git a/examples/mdi/in.aimdpy.mm b/examples/mdi/in.aimdpy.mm index 7b2dbbf549..3ba1255c50 100644 --- a/examples/mdi/in.aimdpy.mm +++ b/examples/mdi/in.aimdpy.mm @@ -1,23 +1,23 @@ # 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create 1.44 87287 loop geom +velocity all create 1.44 87287 loop geom -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes -fix 1 all nve +fix 1 all nve mdi engine diff --git a/examples/mdi/in.aimdpy.qm b/examples/mdi/in.aimdpy.qm index c05d9f3f59..1721df5b70 100644 --- a/examples/mdi/in.aimdpy.qm +++ b/examples/mdi/in.aimdpy.qm @@ -1,22 +1,22 @@ # 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes mdi engine diff --git a/examples/mdi/in.sequence.python b/examples/mdi/in.sequence.python index 6f28922a66..84c5df9fa8 100644 --- a/examples/mdi/in.sequence.python +++ b/examples/mdi/in.sequence.python @@ -1,18 +1,18 @@ # MDI engine script to process a series of evaulate, run, minimize commands -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 1 0 1 0 1 -create_box 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 1 0 1 0 1 +create_box 1 box +mass 1 1.0 -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes fix 1 all nve diff --git a/examples/mdi/in.series.alone b/examples/mdi/in.series.alone index 2e17468507..2bef42f916 100644 --- a/examples/mdi/in.series.alone +++ b/examples/mdi/in.series.alone @@ -1,25 +1,25 @@ # 3d Lennard-Jones melt - MDI driver script -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 variable rho index 0.7 0.8 0.9 label LOOP - units lj - atom_style atomic + units lj + atom_style atomic read_data data.series.${rho} displace_atoms all random 0.1 0.1 0.1 48294 - pair_style lj/cut 2.5 - pair_coeff 1 1 1.0 1.0 2.5 + pair_style lj/cut 2.5 + pair_coeff 1 1 1.0 1.0 2.5 - neighbor 0.3 bin - neigh_modify delay 0 every 1 check yes + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes compute 1 all pressure NULL virial diff --git a/examples/mdi/in.series.driver b/examples/mdi/in.series.driver index 267df465fc..c6aa40ab03 100644 --- a/examples/mdi/in.series.driver +++ b/examples/mdi/in.series.driver @@ -1,8 +1,8 @@ # 3d Lennard-Jones melt - MDI driver script -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 variable rho index 0.7 0.8 0.9 @@ -10,15 +10,16 @@ mdi connect label LOOP - units lj - atom_style atomic + units lj + atom_style atomic + atom_modify map array read_data data.series.${rho} displace_atoms all random 0.1 0.1 0.1 48294 - neighbor 0.3 bin - neigh_modify delay 0 every 1 check yes + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes fix 1 all mdi/qm add no virial yes connect no variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 diff --git a/examples/mdi/in.series.driver.plugin b/examples/mdi/in.series.driver.plugin index f1189940b4..bad4fe4684 100644 --- a/examples/mdi/in.series.driver.plugin +++ b/examples/mdi/in.series.driver.plugin @@ -1,22 +1,23 @@ # 3d Lennard-Jones melt - MDI driver script -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 variable rho index 0.7 0.8 0.9 label LOOP - units lj - atom_style atomic + units lj + atom_style atomic + atom_modify map array read_data data.series.${rho} displace_atoms all random 0.1 0.1 0.1 48294 - neighbor 0.3 bin - neigh_modify delay 0 every 1 check yes + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes fix 1 all mdi/qm add no virial yes variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 diff --git a/examples/mdi/in.series.engine b/examples/mdi/in.series.engine index f3293e048d..a2253bce37 100644 --- a/examples/mdi/in.series.engine +++ b/examples/mdi/in.series.engine @@ -1,17 +1,17 @@ # 3d Lennard-Jones melt - MDI engine script -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 1.0 -region box block 0 1 0 1 0 1 -create_box 1 box -mass 1 1.0 +lattice fcc 1.0 +region box block 0 1 0 1 0 1 +create_box 1 box +mass 1 1.0 -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes mdi engine diff --git a/examples/mdi/in.snapshot.alone b/examples/mdi/in.snapshot.alone index 7633dcaae3..aeb93927a8 100644 --- a/examples/mdi/in.snapshot.alone +++ b/examples/mdi/in.snapshot.alone @@ -1,19 +1,19 @@ # 3d Lennard-Jones melt - MDI driver script -units lj -atom_style atomic +units lj +atom_style atomic read_data data.snapshot -velocity all create 1.44 87287 loop geom +velocity all create 1.44 87287 loop geom -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes -fix 1 all nve +fix 1 all nve compute 1 all pressure NULL virial diff --git a/examples/mdi/in.snapshot.driver b/examples/mdi/in.snapshot.driver index 78205efb0f..d791900243 100644 --- a/examples/mdi/in.snapshot.driver +++ b/examples/mdi/in.snapshot.driver @@ -1,19 +1,20 @@ # 3d Lennard-Jones melt - MDI driver script -units lj -atom_style atomic +units lj +atom_style atomic +atom_modify map array read_data data.snapshot -velocity all create 1.44 87287 loop geom +velocity all create 1.44 87287 loop geom -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes -fix 1 all nve +fix 1 all nve fix 2 all mdi/qm add no every 100 virial yes diff --git a/examples/mdi/in.snapshot.driver.plugin b/examples/mdi/in.snapshot.driver.plugin index 37f0fba2f9..f02143ad5c 100644 --- a/examples/mdi/in.snapshot.driver.plugin +++ b/examples/mdi/in.snapshot.driver.plugin @@ -1,23 +1,24 @@ # 3d Lennard-Jones melt - MDI driver script -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 -units lj -atom_style atomic +units lj +atom_style atomic +atom_modify map array read_data data.snapshot -velocity all create 1.44 87287 loop geom +velocity all create 1.44 87287 loop geom -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes -fix 1 all nve +fix 1 all nve fix 2 all mdi/qm add no every 100 virial yes diff --git a/examples/mdi/in.snapshot.engine b/examples/mdi/in.snapshot.engine index f3293e048d..a2253bce37 100644 --- a/examples/mdi/in.snapshot.engine +++ b/examples/mdi/in.snapshot.engine @@ -1,17 +1,17 @@ # 3d Lennard-Jones melt - MDI engine script -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 1.0 -region box block 0 1 0 1 0 1 -create_box 1 box -mass 1 1.0 +lattice fcc 1.0 +region box block 0 1 0 1 0 1 +create_box 1 box +mass 1 1.0 -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes mdi engine diff --git a/examples/mliap/mliap_numpy_Ta06A.py b/examples/mliap/mliap_numpy_Ta06A.py index 25c928cd89..180d221d35 100644 --- a/examples/mliap/mliap_numpy_Ta06A.py +++ b/examples/mliap/mliap_numpy_Ta06A.py @@ -85,8 +85,7 @@ class LinearModel(): def __call__(self,elems,bispectrum,beta,energy): energy[:] = bispectrum @ self.weights + self.bias beta[:] = self.weights - - + mymodel = LinearModel("Ta06A.mliap.model") import lammps @@ -98,4 +97,5 @@ lammps.mliap.activate_mliappy(lmp) lmp.commands_string(before_loading) lammps.mliap.load_model(mymodel) lmp.commands_string(after_loading) - +lmp.close() +lmp.finalize() diff --git a/examples/mliap/mliap_pytorch_Ta06A.py b/examples/mliap/mliap_pytorch_Ta06A.py index c4387e21a3..7c8949d8d6 100644 --- a/examples/mliap/mliap_pytorch_Ta06A.py +++ b/examples/mliap/mliap_pytorch_Ta06A.py @@ -94,11 +94,17 @@ lmp.commands_string(before_loading) # Define the model however you like. In this example # we load it from disk: +import os import torch -model = torch.load('Ta06A.mliap.pytorch.model.pt') +torch_model = 'Ta06A.mliap.pytorch.model.pt' +if not os.path.exists(torch_model): + raise FileNotFoundError(f"Generate {torch_model} with convert_mliap_Ta06A.py") +model = torch.load(torch_model) # Connect the PyTorch model to the mliap pair style. lammps.mliap.load_model(model) - + # run the simulation with the mliap pair style lmp.commands_string(after_loading) +lmp.close() +lmp.finalize() diff --git a/examples/mliap/mliap_pytorch_Ta06A_kokkos.py b/examples/mliap/mliap_pytorch_Ta06A_kokkos.py index da0d3fcaff..8afa3f0df3 100644 --- a/examples/mliap/mliap_pytorch_Ta06A_kokkos.py +++ b/examples/mliap/mliap_pytorch_Ta06A_kokkos.py @@ -94,11 +94,17 @@ lmp.commands_string(before_loading) # Define the model however you like. In this example # we load it from disk: +import os import torch -model = torch.load('Ta06A.mliap.pytorch.model.pt') +torch_model = 'Ta06A.mliap.pytorch.model.pt' +if not os.path.exists(torch_model): + raise FileNotFoundError(f"Generate {torch_model} with convert_mliap_Ta06A.py") +model = torch.load(torch_model) # Connect the PyTorch model to the mliap pair style. lammps.mliap.load_model_kokkos(model) - + # run the simulation with the mliap pair style lmp.commands_string(after_loading) +lmp.close() +lmp.finalize() diff --git a/examples/mliap/mliap_unified_lj_Ar.py b/examples/mliap/mliap_unified_lj_Ar.py index 2b404bd98e..d48bdd385a 100644 --- a/examples/mliap/mliap_unified_lj_Ar.py +++ b/examples/mliap/mliap_unified_lj_Ar.py @@ -6,30 +6,30 @@ before_loading =\ """# 3d Lennard-Jones melt -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create 3.0 87287 loop geom +velocity all create 3.0 87287 loop geom """ after_loading =\ """ -pair_style mliap unified EXISTS -pair_coeff * * Ar +pair_style mliap unified EXISTS +pair_coeff * * Ar -neighbor 0.3 bin -neigh_modify every 20 delay 0 check no +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no -fix 1 all nve +fix 1 all nve -thermo 50 -run 250 +thermo 50 +run 250 """ import lammps @@ -63,3 +63,5 @@ lammps.mliap.load_unified(unified) # Run the simulation with the mliap unified pair style # Use pre-loaded model by specifying model filename as "EXISTS" lmp.commands_string(after_loading) +lmp.close() +lmp.finalize() diff --git a/lib/.gitignore b/lib/.gitignore index 4f9ebba6a5..3a22e66c45 100644 --- a/lib/.gitignore +++ b/lib/.gitignore @@ -1,3 +1,4 @@ Makefile.lammps .depend Makefile.auto +/latte diff --git a/lib/gpu/lal_pppm.cpp b/lib/gpu/lal_pppm.cpp index 39249ea350..f957b36a7d 100644 --- a/lib/gpu/lal_pppm.cpp +++ b/lib/gpu/lal_pppm.cpp @@ -79,6 +79,8 @@ grdtyp *PPPMT::init(const int nlocal, const int nall, FILE *_screen, return nullptr; } + if (ucl_device!=device->gpu) _compiled=false; + ucl_device=device->gpu; atom=&device->atom; diff --git a/lib/kokkos/core/src/impl/Kokkos_MemoryPool.cpp b/lib/kokkos/core/src/impl/Kokkos_MemoryPool.cpp index f82e88fad9..dda36d156e 100644 --- a/lib/kokkos/core/src/impl/Kokkos_MemoryPool.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_MemoryPool.cpp @@ -50,6 +50,7 @@ #include #include +#include //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- diff --git a/lib/latte/.gitignore b/lib/latte/.gitignore deleted file mode 100644 index 2c9ff6be9e..0000000000 --- a/lib/latte/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -# files and folders to ignore -/filelink -/liblink -/includelink -/LATTE-* diff --git a/lib/latte/Install.py b/lib/latte/Install.py deleted file mode 100644 index 4e3b27859c..0000000000 --- a/lib/latte/Install.py +++ /dev/null @@ -1,146 +0,0 @@ -#!/usr/bin/env python - -""" -Install.py tool to download, unpack, build, and link to the LATTE library -used to automate the steps described in the README file in this dir -""" - -from __future__ import print_function -import sys, os, subprocess, shutil, tarfile -from argparse import ArgumentParser - -sys.path.append('..') -from install_helpers import fullpath, geturl, checkmd5sum, getfallback - -parser = ArgumentParser(prog='Install.py', - description="LAMMPS library build wrapper script") - -# settings - -version = '1.2.2' -suffix = 'gfortran' - -# known checksums for different LATTE versions. used to validate the download. -checksums = { \ - '1.1.0' : '533635721ee222d0ed2925a18fb5b294', \ - '1.2.0' : '68bf0db879da5e068a71281020239ae7', \ - '1.2.1' : '85ac414fdada2d04619c8f936344df14', \ - '1.2.2' : '820e73a457ced178c08c71389a385de7', \ - } - -# help message - -HELP = """ -Syntax from src dir: make lib-latte args="-b" - or: make lib-latte args="-p /usr/local/latte" - or: make lib-latte args="-m gfortran" - or: make lib-latte args="-b -v 1.2.2" - -Syntax from lib dir: python Install.py -b - or: python Install.py -p /usr/local/latte - or: python Install.py -m gfortran - or: python Install.py -v 1.2.2 -b - -Example: - -make lib-latte args="-b -m gfortran" # download/build in lib/latte -make lib-latte args="-p $HOME/latte" # use existing LATTE installation -""" - - -pgroup = parser.add_mutually_exclusive_group() -pgroup.add_argument("-b", "--build", action="store_true", - help="download and build the LATTE library") -pgroup.add_argument("-p", "--path", - help="specify folder of existing LATTE installation") -parser.add_argument("-m", "--machine", choices=['gfortran', 'ifort', 'linalg', 'serial', 'mpi'], - help="suffix of a Makefile.lammps.* file used for linking LAMMPS with this library") -parser.add_argument("-v", "--version", default=version, - help="set version of LATTE to download and build (default: %s)" % version) - -args = parser.parse_args() - -# print help message and exit, if neither build nor path options are given -if not args.build and not args.path: - parser.print_help() - sys.exit(HELP) - -homepath = fullpath(".") - -buildflag = args.build -pathflag = args.path is not None -version = args.version -suffixflag = args.machine is not None -if suffixflag: - suffix = args.machine - -if pathflag: - lattedir = args.path - if not os.path.isdir(lattedir): - sys.exit("LATTE path %s does not exist" % lattedir) - lattedir = fullpath(lattedir) - -homedir = "LATTE-%s" % version - -if buildflag: - url = "https://github.com/lanl/LATTE/archive/v%s.tar.gz" % version - lattepath = fullpath(homepath) - lattedir = os.path.join(lattepath, homedir) - fallback = getfallback('latte', url) - filename = 'LATTE.tar.gz' - -# download and unpack LATTE tarball - -if buildflag: - print("Downloading LATTE ...") - try: - geturl(url, filename) - except: - geturl(fallback, filename) - - # verify downloaded archive integrity via md5 checksum, if known. - if version in checksums: - if not checkmd5sum(checksums[version], filename): - print("Checksum did not match. Trying fallback URL", fallback) - geturl(fallback, filename) - if not checkmd5sum(checksums[version], filename): - sys.exit("Checksum for LATTE library does not match for fallback, too.") - - print("Unpacking LATTE ...") - if os.path.exists(lattedir): - shutil.rmtree(lattedir) - if tarfile.is_tarfile('LATTE.tar.gz'): - tgz = tarfile.open('LATTE.tar.gz') - tgz.extractall() - os.remove('LATTE.tar.gz') - else: - sys.exit("File LATTE.tar.gz is not a supported archive") - - # build LATTE - print("Building LATTE ...") - cmd = 'cd "%s"; make' % lattedir - try: - txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) - print(txt.decode('UTF-8')) - except subprocess.CalledProcessError as e: - sys.exit("Make failed with:\n %s" % e.output.decode('UTF-8')) - -# create 3 links in lib/latte to LATTE dirs - -print("Creating links to LATTE files") -if os.path.isfile("includelink") or os.path.islink("includelink"): - os.remove("includelink") -if os.path.isfile("liblink") or os.path.islink("liblink"): - os.remove("liblink") -if os.path.isfile("filelink.o") or os.path.islink("filelink.o"): - os.remove("filelink.o") -os.symlink(os.path.join(lattedir, 'src'), 'includelink') -os.symlink(lattedir, 'liblink') -os.symlink(os.path.join(lattedir, 'src', 'latte_c_bind.o'), 'filelink.o') - -# copy Makefile.lammps.suffix to Makefile.lammps - -if suffixflag or not os.path.exists("Makefile.lammps"): - print("Creating Makefile.lammps") - if os.path.exists("Makefile.lammps.%s" % suffix): - shutil.copyfile("Makefile.lammps.%s" % suffix, 'Makefile.lammps') diff --git a/lib/latte/Makefile.lammps.gfortran b/lib/latte/Makefile.lammps.gfortran deleted file mode 100644 index 6aa7782f8a..0000000000 --- a/lib/latte/Makefile.lammps.gfortran +++ /dev/null @@ -1,7 +0,0 @@ -# Settings that the LAMMPS build will import when this package library is used - -# GNU Fortran settings - -latte_SYSINC = -latte_SYSLIB = ../../lib/latte/filelink.o -llatte -lgfortran -llapack -lblas -latte_SYSPATH = -fopenmp diff --git a/lib/latte/Makefile.lammps.ifort b/lib/latte/Makefile.lammps.ifort deleted file mode 100644 index 90010210af..0000000000 --- a/lib/latte/Makefile.lammps.ifort +++ /dev/null @@ -1,12 +0,0 @@ -# Settings that the LAMMPS build will import when this package library is used - -# Intel ifort settings - -latte_SYSINC = -latte_SYSLIB = ../../lib/latte/filelink.o \ - -llatte -lifport -lifcore -lsvml -lompstub -limf \ - -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core \ - -lmkl_intel_thread -lpthread -openmp -latte_SYSPATH = -openmp -L${MKLROOT}/lib/intel64 -lmkl_lapack95_lp64 \ - -L/opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64 - diff --git a/lib/latte/Makefile.lammps.linalg b/lib/latte/Makefile.lammps.linalg deleted file mode 100644 index af062a87e3..0000000000 --- a/lib/latte/Makefile.lammps.linalg +++ /dev/null @@ -1,7 +0,0 @@ -# Settings that the LAMMPS build will import when this package library is used - -# GNU Fortran settings for use with bundled linalg lib - -latte_SYSINC = -latte_SYSLIB = ../../lib/latte/filelink.o -llatte -llinalg -lgfortran -latte_SYSPATH = -L../../lib/linalg -fopenmp diff --git a/lib/latte/Makefile.lammps.mpi b/lib/latte/Makefile.lammps.mpi deleted file mode 120000 index 28dd3a614c..0000000000 --- a/lib/latte/Makefile.lammps.mpi +++ /dev/null @@ -1 +0,0 @@ -Makefile.lammps.linalg \ No newline at end of file diff --git a/lib/latte/Makefile.lammps.serial b/lib/latte/Makefile.lammps.serial deleted file mode 120000 index 28dd3a614c..0000000000 --- a/lib/latte/Makefile.lammps.serial +++ /dev/null @@ -1 +0,0 @@ -Makefile.lammps.linalg \ No newline at end of file diff --git a/lib/latte/README b/lib/latte/README deleted file mode 100644 index efd37b9ff0..0000000000 --- a/lib/latte/README +++ /dev/null @@ -1,56 +0,0 @@ -This directory contains links to the LATTE library which is required -to use the LATTE package and its fix latte command in a LAMMPS input -script. - -Information about the LATTE DFTB code can be found at: -https://github.com/lanl/LATTE - -The LATTE development effort is led by Marc Cawkwell and -Anders Niklasson at Los Alamos National Laboratory. - -You can type "make lib-latte" from the src directory to see help on -how to download and build this library via make commands, or you can -do the same thing by typing "python Install.py" from within this -directory, or you can do it manually by following the instructions -below. - ------------------ - -Instructions: - -1. Download or clone the LATTE source code from - https://github.com/lanl/LATTE. If you download a zipfile - or tarball, unpack the tarball either in this /lib/latte - directory or somewhere else on your system. - -2. Modify the makefile.CHOICES according to your system architecture - and compilers. Check that the MAKELIB flag is ON in makefile.CHOICES - and finally, build the code via the make command - % make - -3. Create three symbolic links in this dir (lib/latte) - E.g if you built LATTE in this dir: - % ln -s ./LATTE-master/src includelink - % ln -s ./LATTE-master liblink - % ln -s ./LATTE-master/src/latte_c_bind.o filelink.o - -4. Choose a Makefile.lammps.* file appropriate for your compiler - (GNU gfortran with external BLAS, GNU gfortran with local liblinalg, - or Intel ifort with MKL) and copy it to Makefile.lammps. - Note that you may need to edit Makefile.lammps for paths - and compiler options appropriate to your system. - ------------------ - -When these steps are complete you can build LAMMPS -with the LATTE package installed: - -% cd lammps/src -% make yes-latte -% make g++ (or whatever target you wish) - -Note that if you download and unpack a new LAMMPS tarball, the -"includelink" and "liblink" and "filelink.o" symbolic links will be -lost and you will need to re-create them (step 3). If you built LATTE -in this directory (as opposed to somewhere else on your system), you -will also need to repeat steps 1,2,4. diff --git a/lib/lepton/src/ExpressionTreeNode.cpp b/lib/lepton/src/ExpressionTreeNode.cpp index 758515b123..1b3c2a08b4 100644 --- a/lib/lepton/src/ExpressionTreeNode.cpp +++ b/lib/lepton/src/ExpressionTreeNode.cpp @@ -63,7 +63,7 @@ ExpressionTreeNode::ExpressionTreeNode(Operation* operation) : operation(operati ExpressionTreeNode::ExpressionTreeNode(const ExpressionTreeNode& node) : operation(node.operation == NULL ? NULL : node.operation->clone()), children(node.getChildren()) { } -ExpressionTreeNode::ExpressionTreeNode(ExpressionTreeNode&& node) : operation(node.operation), children(move(node.children)) { +ExpressionTreeNode::ExpressionTreeNode(ExpressionTreeNode&& node) : operation(node.operation), children(std::move(node.children)) { node.operation = NULL; node.children.clear(); } @@ -108,7 +108,7 @@ ExpressionTreeNode& ExpressionTreeNode::operator=(ExpressionTreeNode&& node) { if (operation != NULL) delete operation; operation = node.operation; - children = move(node.children); + children = std::move(node.children); node.operation = NULL; node.children.clear(); return *this; diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py index 77d13d3e8b..316313ded8 100644 --- a/lib/mdi/Install.py +++ b/lib/mdi/Install.py @@ -32,13 +32,15 @@ make lib-mdi args="-m mpi" # build MDI lib with same settings as in the mpi Make # settings -version = "1.4.12" +version = "1.4.16" url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version # known checksums for different MDI versions. used to validate the download. checksums = { \ '1.4.11' : '3791fe5081405c14aac07d4687f1cc58', \ '1.4.12' : '7a222353ae8e03961d5365e6cd48baee', \ + '1.4.14' : '7a059bb12535360fdcb7de8402f9a0fc', \ + '1.4.16' : '407db44e2d79447ab5c1233af1965f65', \ } # print error message or help diff --git a/potentials/BNC.tersoff b/potentials/BNC.tersoff index 1bb178e4b0..046566dd99 100644 --- a/potentials/BNC.tersoff +++ b/potentials/BNC.tersoff @@ -23,7 +23,7 @@ # # The file also specifies C-C, interaction parameters -# generated and published by the reseacrh group of Dr. D. A. Broido +# generated and published by the research group of Dr. D. A. Broido # Physical Review B 81, 205441 2010 # Optimized Tersoff and Brenner empirical potential parameters for # lattice dynamics and phonon thermal transport in carbon nanotubes and graphene diff --git a/python/install.py b/python/install.py index 6c27ebd0bd..25784791b4 100644 --- a/python/install.py +++ b/python/install.py @@ -25,6 +25,8 @@ parser.add_argument("-n", "--noinstall", action="store_true", default=False, help="only build a binary wheel. Don't attempt to install it") parser.add_argument("-w", "--wheeldir", required=False, help="path to a directory where the created wheel will be stored") +parser.add_argument("-v", "--versionfile", required=True, + help="path to the LAMMPS version.h source file") args = parser.parse_args() @@ -32,7 +34,7 @@ args = parser.parse_args() if args.package: if not os.path.exists(args.package): - print("ERROR: LAMMPS package %s does not exist" % args.package) + print("ERROR: LAMMPS package folder %s does not exist" % args.package) parser.print_help() sys.exit(1) else: @@ -54,19 +56,32 @@ if args.wheeldir: else: args.wheeldir = os.path.abspath(args.wheeldir) -# we need to switch to the folder of the python package +if args.versionfile: + if not os.path.exists(args.versionfile): + print("ERROR: LAMMPS version file at %s does not exist" % args.versionfile) + parser.print_help() + sys.exit(1) + else: + args.versionfile = os.path.abspath(args.versionfile) + olddir = os.path.abspath('.') -os.chdir(os.path.dirname(args.package)) +pythondir = os.path.abspath(os.path.join(args.package,'..')) +os.putenv('LAMMPS_VERSION_FILE',os.path.abspath(args.versionfile)) -# remove any wheel files left over from previous calls -if os.path.isdir(os.path.join(olddir,"build")): +# purge old build folder +if os.path.isdir(os.path.join(olddir, 'build-python')): print("Cleaning old build directory") - shutil.rmtree(os.path.join(olddir,"build")) + shutil.rmtree(os.path.join(olddir, 'build-python')) -#print("Purging existing wheels...") -#for wheel in glob.glob('lammps-*.whl'): -# print("deleting " + wheel) -# os.remove(wheel) +# remove any old wheel files left over from previous calls +print("Purging existing wheels...") +for wheel in glob.glob('lammps-*.whl'): + print("deleting " + wheel) + os.remove(wheel) + +# copy python tree to build folder +builddir = shutil.copytree(pythondir, os.path.join(olddir, 'build-python')) +os.chdir(builddir) # copy shared object to the current folder so that # it will show up in the installation at the expected location @@ -74,7 +89,7 @@ os.putenv('LAMMPS_SHARED_LIB',os.path.basename(args.lib)) shutil.copy(args.lib,'lammps') # create a virtual environment for building the wheel -shutil.rmtree('buildwheel',True) +shutil.rmtree('buildwheel', True) try: txt = subprocess.check_output([sys.executable, '-m', 'venv', 'buildwheel'], stderr=subprocess.STDOUT, shell=False) print(txt.decode('UTF-8')) @@ -86,18 +101,19 @@ except subprocess.CalledProcessError as err: # there is no simple way to return from that in python. os.system(sys.executable + ' makewheel.py') +# copy wheel to final location +for wheel in glob.glob('lammps-*.whl'): + if args.wheeldir: + shutil.copy(wheel, args.wheeldir) + +print('wheel = ', wheel) + # remove temporary folders and files -shutil.rmtree('buildwheel',True) -shutil.rmtree('build',True) -shutil.rmtree('lammps.egg-info',True) -os.remove(os.path.join('lammps',os.path.basename(args.lib))) +os.chdir(olddir) +shutil.rmtree('build-python',True) # stop here if we were asked not to install the wheel we created if args.noinstall: - if args.wheeldir: - for wheel in glob.glob('lammps-*.whl'): - shutil.copy(wheel, args.wheeldir) - os.remove(wheel) exit(0) # install the wheel with pip. first try to install in the default environment. @@ -122,28 +138,17 @@ else: print("Installing wheel into system site-packages folder") py_exe = sys.executable -for wheel in glob.glob('lammps-*.whl'): - try: - txt = subprocess.check_output([py_exe, '-m', 'pip', 'install', '--force-reinstall', wheel], stderr=subprocess.STDOUT, shell=False) - print(txt.decode('UTF-8')) - if args.wheeldir: - shutil.copy(wheel, args.wheeldir) - else: - shutil.copy(wheel, olddir) - os.remove(wheel) - continue - except subprocess.CalledProcessError as err: - errmsg = err.output.decode('UTF-8') - if errmsg.find("distutils installed"): - sys.exit(errmsg + "You need to uninstall the LAMMPS python module manually first.\n") - try: - print('Installing wheel into system site-packages folder failed. Trying user folder now') - txt = subprocess.check_output([sys.executable, '-m', 'pip', 'install', '--user', '--force-reinstall', wheel], stderr=subprocess.STDOUT, shell=False) - print(txt.decode('UTF-8')) - if args.wheeldir: - shutil.copy(wheel, args.wheeldir) - else: - shutil.copy(wheel, olddir) - os.remove(wheel) - except: - sys.exit('Failed to install wheel ' + wheel) +try: + txt = subprocess.check_output([py_exe, '-m', 'pip', 'install', '--force-reinstall', wheel], stderr=subprocess.STDOUT, shell=False) + print(txt.decode('UTF-8')) + sys.exit(0) +except subprocess.CalledProcessError as err: + errmsg = err.output.decode('UTF-8') + if errmsg.find("distutils installed"): + sys.exit(errmsg + "You need to uninstall the LAMMPS python module manually first.\n") +try: + print('Installing wheel into system site-packages folder failed. Trying user folder now') + txt = subprocess.check_output([sys.executable, '-m', 'pip', 'install', '--user', '--force-reinstall', wheel], stderr=subprocess.STDOUT, shell=False) + print(txt.decode('UTF-8')) +except: + sys.exit('Failed to install wheel ' + wheel) diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py index 6e638ac360..dc9e2853e6 100644 --- a/python/lammps/mliap/__init__.py +++ b/python/lammps/mliap/__init__.py @@ -7,18 +7,19 @@ import ctypes import platform import warnings -py_ver = sysconfig.get_config_vars('VERSION')[0] +py_ver = sysconfig.get_config_var('VERSION') +abi_flags = sysconfig.get_config_var('abiflags') OS_name = platform.system() if OS_name == "Darwin": SHLIB_SUFFIX = '.dylib' - library = 'libpython' + py_ver + SHLIB_SUFFIX + library = 'libpython' + py_ver + abi_flags + SHLIB_SUFFIX elif OS_name == "Windows": SHLIB_SUFFIX = '.dll' - library = 'python' + py_ver + SHLIB_SUFFIX + library = 'python' + py_ver + abi_flags + SHLIB_SUFFIX else: SHLIB_SUFFIX = '.so' - library = 'libpython' + py_ver + SHLIB_SUFFIX + library = 'libpython' + py_ver + abi_flags + SHLIB_SUFFIX try: pylib = ctypes.CDLL(library) diff --git a/python/setup.py b/python/setup.py index 722230d477..cf4f1e7c4a 100644 --- a/python/setup.py +++ b/python/setup.py @@ -4,17 +4,15 @@ from setuptools import setup from setuptools.dist import Distribution from sys import version_info import os,time -LAMMPS_PYTHON_DIR = os.path.dirname(os.path.realpath(__file__)) -LAMMPS_DIR = os.path.dirname(LAMMPS_PYTHON_DIR) -LAMMPS_SOURCE_DIR = os.path.join(LAMMPS_DIR, 'src') -if not os.path.exists(LAMMPS_SOURCE_DIR): +versionfile = os.environ.get("LAMMPS_VERSION_FILE") +if not versionfile: # allows installing and building wheel from current directory LAMMPS_DIR = os.path.realpath(os.path.join(os.environ['PWD'], '..')) - LAMMPS_SOURCE_DIR = os.path.join(LAMMPS_DIR, 'src') + versionfile = os.path.join(LAMMPS_DIR, 'src', 'version.h') def get_lammps_version(): - version_h_file = os.path.join(LAMMPS_SOURCE_DIR, 'version.h') + version_h_file = os.path.join(versionfile) with open(version_h_file, 'r') as f: line = f.readline() start_pos = line.find('"')+1 diff --git a/src/.gitignore b/src/.gitignore index 55169bad2d..493529745a 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -39,6 +39,8 @@ /mdi_engine.h /fix_mdi_qm.cpp /fix_mdi_qm.h +/fix_mdi_qmmm.cpp +/fix_mdi_qmmm.h /mdi_command.cpp /mdi_command.h /mdi_plugin.cpp @@ -56,6 +58,8 @@ /pair_lepton.cpp /pair_lepton.h +/pair_lepton_coul.cpp +/pair_lepton_coul.h /bond_lepton.cpp /bond_lepton.h /angle_lepton.cpp @@ -810,8 +814,6 @@ /fix_lambdah_calc.h /fix_langevin_eff.cpp /fix_langevin_eff.h -/fix_latte.cpp -/fix_latte.h /latboltz_const.h /fix_lb_fluid.cpp /fix_lb_fluid.h @@ -992,6 +994,8 @@ /fix_wall_reflect_stochastic.h /fix_wall_gran.cpp /fix_wall_gran.h +/fix_wall_gran_old.cpp +/fix_wall_gran_old.h /fix_wall_gran_region.cpp /fix_wall_gran_region.h /fix_wall_piston.cpp @@ -1247,6 +1251,8 @@ /pair_lj_cut_dipole_long.h /pair_lj_cut_*hars_*.cpp /pair_lj_cut_*hars_*.h +/pair_lj_cut_sphere.cpp +/pair_lj_cut_sphere.h /pair_lj_cut_soft.cpp /pair_lj_cut_soft.h /pair_lj_cut_tip4p_long.cpp @@ -1261,6 +1267,8 @@ /pair_lj_long_tip4p_long.h /pair_lj_cut_tgpu.cpp /pair_lj_cut_tgpu.h +/pair_lj_expand_sphere.cpp +/pair_lj_expand_sphere.h /pair_lj_spica.cpp /pair_lj_spica.h /pair_lj_spica_coul_long.cpp @@ -1613,6 +1621,8 @@ /pair_coul_long_cs.h /pair_coul_wolf_cs.cpp /pair_coul_wolf_cs.h +/pair_born_gauss.cpp +/pair_born_gauss.h /pair_extep.cpp /pair_extep.h /pair_lj_cut_thole_long.cpp diff --git a/src/ASPHERE/pair_resquared.cpp b/src/ASPHERE/pair_resquared.cpp index 9322425a88..2044b83325 100644 --- a/src/ASPHERE/pair_resquared.cpp +++ b/src/ASPHERE/pair_resquared.cpp @@ -778,7 +778,7 @@ double PairRESquared::resquared_analytic(const int i, const int j, const RE2Vars // torque on j - if (!(force->newton_pair || j < atom->nlocal)) return Ua + Ur; + if (!force->newton_pair && j >= atom->nlocal) return Ua + Ur; MathExtra::vecmat(fourw, wj.aTe, fwae); diff --git a/src/ASPHERE/pair_ylz.cpp b/src/ASPHERE/pair_ylz.cpp index 31cbf3f929..a1b4ce703a 100644 --- a/src/ASPHERE/pair_ylz.cpp +++ b/src/ASPHERE/pair_ylz.cpp @@ -110,10 +110,18 @@ void PairYLZ::compute(int eflag, int vflag) // loop over neighbors of my atoms + int flag = 0; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; itype = type[i]; + // count if pair has non-ellipsoid atom and skip over it to avoid segfault + + if (ellipsoid[i] < 0) { + ++flag; + continue; + } + iquat = bonus[ellipsoid[i]].quat; MathExtra::quat_to_mat_trans(iquat, a1); @@ -133,6 +141,13 @@ void PairYLZ::compute(int eflag, int vflag) rsq = MathExtra::dot3(r12, r12); jtype = type[j]; + // count if pair has non-ellipsoid atom and skip over it to avoid segfault + + if (ellipsoid[j] < 0) { + ++flag; + continue; + } + // compute if less than cutoff if (rsq < cutsq[itype][jtype]) { @@ -177,6 +192,12 @@ void PairYLZ::compute(int eflag, int vflag) } if (vflag_fdotr) virial_fdotr_compute(); + + // error out if any pairs were skipped over because they were not both ellipsoids + + int flag_all; + MPI_Allreduce(&flag, &flag_all, 1, MPI_INT, MPI_MAX, world); + if (flag_all) error->all(FLERR, "All atoms for pair style ylz must be ellipsoids"); } /* ---------------------------------------------------------------------- @@ -260,16 +281,6 @@ void PairYLZ::init_style() if (!avec) error->all(FLERR, "Pair style ylz requires atom style ellipsoid"); neighbor->request(this, instance_me); - - // check that all atoms are ellipsoids - - int flag_all, flag = 0; - const int *ellipsoid = atom->ellipsoid; - const int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; ++i) - if (ellipsoid[i] < 0) flag = 1; - MPI_Allreduce(&flag, &flag_all, 1, MPI_INT, MPI_MAX, world); - if (flag_all) error->all(FLERR, "All atoms must be ellipsoids for pair style ylz"); } /* ---------------------------------------------------------------------- diff --git a/src/ASPHERE/pair_ylz.h b/src/ASPHERE/pair_ylz.h index 976a4d2465..af5a09cc24 100644 --- a/src/ASPHERE/pair_ylz.h +++ b/src/ASPHERE/pair_ylz.h @@ -28,18 +28,18 @@ namespace LAMMPS_NS { class PairYLZ : public Pair { public: PairYLZ(LAMMPS *lmp); - virtual ~PairYLZ(); - virtual void compute(int, int); - virtual void settings(int, char **); - void coeff(int, char **); - virtual void init_style(); - double init_one(int, int); - void write_restart(FILE *); - void read_restart(FILE *); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); - void write_data(FILE *); - void write_data_all(FILE *); + ~PairYLZ() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + void write_restart(FILE *) override; + void read_restart(FILE *) override; + void write_restart_settings(FILE *) override; + void read_restart_settings(FILE *) override; + void write_data(FILE *) override; + void write_data_all(FILE *) override; protected: double cut_global; diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp index 4d65fe7684..a68aea3e68 100644 --- a/src/BPM/bond_bpm.cpp +++ b/src/BPM/bond_bpm.cpp @@ -40,6 +40,7 @@ BondBPM::BondBPM(LAMMPS *_lmp) : { overlay_flag = 0; prop_atom_flag = 0; + break_flag = 1; nvalues = 0; r0_max_estimate = 0.0; @@ -104,21 +105,21 @@ void BondBPM::init_style() } } else { // Require atoms know about all of their bonds and if they break - if (force->newton_bond) - error->all(FLERR, "Without overlay/pair, BPM bond styles require Newton bond off"); + if (force->newton_bond && break_flag) + error->all(FLERR, "Without overlay/pair or break/no, BPM bond styles require Newton bond off"); // special lj must be 0 1 1 to censor pair forces between bonded particles // special coulomb must be 1 1 1 to ensure all pairs are included in the // neighbor list and 1-3 and 1-4 special bond lists are skipped if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0) error->all(FLERR, - "Without overlay/pair, BPM bond sytles requires special LJ weights = 0,1,1"); + "Without overlay/pair, BPM bond styles requires special LJ weights = 0,1,1"); if (force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 || force->special_coul[3] != 1.0) error->all(FLERR, - "Without overlay/pair, BPM bond sytles requires special Coulomb weights = 1,1,1"); + "Without overlay/pair, BPM bond styles requires special Coulomb weights = 1,1,1"); - if (id_fix_dummy) { + if (id_fix_dummy && break_flag) { id_fix_update = utils::strdup("BPM_UPDATE_SPECIAL_BONDS"); fix_update_special_bonds = dynamic_cast(modify->replace_fix( id_fix_dummy, fmt::format("{} all UPDATE_SPECIAL_BONDS", id_fix_update), 1)); @@ -188,6 +189,9 @@ void BondBPM::settings(int narg, char **arg) } else if (strcmp(arg[iarg], "overlay/pair") == 0) { overlay_flag = 1; iarg++; + } else if (strcmp(arg[iarg], "break/no") == 0) { + break_flag = 0; + iarg++; } else { leftover_iarg.push_back(iarg); iarg++; @@ -328,6 +332,8 @@ void BondBPM::read_restart(FILE *fp) void BondBPM::process_broken(int i, int j) { + if (!break_flag) + error->one(FLERR, "BPM bond broke with break/no option"); if (fix_store_local) { for (int n = 0; n < nvalues; n++) (this->*pack_choice[n])(n, i, j); diff --git a/src/BPM/bond_bpm.h b/src/BPM/bond_bpm.h index cc2e46d5d3..815b3b751f 100644 --- a/src/BPM/bond_bpm.h +++ b/src/BPM/bond_bpm.h @@ -50,7 +50,7 @@ class BondBPM : public Bond { FnPtrPack *pack_choice; // ptrs to pack functions double *output_data; - int prop_atom_flag, nvalues, overlay_flag; + int prop_atom_flag, nvalues, overlay_flag, break_flag; int index_x_ref, index_y_ref, index_z_ref; void pack_id1(int, int, int); diff --git a/src/COLLOID/fix_wall_colloid.cpp b/src/COLLOID/fix_wall_colloid.cpp index 3160fadb53..0637057417 100644 --- a/src/COLLOID/fix_wall_colloid.cpp +++ b/src/COLLOID/fix_wall_colloid.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -20,22 +19,22 @@ #include "atom.h" #include "error.h" +#include "math_special.h" #include using namespace LAMMPS_NS; +using MathSpecial::powint; /* ---------------------------------------------------------------------- */ -FixWallColloid::FixWallColloid(LAMMPS *lmp, int narg, char **arg) : - FixWall(lmp, narg, arg) {} +FixWallColloid::FixWallColloid(LAMMPS *lmp, int narg, char **arg) : FixWall(lmp, narg, arg) {} /* ---------------------------------------------------------------------- */ void FixWallColloid::init() { - if (!atom->sphere_flag) - error->all(FLERR,"Fix wall/colloid requires atom style sphere"); + if (!atom->sphere_flag) error->all(FLERR, "Fix wall/colloid requires atom style sphere"); // ensure all particles in group are extended particles @@ -49,8 +48,8 @@ void FixWallColloid::init() if (radius[i] == 0.0) flag = 1; int flagall; - MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world); - if (flagall) error->all(FLERR,"Fix wall/colloid requires extended particles"); + MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world); + if (flagall) error->all(FLERR, "Fix wall/colloid requires extended particles"); FixWall::init(); } @@ -59,10 +58,10 @@ void FixWallColloid::init() void FixWallColloid::precompute(int m) { - coeff1[m] = 4.0/315.0 * epsilon[m] * pow(sigma[m],6.0); - coeff2[m] = 2.0/3.0 * epsilon[m]; - coeff3[m] = epsilon[m] * pow(sigma[m],6.0)/7560.0; - coeff4[m] = epsilon[m]/6.0; + coeff1[m] = 4.0 / 315.0 * epsilon[m] * powint(sigma[m], 6); + coeff2[m] = 2.0 / 3.0 * epsilon[m]; + coeff3[m] = epsilon[m] * powint(sigma[m], 6) / 7560.0; + coeff4[m] = epsilon[m] / 6.0; } /* ---------------------------------------------------------------------- @@ -74,10 +73,10 @@ void FixWallColloid::precompute(int m) void FixWallColloid::wall_particle(int m, int which, double coord) { - double delta,delta2,rinv,r2inv,r4inv,r8inv,fwall; - double r2,rinv2,r2inv2,r4inv2; - double r3,rinv3,r2inv3,r4inv3; - double rad,rad2,rad4,rad8,diam,new_coeff2; + double delta, delta2, rinv, r2inv, r4inv, r8inv, fwall; + double r2, rinv2, r2inv2, r4inv2; + double r3, rinv3, r2inv3, r4inv3; + double rad, rad2, rad4, rad8, diam, new_coeff2; double eoffset; double vn; @@ -87,7 +86,7 @@ void FixWallColloid::wall_particle(int m, int which, double coord) int *mask = atom->mask; int nlocal = atom->nlocal; - int dim = which / 2; + int dim = which / 2; int side = which % 2; if (side == 0) side = -1; @@ -95,8 +94,10 @@ void FixWallColloid::wall_particle(int m, int which, double coord) for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (side < 0) delta = x[i][dim] - coord; - else delta = coord - x[i][dim]; + if (side < 0) + delta = x[i][dim] - coord; + else + delta = coord - x[i][dim]; if (delta >= cutoff[m]) continue; rad = radius[i]; if (rad >= delta) { @@ -104,59 +105,67 @@ void FixWallColloid::wall_particle(int m, int which, double coord) continue; } - new_coeff2 = coeff2[m]*rad*rad*rad; - diam = 2.0*rad; - rad2 = rad*rad; - rad4 = rad2*rad2; - rad8 = rad4*rad4; - delta2 = rad2 - delta*delta; - rinv = 1.0/delta2; - r2inv = rinv*rinv; - r4inv = r2inv*r2inv; - r8inv = r4inv*r4inv; - fwall = side * (coeff1[m]*(rad8*rad + 27.0*rad4*rad2*rad*pow(delta,2.0) - + 63.0*rad4*rad*pow(delta,4.0) - + 21.0*rad2*rad*pow(delta,6.0))*r8inv - + new_coeff2 = coeff2[m] * rad * rad * rad; + diam = 2.0 * rad; + rad2 = rad * rad; + rad4 = rad2 * rad2; + rad8 = rad4 * rad4; + delta2 = rad2 - delta * delta; + rinv = 1.0 / delta2; + r2inv = rinv * rinv; + r4inv = r2inv * r2inv; + r8inv = r4inv * r4inv; + // clang-format off + fwall = side * (coeff1[m]*(rad8*rad + 27.0*rad4*rad2*rad*powint(delta,2) + + 63.0*rad4*rad*powint(delta,4) + + 21.0*rad2*rad*powint(delta,6))*r8inv - new_coeff2*r2inv); f[i][dim] -= fwall; + // clang-format on r2 = rad - delta; - rinv2 = 1.0/r2; - r2inv2 = rinv2*rinv2; - r4inv2 = r2inv2*r2inv2; + rinv2 = 1.0 / r2; + r2inv2 = rinv2 * rinv2; + r4inv2 = r2inv2 * r2inv2; r3 = delta + rad; - rinv3 = 1.0/r3; - r2inv3 = rinv3*rinv3; - r4inv3 = r2inv3*r2inv3; + rinv3 = 1.0 / r3; + r2inv3 = rinv3 * rinv3; + r4inv3 = r2inv3 * r2inv3; + // clang-format off ewall[0] += coeff3[m]*((-3.5*diam+delta)*r4inv2*r2inv2*rinv2 + (3.5*diam+delta)*r4inv3*r2inv3*rinv3) - coeff4[m]*((diam*delta-r2*r3*(log(-r2)-log(r3)))* (-rinv2)*rinv3); + // clang-format on // offset depends on particle size r2 = rad - cutoff[m]; - rinv2 = 1.0/r2; - r2inv2 = rinv2*rinv2; - r4inv2 = r2inv2*r2inv2; + rinv2 = 1.0 / r2; + r2inv2 = rinv2 * rinv2; + r4inv2 = r2inv2 * r2inv2; r3 = cutoff[m] + rad; - rinv3 = 1.0/r3; - r2inv3 = rinv3*rinv3; - r4inv3 = r2inv3*r2inv3; + rinv3 = 1.0 / r3; + r2inv3 = rinv3 * rinv3; + r4inv3 = r2inv3 * r2inv3; + // clang-format off eoffset = coeff3[m]*((-3.5*diam+cutoff[m])*r4inv2*r2inv2*rinv2 + (3.5*diam+cutoff[m])*r4inv3*r2inv3*rinv3) - coeff4[m]*((diam*cutoff[m]-r2*r3*(log(-r2)-log(r3)))* (-rinv2)*rinv3); ewall[0] -= eoffset; + // clang-format on - ewall[m+1] += fwall; + ewall[m + 1] += fwall; if (evflag) { - if (side < 0) vn = -fwall*delta; - else vn = fwall*delta; - v_tally(dim,i,vn); + if (side < 0) + vn = -fwall * delta; + else + vn = fwall * delta; + v_tally(dim, i, vn); } } - if (onflag) error->one(FLERR,"Particle on or inside fix wall surface"); + if (onflag) error->one(FLERR, "Particle on or inside fix wall surface"); } diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 3a613a6785..0fd7bc9857 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -324,7 +324,7 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : if (!out_name) out_name = utils::strdup("out"); /* initialize various state variables. */ - tstat_id = -1; + tstat_fix = nullptr; energy = 0.0; nlevels_respa = 0; init_flag = 0; @@ -432,12 +432,13 @@ void FixColvars::one_time_init() double t_target = 0.0; if (tmp_name) { if (strcmp(tmp_name,"NULL") == 0) { - tstat_id = -1; + tstat_fix = nullptr; } else { - tstat_id = modify->find_fix(tmp_name); - if (tstat_id < 0) error->one(FLERR,"Could not find tstat fix ID"); - double *tt = (double*)modify->fix[tstat_id]->extract("t_target",tmp); + tstat_fix = modify->get_fix_by_id(tmp_name); + if (!tstat_fix) error->one(FLERR, "Could not find thermostat fix ID {}", tmp_name); + double *tt = (double*) tstat_fix->extract("t_target", tmp); if (tt) t_target = *tt; + else error->one(FLERR, "Fix ID {} is not a thermostat fix", tmp_name); } } @@ -675,13 +676,13 @@ void FixColvars::post_force(int /*vflag*/) if (proxy->want_exit()) error->one(FLERR,"Run aborted on request from colvars module.\n"); - if (tstat_id < 0) { + if (!tstat_fix) { proxy->set_temperature(0.0); } else { int tmp; // get thermostat target temperature from corresponding fix, // if the fix supports extraction. - double *tt = (double *) modify->fix[tstat_id]->extract("t_target",tmp); + double *tt = (double *) tstat_fix->extract("t_target", tmp); if (tt) proxy->set_temperature(*tt); else diff --git a/src/COLVARS/fix_colvars.h b/src/COLVARS/fix_colvars.h index 715ee64a7f..45fe09af78 100644 --- a/src/COLVARS/fix_colvars.h +++ b/src/COLVARS/fix_colvars.h @@ -68,7 +68,7 @@ class FixColvars : public Fix { char *out_name; // prefix string for all output files char *tmp_name; // name of thermostat fix. int rng_seed; // seed to initialize random number generator - int tstat_id; // id of the thermostat fix + Fix *tstat_fix; // pointer to thermostat fix double energy; // biasing energy of the fix int me; // my MPI rank in this "world". diff --git a/src/DIFFRACTION/compute_xrd.cpp b/src/DIFFRACTION/compute_xrd.cpp index 48152a7f68..010e5bcb7d 100644 --- a/src/DIFFRACTION/compute_xrd.cpp +++ b/src/DIFFRACTION/compute_xrd.cpp @@ -125,7 +125,7 @@ ComputeXRD::ComputeXRD(LAMMPS *lmp, int narg, char **arg) : if (iarg+2 > narg) error->all(FLERR,"Illegal Compute XRD Command"); LP = utils::numeric(FLERR,arg[iarg+1],false,lmp); - if (!(LP == 1 || LP == 0)) + if (LP != 1 && LP != 0) error->all(FLERR,"Compute XRD: LP must have value of 0 or 1"); iarg += 2; diff --git a/src/DPD-MESO/fix_edpd_source.cpp b/src/DPD-MESO/fix_edpd_source.cpp index cd54521ce2..3df96855f0 100644 --- a/src/DPD-MESO/fix_edpd_source.cpp +++ b/src/DPD-MESO/fix_edpd_source.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -15,7 +14,10 @@ #include "fix_edpd_source.h" #include "atom.h" +#include "comm.h" +#include "domain.h" #include "error.h" +#include "region.h" #include #include @@ -23,40 +25,59 @@ using namespace LAMMPS_NS; using namespace FixConst; +enum { SPHERE, CUBOID, REGION }; + /* ---------------------------------------------------------------------- */ FixEDPDSource::FixEDPDSource(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), idregion(nullptr), region(nullptr) { - if (strcmp(style,"edpd/source") != 0 && narg < 4) - error->all(FLERR,"Illegal fix edpd/source command"); + if (narg < 4) utils::missing_cmd_args(FLERR, "fix edpd/source", error); int iarg = 3; + if (strcmp(arg[iarg], "sphere") == 0) { + option = SPHERE; + if (narg != 9) error->all(FLERR, "Illegal fix edpd/source command (4 args for sphere)"); + ++iarg; + center[0] = utils::numeric(FLERR, arg[iarg++], false, lmp); + center[1] = utils::numeric(FLERR, arg[iarg++], false, lmp); + center[2] = utils::numeric(FLERR, arg[iarg++], false, lmp); + radius = utils::numeric(FLERR, arg[iarg++], false, lmp); + value = utils::numeric(FLERR, arg[iarg++], false, lmp); + if (comm->me == 0) + error->warning(FLERR, "The sphere keyword is deprecated and will be removed in the future."); - if (strcmp(arg[iarg],"sphere") == 0) option = 0; - else if (strcmp(arg[iarg],"cuboid") == 0) option = 1; - else error->all(FLERR,"Illegal fix edpd/source command"); - iarg++; + } else if (strcmp(arg[iarg], "cuboid") == 0) { + option = CUBOID; + if (narg != 11) error->all(FLERR, "Illegal fix edpd/source command (6 args for cuboid)"); + ++iarg; + center[0] = utils::numeric(FLERR, arg[iarg++], false, lmp); + center[1] = utils::numeric(FLERR, arg[iarg++], false, lmp); + center[2] = utils::numeric(FLERR, arg[iarg++], false, lmp); + dLx = utils::numeric(FLERR, arg[iarg++], false, lmp); + dLy = utils::numeric(FLERR, arg[iarg++], false, lmp); + dLz = utils::numeric(FLERR, arg[iarg++], false, lmp); + value = utils::numeric(FLERR, arg[iarg++], false, lmp); + if (comm->me == 0) + error->warning(FLERR, "The cuboid keyword is deprecated and will be removed in the future."); - if (option == 0) { - if (narg != 9 ) error->all(FLERR,"Illegal fix edpd/source command (5 args for sphere)"); - center[0] = utils::numeric(FLERR,arg[iarg++],false,lmp); - center[1] = utils::numeric(FLERR,arg[iarg++],false,lmp); - center[2] = utils::numeric(FLERR,arg[iarg++],false,lmp); - radius = utils::numeric(FLERR,arg[iarg++],false,lmp); - value = utils::numeric(FLERR,arg[iarg++],false,lmp); - } - else if (option == 1) { - if (narg != 11 ) error->all(FLERR,"Illegal fix edpd/edpd command (7 args for cuboid)"); - center[0] = utils::numeric(FLERR,arg[iarg++],false,lmp); - center[1] = utils::numeric(FLERR,arg[iarg++],false,lmp); - center[2] = utils::numeric(FLERR,arg[iarg++],false,lmp); - dLx = utils::numeric(FLERR,arg[iarg++],false,lmp); - dLy = utils::numeric(FLERR,arg[iarg++],false,lmp); - dLz = utils::numeric(FLERR,arg[iarg++],false,lmp); - value = utils::numeric(FLERR,arg[iarg++],false,lmp); - } - else error->all(FLERR,"Illegal fix edpd/source command"); + } else if (strcmp(arg[iarg], "region") == 0) { + option = REGION; + if (narg != 6) error->all(FLERR, "Illegal fix edpd/source command (2 args for region)"); + ++iarg; + if (!domain->get_region_by_id(arg[iarg])) + error->all(FLERR, "Region {} for fix edpd/source does not exist", arg[iarg]); + idregion = utils::strdup(arg[iarg++]); + value = utils::numeric(FLERR, arg[iarg++], false, lmp); + } else + error->all(FLERR, "Illegal fix edpd/source command option {}", arg[iarg]); +} + +/* ---------------------------------------------------------------------- */ + +FixEDPDSource::~FixEDPDSource() +{ + delete[] idregion; } /* ---------------------------------------------------------------------- */ @@ -72,6 +93,12 @@ int FixEDPDSource::setmask() void FixEDPDSource::init() { + // set index and check validity of region + + if (idregion) { + region = domain->get_region_by_id(idregion); + if (!region) error->all(FLERR, "Region {} for fix edpd/source does not exist", idregion); + } } /* ---------------------------------------------------------------------- */ @@ -85,24 +112,26 @@ void FixEDPDSource::post_force(int /*vflag*/) int nlocal = atom->nlocal; double drx, dry, drz, rsq; - double radius_sq = radius*radius*radius; + double radius_sq = radius * radius * radius; + + if (region) region->prematch(); for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - if (option == 0) { + if (option == SPHERE) { drx = x[i][0] - center[0]; dry = x[i][1] - center[1]; drz = x[i][2] - center[2]; - rsq = drx*drx + dry*dry + drz*drz; - if (rsq < radius_sq) - edpd_flux[i] += value*edpd_cv[i]; - } - else if (option == 1) { + rsq = drx * drx + dry * dry + drz * drz; + if (rsq < radius_sq) edpd_flux[i] += value * edpd_cv[i]; + } else if (option == CUBOID) { drx = x[i][0] - center[0]; dry = x[i][1] - center[1]; drz = x[i][2] - center[2]; - if (fabs(drx) <= 0.5*dLx && fabs(dry) <= 0.5*dLy && fabs(drz) <= 0.5*dLz) - edpd_flux[i] += value*edpd_cv[i]; + if (fabs(drx) <= 0.5 * dLx && fabs(dry) <= 0.5 * dLy && fabs(drz) <= 0.5 * dLz) + edpd_flux[i] += value * edpd_cv[i]; + } else if (option == REGION) { + if (region->match(x[i][0], x[i][1], x[i][2])) edpd_flux[i] += value * edpd_cv[i]; } } } diff --git a/src/DPD-MESO/fix_edpd_source.h b/src/DPD-MESO/fix_edpd_source.h index 6fd3566319..a7ae583951 100644 --- a/src/DPD-MESO/fix_edpd_source.h +++ b/src/DPD-MESO/fix_edpd_source.h @@ -27,12 +27,15 @@ namespace LAMMPS_NS { class FixEDPDSource : public Fix { public: FixEDPDSource(class LAMMPS *, int, char **); + ~FixEDPDSource() override; int setmask() override; void init() override; void post_force(int) override; protected: int option; + char *idregion; + class Region *region; double center[3], radius, dLx, dLy, dLz; double value; }; diff --git a/src/DPD-MESO/fix_tdpd_source.cpp b/src/DPD-MESO/fix_tdpd_source.cpp index 053d96568b..d1e2b5bbd6 100644 --- a/src/DPD-MESO/fix_tdpd_source.cpp +++ b/src/DPD-MESO/fix_tdpd_source.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -15,7 +14,10 @@ #include "fix_tdpd_source.h" #include "atom.h" +#include "comm.h" +#include "domain.h" #include "error.h" +#include "region.h" #include #include @@ -23,41 +25,61 @@ using namespace LAMMPS_NS; using namespace FixConst; +enum { SPHERE, CUBOID, REGION }; + /* ---------------------------------------------------------------------- */ FixTDPDSource::FixTDPDSource(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), idregion(nullptr), region(nullptr) { - if (strcmp(style,"tdpd/source") != 0 && narg < 4) - error->all(FLERR,"Illegal fix tdpd/source command"); + if (narg < 4) utils::missing_cmd_args(FLERR, "fix tdpd/source", error); int iarg = 3; - cc_index = utils::inumeric(FLERR,arg[iarg++],false,lmp); + cc_index = utils::inumeric(FLERR, arg[iarg++], false, lmp); - if (strcmp(arg[iarg],"sphere") == 0) option = 0; - else if (strcmp(arg[iarg],"cuboid") == 0) option = 1; - else error->all(FLERR,"Illegal fix tdpd/source command"); - iarg++; + if (strcmp(arg[iarg], "sphere") == 0) { + option = SPHERE; + if (narg != 10) error->all(FLERR, "Illegal fix tdpd/source command (5 args for sphere)"); + ++iarg; + center[0] = utils::numeric(FLERR, arg[iarg++], false, lmp); + center[1] = utils::numeric(FLERR, arg[iarg++], false, lmp); + center[2] = utils::numeric(FLERR, arg[iarg++], false, lmp); + radius = utils::numeric(FLERR, arg[iarg++], false, lmp); + value = utils::numeric(FLERR, arg[iarg++], false, lmp); + if (comm->me == 0) + error->warning(FLERR, "The sphere keyword is deprecated and will be removed in the future."); - if (option == 0) { - if (narg != 10 ) error->all(FLERR,"Illegal fix tdpd/source command (5 args for sphere)"); - center[0] = utils::numeric(FLERR,arg[iarg++],false,lmp); - center[1] = utils::numeric(FLERR,arg[iarg++],false,lmp); - center[2] = utils::numeric(FLERR,arg[iarg++],false,lmp); - radius = utils::numeric(FLERR,arg[iarg++],false,lmp); - value = utils::numeric(FLERR,arg[iarg++],false,lmp); - } - else if (option == 1) { - if (narg != 12 ) error->all(FLERR,"Illegal fix tdpd/edpd command (7 args for cuboid)"); - center[0] = utils::numeric(FLERR,arg[iarg++],false,lmp); - center[1] = utils::numeric(FLERR,arg[iarg++],false,lmp); - center[2] = utils::numeric(FLERR,arg[iarg++],false,lmp); - dLx = utils::numeric(FLERR,arg[iarg++],false,lmp); - dLy = utils::numeric(FLERR,arg[iarg++],false,lmp); - dLz = utils::numeric(FLERR,arg[iarg++],false,lmp); - value = utils::numeric(FLERR,arg[iarg++],false,lmp); - } - else error->all(FLERR,"Illegal fix tdpd/source command"); + } else if (strcmp(arg[iarg], "cuboid") == 0) { + option = CUBOID; + if (narg != 12) error->all(FLERR, "Illegal fix tdpd/source command (7 args for cuboid)"); + ++iarg; + center[0] = utils::numeric(FLERR, arg[iarg++], false, lmp); + center[1] = utils::numeric(FLERR, arg[iarg++], false, lmp); + center[2] = utils::numeric(FLERR, arg[iarg++], false, lmp); + dLx = utils::numeric(FLERR, arg[iarg++], false, lmp); + dLy = utils::numeric(FLERR, arg[iarg++], false, lmp); + dLz = utils::numeric(FLERR, arg[iarg++], false, lmp); + value = utils::numeric(FLERR, arg[iarg++], false, lmp); + if (comm->me == 0) + error->warning(FLERR, "The cuboid keyword is deprecated and will be removed in the future."); + + } else if (strcmp(arg[iarg], "region") == 0) { + option = REGION; + if (narg != 7) error->all(FLERR, "Illegal fix tdpd/source command (2 args for region)"); + ++iarg; + if (!domain->get_region_by_id(arg[iarg])) + error->all(FLERR, "Region {} for fix tdpd/source does not exist", arg[iarg]); + idregion = utils::strdup(arg[iarg++]); + value = utils::numeric(FLERR, arg[iarg++], false, lmp); + } else + error->all(FLERR, "Illegal fix tdpd/source command option {}", arg[iarg]); +} + +/* ---------------------------------------------------------------------- */ + +FixTDPDSource::~FixTDPDSource() +{ + delete[] idregion; } /* ---------------------------------------------------------------------- */ @@ -73,6 +95,12 @@ int FixTDPDSource::setmask() void FixTDPDSource::init() { + // set index and check validity of region + + if (idregion) { + region = domain->get_region_by_id(idregion); + if (!region) error->all(FLERR, "Region {} for fix tdpd/source does not exist", idregion); + } } /* ---------------------------------------------------------------------- */ @@ -85,24 +113,26 @@ void FixTDPDSource::post_force(int /*vflag*/) int nlocal = atom->nlocal; double drx, dry, drz, rsq; - double radius_sq = radius*radius*radius; + double radius_sq = radius * radius * radius; + + if (region) region->prematch(); for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - if (option == 0) { + if (option == SPHERE) { drx = x[i][0] - center[0]; dry = x[i][1] - center[1]; drz = x[i][2] - center[2]; - rsq = drx*drx + dry*dry + drz*drz; - if (rsq < radius_sq) - cc_flux[i][cc_index-1] += value; - } - else if (option == 1) { + rsq = drx * drx + dry * dry + drz * drz; + if (rsq < radius_sq) cc_flux[i][cc_index - 1] += value; + } else if (option == CUBOID) { drx = x[i][0] - center[0]; dry = x[i][1] - center[1]; drz = x[i][2] - center[2]; - if (fabs(drx) <= 0.5*dLx && fabs(dry) <= 0.5*dLy && fabs(drz) <= 0.5*dLz) - cc_flux[i][cc_index-1] += value; + if (fabs(drx) <= 0.5 * dLx && fabs(dry) <= 0.5 * dLy && fabs(drz) <= 0.5 * dLz) + cc_flux[i][cc_index - 1] += value; + } else if (option == REGION) { + if (region->match(x[i][0], x[i][1], x[i][2])) cc_flux[i][cc_index - 1] += value; } } } diff --git a/src/DPD-MESO/fix_tdpd_source.h b/src/DPD-MESO/fix_tdpd_source.h index d19c5bb2fc..ada8acad59 100644 --- a/src/DPD-MESO/fix_tdpd_source.h +++ b/src/DPD-MESO/fix_tdpd_source.h @@ -27,6 +27,7 @@ namespace LAMMPS_NS { class FixTDPDSource : public Fix { public: FixTDPDSource(class LAMMPS *, int, char **); + ~FixTDPDSource() override; int setmask() override; void init() override; void post_force(int) override; @@ -34,11 +35,11 @@ class FixTDPDSource : public Fix { protected: int option; int cc_index; + char *idregion; + class Region *region; double center[3], radius, dLx, dLy, dLz; double value; }; - } // namespace LAMMPS_NS - #endif #endif diff --git a/src/DRUDE/fix_drude_transform.cpp b/src/DRUDE/fix_drude_transform.cpp index a301a0cbea..4a85b8ae4c 100644 --- a/src/DRUDE/fix_drude_transform.cpp +++ b/src/DRUDE/fix_drude_transform.cpp @@ -50,11 +50,19 @@ FixDrudeTransform::~FixDrudeTransform() template void FixDrudeTransform::init() { - int ifix; - for (ifix = 0; ifix < modify->nfix; ifix++) - if (strcmp(modify->fix[ifix]->style,"drude") == 0) break; - if (ifix == modify->nfix) error->all(FLERR, "fix drude/transform requires fix drude"); - fix_drude = (FixDrude *) modify->fix[ifix]; + fix_drude = nullptr; + std::string substyle = "direct"; + if (inverse) substyle = "inverse"; + + auto fixes = modify->get_fix_by_style("^drude"); + if (fixes.size() > 0) fix_drude = dynamic_cast(fixes[0]); + if (!fix_drude) + error->all(FLERR, "fix drude/transform/{} requires fix drude", substyle); + + fixes = modify->get_fix_by_style("^rigid/np."); + if ((comm->me == 0) && (fixes.size() > 0)) + error->warning(FLERR, "fix drude/transform/{} is not compatible with box changing rigid fixes", + substyle); } /* ---------------------------------------------------------------------- */ diff --git a/src/Depend.sh b/src/Depend.sh index 470a0a2a2b..1701be2577 100755 --- a/src/Depend.sh +++ b/src/Depend.sh @@ -72,6 +72,7 @@ if (test $1 = "DIELECTRIC") then fi if (test $1 = "DIPOLE") then + depend KOKKOS depend OPENMP fi @@ -207,3 +208,7 @@ if (test $1 = "REAXFF") then depend KOKKOS depend OPENMP fi + +if (test $1 = "SPIN") then + depend KOKKOS +fi diff --git a/src/ELECTRODE/electrode_matrix.cpp b/src/ELECTRODE/electrode_matrix.cpp index 5faac5a252..7be9119c62 100644 --- a/src/ELECTRODE/electrode_matrix.cpp +++ b/src/ELECTRODE/electrode_matrix.cpp @@ -158,7 +158,7 @@ void ElectrodeMatrix::pair_contribution(double **array) aij *= ElectrodeMath::safe_erfc(g_ewald * r); aij -= ElectrodeMath::safe_erfc(etaij * r) * rinv; // newton on or off? - if (!(newton_pair || j < nlocal)) aij *= 0.5; + if (!newton_pair && j >= nlocal) aij *= 0.5; bigint jpos = tag_to_iele[tag[j]]; array[ipos][jpos] += aij; array[jpos][ipos] += aij; diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index beecc18f68..1547fa6b97 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -124,7 +124,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : if ((strcmp(arg[iarg], "couple") == 0)) { if (iarg + 3 > narg) error->all(FLERR, "Need two arguments after couple keyword"); int id = group->find(arg[++iarg]); - if (id < 0) error->all(FLERR, "Group does not exist"); + if (id < 0) error->all(FLERR, "Group {} does not exist", arg[iarg]); groups.push_back(id); group_bits.push_back(group->bitmask[id]); ++iarg; @@ -140,7 +140,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : group_psi.push_back(utils::numeric(FLERR, arg[iarg], false, lmp)); } } else if ((strcmp(arg[iarg], "algo") == 0)) { - if (!default_algo) error->one(FLERR, fmt::format("Algorithm can be set once, only")); + if (!default_algo) error->one(FLERR, "Algorithm can be set only once"); default_algo = false; if (iarg + 2 > narg) error->all(FLERR, "Need one argument after algo command"); char *algo_arg = arg[++iarg]; @@ -157,7 +157,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : matrix_algo = false; cg_algo = true; } else { - error->all(FLERR, "Invalid argument after algo keyword"); + error->all(FLERR, "Unknown algo keyword {}", algo_arg); } if (cg_algo) { if (iarg + 2 > narg) error->all(FLERR, "Need one argument after algo *cg command"); @@ -175,7 +175,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : write_vec = true; output_file_vec = arg[++iarg]; } else { - error->all(FLERR, "Illegal fix electrode/conp command with write"); + error->all(FLERR, "Illegal fix {} command with write", style); } } else if ((strncmp(arg[iarg], "read", 4) == 0)) { if (iarg + 2 > narg) error->all(FLERR, "Need one argument after read command"); @@ -186,12 +186,12 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : read_mat = true; input_file_mat = arg[++iarg]; } else { - error->all(FLERR, "Illegal fix electrode/conp command with read"); + error->all(FLERR, "Illegal fix {} command with read", style); } } else if ((strcmp(arg[iarg], "temp") == 0)) { if (iarg + 4 > narg) error->all(FLERR, "Need three arguments after temp command"); - if (strcmp(this->style, "electrode/thermo") != 0) - error->all(FLERR, "temp keyword not available for this electrode fix"); + if (!utils::strmatch(style, "electrode/thermo")) + error->all(FLERR, "temp keyword not available for fix {}", style); thermo_temp = force->boltz / force->qe2f * utils::numeric(FLERR, arg[++iarg], false, lmp); thermo_time = utils::numeric(FLERR, arg[++iarg], false, lmp); thermo_init = utils::inumeric(FLERR, arg[++iarg], false, lmp); @@ -203,7 +203,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : } else if ((strcmp(arg[iarg], "ffield") == 0)) { ffield = utils::logical(FLERR, arg[++iarg], false, lmp); } else { - error->all(FLERR, "Illegal fix electrode/conp command"); + error->all(FLERR, "Unknown keyword {} for fix {} command", arg[iarg], style); } iarg++; } @@ -241,9 +241,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : } if (read_inv && read_mat) error->all(FLERR, "Cannot read matrix from two files"); if (write_mat && read_inv) - error->all(FLERR, - "Cannot write elastance matrix if reading capacitance matrix " - "from file"); + error->all(FLERR, "Cannot write elastance matrix if reading capacitance matrix from file"); num_of_groups = static_cast(groups.size()); size_vector = num_of_groups; array_flag = !!(algo == Algo::MATRIX_INV); @@ -291,7 +289,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : int FixElectrodeConp::modify_param(int narg, char **arg) { if (strcmp(arg[0], "tf") == 0) { - if (narg < 4) error->all(FLERR, fmt::format("Incorrect number of arguments for fix_modify tf")); + if (narg < 4) error->all(FLERR, "Incorrect number of arguments for fix_modify {}", style); tfflag = true; // read atom type, Thomas-Fermi length, and voronoi volume (reciprocal // number density) @@ -323,13 +321,12 @@ int FixElectrodeConp::modify_param(int narg, char **arg) return 4; } else if (strcmp(arg[0], "timer") == 0) { - if (narg < 2) - error->all(FLERR, fmt::format("Incorrect number of arguments for fix_modify timer")); + if (narg < 2) error->all(FLERR, "Incorrect number of arguments for fix_modify {} timer", style); timer_flag = utils::logical(FLERR, arg[1], false, lmp); return 2; } else - error->all(FLERR, "Invalid argument for fix_modify electrode"); + error->all(FLERR, "Unknown argument {} for fix_modify {}", arg[0], style); return 0; } @@ -351,11 +348,11 @@ int FixElectrodeConp::modify_param(const std::string ¶m_str) int FixElectrodeConp::groupnum_from_name(char *groupname) { int id = group->find(groupname); - if (id < 0) error->all(FLERR, fmt::format("Group {} does not exist", groupname)); + if (id < 0) error->all(FLERR, "Group {} does not exist", groupname); for (int g = 0; g < num_of_groups; g++) { if (groups[g] == id) return g; } - error->all(FLERR, fmt::format("Group {} is not coupled by fix electrode", groupname)); + error->all(FLERR, "Group {} is not coupled by fix electrode", groupname); return -1; // dummy return value } @@ -445,7 +442,7 @@ void FixElectrodeConp::setup_post_neighbor() } MPI_Allreduce(MPI_IN_PLACE, &unset_tf, 1, MPI_INT, MPI_SUM, world); if (unset_tf) - error->all(FLERR, fmt::format("Thomas-Fermi parameters not set for all types in electrode")); + error->all(FLERR, "Thomas-Fermi parameters not set for all types in fix {}", style); } // get equal-style variable ids: @@ -454,11 +451,9 @@ void FixElectrodeConp::setup_post_neighbor() if (group_psi_var_styles[g] == VarStyle::CONST) continue; const char *var_name = group_psi_var_names[g].c_str(); int var_id = input->variable->find(var_name); - if (var_id < 0) - error->all(FLERR, fmt::format("Variable '{}' for fix electrode does not exist", var_name)); + if (var_id < 0) error->all(FLERR, "Variable '{}' for fix {} does not exist", var_name, style); if (!input->variable->equalstyle(var_id)) - error->all(FLERR, - fmt::format("Variable '{}' for fix electrode is not equal-style", var_name)); + error->all(FLERR, "Variable '{}' for fix {} is not equal-style", var_name, style); group_psi_var_ids[g] = var_id; } @@ -493,6 +488,8 @@ void FixElectrodeConp::setup_post_neighbor() } MPI_Allreduce(MPI_IN_PLACE, &iele_to_group.front(), ngroup, MPI_INT, MPI_MAX, world); + memory->destroy(elastance); + memory->destroy(capacitance); memory->create(elastance, ngroup, ngroup, "fix_electrode:matrix"); if (read_mat) read_from_file(input_file_mat, elastance, "elastance"); @@ -506,9 +503,8 @@ void FixElectrodeConp::setup_post_neighbor() if (comm->me == 0 && write_mat) { auto f_mat = fopen(output_file_mat.c_str(), "w"); if (f_mat == nullptr) - error->one(FLERR, - fmt::format("Cannot open elastance matrix file {}: {}", output_file_mat, - utils::getsyserror())); + error->one(FLERR, "Cannot open elastance matrix file {}: {}", output_file_mat, + utils::getsyserror()); write_to_file(f_mat, taglist_bygroup, order_matrix(group_idx, elastance)); fclose(f_mat); } @@ -532,8 +528,7 @@ void FixElectrodeConp::setup_post_neighbor() compute_macro_matrices(); MPI_Barrier(world); if (timer_flag && (comm->me == 0)) - utils::logmesg( - lmp, fmt::format("SD-vector and macro matrices time: {:.4g} s\n", MPI_Wtime() - start)); + utils::logmesg(lmp, "SD-vector and macro matrices time: {:.4g} s\n", MPI_Wtime() - start); } } // initial charges and b vector @@ -548,11 +543,9 @@ void FixElectrodeConp::setup_post_neighbor() if (comm->me == 0) { auto f_vec = fopen(output_file_vec.c_str(), "w"); if (f_vec == nullptr) - error->one( - FLERR, - fmt::format("Cannot open vector file {}: {}", output_file_vec, utils::getsyserror())); + error->one(FLERR, "Cannot open vector file {}: {}", output_file_vec, utils::getsyserror()); std::vector> vec(ngroup, std::vector(1)); - for (int i = 0; i < ngroup; i++) { vec[group_idx[i]][0] = potential_iele[i]; } + for (int i = 0; i < ngroup; i++) vec[group_idx[i]][0] = potential_iele[i]; write_to_file(f_vec, taglist_bygroup, vec); fclose(f_vec); } @@ -562,9 +555,8 @@ void FixElectrodeConp::setup_post_neighbor() if (comm->me == 0) { auto f_inv = fopen(output_file_inv.c_str(), "w"); if (f_inv == nullptr) - error->one(FLERR, - fmt::format("Cannot open capacitance matrix file {}: {}", output_file_inv, - utils::getsyserror())); + error->one(FLERR, "Cannot open capacitance matrix file {}: {}", output_file_inv, + utils::getsyserror()); write_to_file(f_inv, taglist_bygroup, order_matrix(group_idx, capacitance)); fclose(f_inv); } @@ -601,7 +593,7 @@ void FixElectrodeConp::invert() if (info_rf != 0 || info_ri != 0) error->all(FLERR, "CONP matrix inversion failed!"); MPI_Barrier(world); if (timer_flag && (comm->me == 0)) - utils::logmesg(lmp, fmt::format("Invert time: {:.4g} s\n", MPI_Wtime() - invert_time)); + utils::logmesg(lmp, "Invert time: {:.4g} s\n", MPI_Wtime() - invert_time); } /* ---------------------------------------------------------------------- */ @@ -641,6 +633,8 @@ void FixElectrodeConp::setup_pre_exchange() // create_taglist int const nprocs = comm->nprocs; tagint *tag = atom->tag; + delete[] recvcounts; + delete[] displs; recvcounts = new int[nprocs]; displs = new int[nprocs]; @@ -690,9 +684,9 @@ void FixElectrodeConp::setup_pre_exchange() // create_taglist mem_needed /= (1024 * 1024 * 1024); // convert to GiB if (mem_needed > 0.5 && comm->me == 0) error->warning(FLERR, - fmt::format("Please ensure there is sufficient memory for fix electrode " - "(anticipated usage is at least {:.1f} GiB per proc)", - mem_needed)); + "Please ensure there is sufficient memory for fix electrode " + "(anticipated usage is at least {:.1f} GiB per proc)", + mem_needed); } /* ---------------------------------------------------------------------- */ @@ -863,9 +857,9 @@ void FixElectrodeConp::update_charges() update_time += MPI_Wtime() - start; } -std::vector FixElectrodeConp::ele_ele_interaction(const std::vector& q_local) +std::vector FixElectrodeConp::ele_ele_interaction(const std::vector &q_local) { - assert(q_local.size() == nlocalele); + assert((int)q_local.size() == nlocalele); assert(algo == Algo::CG || algo == Algo::MATRIX_CG); if (algo == Algo::CG) { set_charges(q_local); @@ -879,7 +873,7 @@ std::vector FixElectrodeConp::ele_ele_interaction(const std::vector q_local) { - assert(q_local.size() == nlocalele); + assert((int)q_local.size() == nlocalele); double *q = atom->q; for (int i = 0; i < nlocalele; i++) q[atom->map(taglist_local[i])] = q_local[i]; comm->forward_comm(this); @@ -948,7 +942,7 @@ std::vector FixElectrodeConp::scale_vector(double alpha, std::vector FixElectrodeConp::add_nlocalele(std::vector a, std::vector b) { - assert(a.size() == nlocalele && b.size() == nlocalele); + assert(((int)a.size() == nlocalele) && ((int)b.size() == nlocalele)); for (int i = 0; i < nlocalele; i++) a[i] += b[i]; return a; } @@ -957,7 +951,7 @@ std::vector FixElectrodeConp::add_nlocalele(std::vector a, std:: double FixElectrodeConp::dot_nlocalele(std::vector a, std::vector b) { - assert(a.size() == nlocalele && b.size() == nlocalele); + assert(((int)a.size() == nlocalele) && ((int)b.size() == nlocalele)); double out = 0.; for (int i = 0; i < nlocalele; i++) out += a[i] * b[i]; MPI_Allreduce(MPI_IN_PLACE, &out, 1, MPI_DOUBLE, MPI_SUM, world); @@ -968,7 +962,7 @@ double FixElectrodeConp::dot_nlocalele(std::vector a, std::vector FixElectrodeConp::times_elastance(std::vector x) { - assert(x.size() == ngroup); + assert((int)x.size() == ngroup); auto out = std::vector(nlocalele, 0.); for (int i = 0; i < nlocalele; i++) { double *_noalias row = elastance[list_iele[i]]; @@ -1207,21 +1201,20 @@ FixElectrodeConp::~FixElectrodeConp() if (comm->me == 0) { try { if (timer_flag) { - utils::logmesg(lmp, fmt::format("Multiplication time: {:.4g} s\n", mult_time)); - utils::logmesg(lmp, fmt::format("Update time: {:.4g} s\n", update_time)); + utils::logmesg(lmp, "Multiplication time: {:.4g} s\n", mult_time); + utils::logmesg(lmp, "Update time: {:.4g} s\n", update_time); } if (algo == Algo::CG || algo == Algo::MATRIX_CG) - utils::logmesg( - lmp, - fmt::format("Average conjugate gradient steps: {:.4g}\n", n_cg_step * 1. / n_call)); + utils::logmesg(lmp, "Average conjugate gradient steps: {:.4g}\n", n_cg_step * 1. / n_call); } catch (std::exception &) { } } if (!modify->get_fix_by_id(id)) // avoid segfault if derived fixes' ctor throws err atom->delete_callback(id, Atom::GROW); // atomvec track local electrode atoms + + delete[] recvcounts; + delete[] displs; if (matrix_algo) { - delete[] recvcounts; - delete[] displs; memory->destroy(iele_gathered); memory->destroy(buf_gathered); memory->destroy(potential_iele); @@ -1229,11 +1222,9 @@ FixElectrodeConp::~FixElectrodeConp() memory->destroy(potential_i); delete elyt_vector; + memory->destroy(elastance); + memory->destroy(capacitance); if (need_elec_vector) delete elec_vector; - if (algo == Algo::MATRIX_INV) - memory->destroy(capacitance); - else if (matrix_algo) - memory->destroy(elastance); } /* ---------------------------------------------------------------------- */ @@ -1300,7 +1291,7 @@ void FixElectrodeConp::read_from_file(const std::string &input_file, double **ar } } if ((bigint) idx.size() != ngroup) - error->all(FLERR, fmt::format("Read tags do not match taglist of electrode/conp")); + error->all(FLERR, "Read tags do not match taglist of fix {}", style); for (bigint i = 0; i < ngroup; i++) { bigint const ii = idx[i]; for (bigint j = 0; j < ngroup; j++) array[i][j] = matrix[ii][idx[j]]; @@ -1421,7 +1412,7 @@ void FixElectrodeConp::gather_list_iele() } } nlocalele = static_cast(taglist_local.size()); // just for safety - assert(iele_to_group_local.size() == nlocalele); + assert((int)iele_to_group_local.size() == nlocalele); if (matrix_algo) { MPI_Allgather(&nlocalele, 1, MPI_INT, recvcounts, 1, MPI_INT, world); diff --git a/src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.cpp b/src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.cpp index 651811bba5..571f1d562d 100644 --- a/src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.cpp +++ b/src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -22,11 +21,9 @@ #include "domain.h" #include "error.h" #include "force.h" -#include "pair.h" #include "math_special.h" #include "memory.h" -#include "modify.h" -#include "update.h" +#include "pair.h" #include #include @@ -39,13 +36,10 @@ enum { MASSCENTER, GEOMCENTER }; /* ---------------------------------------------------------------------- */ ComputeDipoleTIP4PChunk::ComputeDipoleTIP4PChunk(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - idchunk(nullptr), massproc(nullptr), masstotal(nullptr), chrgproc(nullptr), - chrgtotal(nullptr), com(nullptr), - comall(nullptr), dipole(nullptr), dipoleall(nullptr) + ComputeChunk(lmp, narg, arg), massproc(nullptr), masstotal(nullptr), chrgproc(nullptr), + chrgtotal(nullptr), com(nullptr), comall(nullptr), dipole(nullptr), dipoleall(nullptr) { - if ((narg != 4) && (narg != 5)) - error->all(FLERR,"Illegal compute dipole/tip4p/chunk command"); + if ((narg != 4) && (narg != 5)) error->all(FLERR, "Illegal compute dipole/tip4p/chunk command"); array_flag = 1; size_array_cols = 4; @@ -53,32 +47,25 @@ ComputeDipoleTIP4PChunk::ComputeDipoleTIP4PChunk(LAMMPS *lmp, int narg, char **a size_array_rows_variable = 1; extarray = 0; - // ID of compute chunk/atom - - idchunk = utils::strdup(arg[3]); - usecenter = MASSCENTER; if (narg == 5) { - if (strncmp(arg[4],"geom",4) == 0) usecenter = GEOMCENTER; - else if (strcmp(arg[4],"mass") == 0) usecenter = MASSCENTER; - else error->all(FLERR,"Illegal compute dipole/tip4p/chunk command"); + if (strncmp(arg[4], "geom", 4) == 0) + usecenter = GEOMCENTER; + else if (strcmp(arg[4], "mass") == 0) + usecenter = MASSCENTER; + else + error->all(FLERR, "Illegal compute dipole/tip4p/chunk command"); } ComputeDipoleTIP4PChunk::init(); - - // chunk-based data - - nchunk = 1; - maxchunk = 0; - allocate(); + ComputeDipoleTIP4PChunk::allocate(); } /* ---------------------------------------------------------------------- */ ComputeDipoleTIP4PChunk::~ComputeDipoleTIP4PChunk() { - delete[] idchunk; memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(chrgproc); @@ -93,14 +80,10 @@ ComputeDipoleTIP4PChunk::~ComputeDipoleTIP4PChunk() void ComputeDipoleTIP4PChunk::init() { - int icompute = modify->find_compute(idchunk); - if (icompute < 0) - error->all(FLERR,"Chunk/atom compute does not exist for compute dipole/tip4p/chunk"); - cchunk = dynamic_cast(modify->compute[icompute]); - if (strcmp(cchunk->style,"chunk/atom") != 0) - error->all(FLERR,"Compute dipole/tip4p/chunk does not use chunk/atom compute"); + ComputeChunk::init(); - if (!force->pair) error->all(FLERR, "Pair style must be defined for compute dipole/tip4p/chunk"); + if (!force->pair) + error->all(FLERR, "A pair style must be defined for compute dipole/tip4p/chunk"); int itmp; double *p_qdist = (double *) force->pair->extract("qdist", itmp); @@ -130,23 +113,13 @@ void ComputeDipoleTIP4PChunk::init() void ComputeDipoleTIP4PChunk::compute_array() { - int i,index; + int i, index; double massone; double unwrap[3]; - invoked_array = update->ntimestep; - - // compute chunk/atom assigns atoms to chunk IDs - // extract ichunk index vector from compute - // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms - - nchunk = cchunk->setup_chunks(); - cchunk->compute_ichunk(); + ComputeChunk::compute_array(); int *ichunk = cchunk->ichunk; - if (nchunk > maxchunk) allocate(); - size_array_rows = nchunk; - // zero local per-chunk values for (i = 0; i < nchunk; i++) { @@ -172,13 +145,16 @@ void ComputeDipoleTIP4PChunk::compute_array() for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; if (usecenter == MASSCENTER) { - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - } else massone = 1.0; // usecenter == GEOMCENTER - domain->unmap(x[i],image[i],unwrap); + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + } else + massone = 1.0; // usecenter == GEOMCENTER + domain->unmap(x[i], image[i], unwrap); massproc[index] += massone; if (atom->q_flag) chrgproc[index] += q[i]; com[index][0] += unwrap[0] * massone; @@ -186,9 +162,9 @@ void ComputeDipoleTIP4PChunk::compute_array() com[index][2] += unwrap[2] * massone; } - MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(chrgproc,chrgtotal,nchunk,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(massproc, masstotal, nchunk, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(chrgproc, chrgtotal, nchunk, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&com[0][0], &comall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world); for (i = 0; i < nchunk; i++) { if (masstotal[i] > 0.0) { @@ -202,20 +178,20 @@ void ComputeDipoleTIP4PChunk::compute_array() for (i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; if (type[i] == typeO) { - find_M(i,xM); + find_M(i, xM); xi = xM; } else { xi = x[i]; } - domain->unmap(xi,image[i],unwrap); + domain->unmap(xi, image[i], unwrap); if (atom->q_flag) { - dipole[index][0] += q[i]*unwrap[0]; - dipole[index][1] += q[i]*unwrap[1]; - dipole[index][2] += q[i]*unwrap[2]; + dipole[index][0] += q[i] * unwrap[0]; + dipole[index][1] += q[i] * unwrap[1]; + dipole[index][2] += q[i] * unwrap[2]; } if (atom->mu_flag) { dipole[index][0] += mu[i][0]; @@ -225,82 +201,26 @@ void ComputeDipoleTIP4PChunk::compute_array() } } - MPI_Allreduce(&dipole[0][0],&dipoleall[0][0],4*nchunk,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&dipole[0][0], &dipoleall[0][0], 4 * nchunk, MPI_DOUBLE, MPI_SUM, world); for (i = 0; i < nchunk; i++) { // correct for position dependence with charged chunks - dipoleall[i][0] -= chrgtotal[i]*comall[i][0]; - dipoleall[i][1] -= chrgtotal[i]*comall[i][1]; - dipoleall[i][2] -= chrgtotal[i]*comall[i][2]; + dipoleall[i][0] -= chrgtotal[i] * comall[i][0]; + dipoleall[i][1] -= chrgtotal[i] * comall[i][1]; + dipoleall[i][2] -= chrgtotal[i] * comall[i][2]; // compute total dipole moment - dipoleall[i][3] = sqrt(square(dipoleall[i][0]) - + square(dipoleall[i][1]) - + square(dipoleall[i][2])); + dipoleall[i][3] = + sqrt(square(dipoleall[i][0]) + square(dipoleall[i][1]) + square(dipoleall[i][2])); } } -/* ---------------------------------------------------------------------- - lock methods: called by fix ave/time - these methods ensure vector/array size is locked for Nfreq epoch - by passing lock info along to compute chunk/atom -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - increment lock counter -------------------------------------------------------------------------- */ - -void ComputeDipoleTIP4PChunk::lock_enable() -{ - cchunk->lockcount++; -} - -/* ---------------------------------------------------------------------- - decrement lock counter in compute chunk/atom, it if still exists -------------------------------------------------------------------------- */ - -void ComputeDipoleTIP4PChunk::lock_disable() -{ - int icompute = modify->find_compute(idchunk); - if (icompute >= 0) { - cchunk = dynamic_cast(modify->compute[icompute]); - cchunk->lockcount--; - } -} - -/* ---------------------------------------------------------------------- - calculate and return # of chunks = length of vector/array -------------------------------------------------------------------------- */ - -int ComputeDipoleTIP4PChunk::lock_length() -{ - nchunk = cchunk->setup_chunks(); - return nchunk; -} - -/* ---------------------------------------------------------------------- - set the lock from startstep to stopstep -------------------------------------------------------------------------- */ - -void ComputeDipoleTIP4PChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep) -{ - cchunk->lock(fixptr,startstep,stopstep); -} - -/* ---------------------------------------------------------------------- - unset the lock -------------------------------------------------------------------------- */ - -void ComputeDipoleTIP4PChunk::unlock(Fix *fixptr) -{ - cchunk->unlock(fixptr); -} - /* ---------------------------------------------------------------------- free and reallocate per-chunk arrays ------------------------------------------------------------------------- */ void ComputeDipoleTIP4PChunk::allocate() { + ComputeChunk::allocate(); memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(chrgproc); @@ -310,14 +230,14 @@ void ComputeDipoleTIP4PChunk::allocate() memory->destroy(dipole); memory->destroy(dipoleall); maxchunk = nchunk; - memory->create(massproc,maxchunk,"dipole/tip4p/chunk:massproc"); - memory->create(masstotal,maxchunk,"dipole/tip4p/chunk:masstotal"); - memory->create(chrgproc,maxchunk,"dipole/tip4p/chunk:chrgproc"); - memory->create(chrgtotal,maxchunk,"dipole/tip4p/chunk:chrgtotal"); - memory->create(com,maxchunk,3,"dipole/tip4p/chunk:com"); - memory->create(comall,maxchunk,3,"dipole/tip4p/chunk:comall"); - memory->create(dipole,maxchunk,4,"dipole/tip4p/chunk:dipole"); - memory->create(dipoleall,maxchunk,4,"dipole/tip4p/chunk:dipoleall"); + memory->create(massproc, maxchunk, "dipole/tip4p/chunk:massproc"); + memory->create(masstotal, maxchunk, "dipole/tip4p/chunk:masstotal"); + memory->create(chrgproc, maxchunk, "dipole/tip4p/chunk:chrgproc"); + memory->create(chrgtotal, maxchunk, "dipole/tip4p/chunk:chrgtotal"); + memory->create(com, maxchunk, 3, "dipole/tip4p/chunk:com"); + memory->create(comall, maxchunk, 3, "dipole/tip4p/chunk:comall"); + memory->create(dipole, maxchunk, 4, "dipole/tip4p/chunk:dipole"); + memory->create(dipoleall, maxchunk, 4, "dipole/tip4p/chunk:dipoleall"); array = dipoleall; } @@ -327,9 +247,9 @@ void ComputeDipoleTIP4PChunk::allocate() double ComputeDipoleTIP4PChunk::memory_usage() { - double bytes = (bigint) maxchunk * 2 * sizeof(double); - bytes += (double)maxchunk * 2*3 * sizeof(double); - bytes += (double)maxchunk * 2*4 * sizeof(double); + double bytes = (double) maxchunk * 2 * sizeof(double) + ComputeChunk::memory_usage(); + bytes += (double) maxchunk * 2 * 3 * sizeof(double); + bytes += (double) maxchunk * 2 * 4 * sizeof(double); return bytes; } @@ -342,14 +262,14 @@ void ComputeDipoleTIP4PChunk::find_M(int i, double *xM) int iH1 = atom->map(atom->tag[i] + 1); int iH2 = atom->map(atom->tag[i] + 2); - if ((iH1 == -1) || (iH2 == -1)) error->one(FLERR,"TIP4P hydrogen is missing"); + if ((iH1 == -1) || (iH2 == -1)) error->one(FLERR, "TIP4P hydrogen is missing"); if ((atom->type[iH1] != typeH) || (atom->type[iH2] != typeH)) - error->one(FLERR,"TIP4P hydrogen has incorrect atom type"); + error->one(FLERR, "TIP4P hydrogen has incorrect atom type"); // set iH1,iH2 to index of closest image to O - iH1 = domain->closest_image(i,iH1); - iH2 = domain->closest_image(i,iH2); + iH1 = domain->closest_image(i, iH1); + iH2 = domain->closest_image(i, iH2); double delx1 = x[iH1][0] - x[i][0]; double dely1 = x[iH1][1] - x[i][1]; diff --git a/src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.h b/src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.h index 63d6e8401e..b3354c9ab9 100644 --- a/src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.h +++ b/src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.h @@ -20,31 +20,21 @@ ComputeStyle(dipole/tip4p/chunk,ComputeDipoleTIP4PChunk); #ifndef LMP_COMPUTE_DIPOLE_TIP4P_CHUNK_H #define LMP_COMPUTE_DIPOLE_TIP4P_CHUNK_H -#include "compute.h" +#include "compute_chunk.h" namespace LAMMPS_NS { class Fix; -class ComputeDipoleTIP4PChunk : public Compute { +class ComputeDipoleTIP4PChunk : public ComputeChunk { public: ComputeDipoleTIP4PChunk(class LAMMPS *, int, char **); ~ComputeDipoleTIP4PChunk() override; void init() override; void compute_array() override; - void lock_enable() override; - void lock_disable() override; - int lock_length() override; - void lock(Fix *, bigint, bigint) override; - void unlock(Fix *) override; - double memory_usage() override; private: - int nchunk, maxchunk; - char *idchunk; - class ComputeChunkAtom *cchunk; - double *massproc, *masstotal; double *chrgproc, *chrgtotal; double **com, **comall; @@ -55,10 +45,8 @@ class ComputeDipoleTIP4PChunk : public Compute { double alpha; void find_M(int i, double *xM); - void allocate(); + void allocate() override; }; - } // namespace LAMMPS_NS - #endif #endif diff --git a/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.cpp b/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.cpp index 2a4eb78fa2..cc385c4c79 100644 --- a/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.cpp +++ b/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -33,9 +32,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ ComputeGyrationShapeChunk::ComputeGyrationShapeChunk(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), id_gyration_chunk(nullptr), shape_parameters(nullptr) + Compute(lmp, narg, arg), id_gyration_chunk(nullptr), shape_parameters(nullptr) { - if (narg != 4) error->all(FLERR,"Illegal compute gyration/shape/chunk command"); + if (narg != 4) error->all(FLERR, "Illegal compute gyration/shape/chunk command"); // ID of compute gyration id_gyration_chunk = utils::strdup(arg[3]); @@ -58,7 +57,7 @@ ComputeGyrationShapeChunk::ComputeGyrationShapeChunk(LAMMPS *lmp, int narg, char ComputeGyrationShapeChunk::~ComputeGyrationShapeChunk() { - delete [] id_gyration_chunk; + delete[] id_gyration_chunk; memory->destroy(shape_parameters); } @@ -67,22 +66,22 @@ ComputeGyrationShapeChunk::~ComputeGyrationShapeChunk() void ComputeGyrationShapeChunk::init() { // check that the compute gyration command exist - int icompute = modify->find_compute(id_gyration_chunk); - if (icompute < 0) - error->all(FLERR,"Compute gyration/chunk ID does not exist for " - "compute gyration/shape/chunk"); + + c_gyration_chunk = modify->get_compute_by_id(id_gyration_chunk); + if (!c_gyration_chunk) + error->all(FLERR, + "Compute gyration/chunk ID {} does not exist for compute gyration/shape/chunk", + id_gyration_chunk); // check the id_gyration_chunk corresponds really to a compute gyration/chunk command - c_gyration_chunk = (Compute *) modify->compute[icompute]; - if (strcmp(c_gyration_chunk->style,"gyration/chunk") != 0) - error->all(FLERR,"Compute gyration/shape/chunk does not point to " - "gyration compute/chunk"); + + if (strcmp(c_gyration_chunk->style, "gyration/chunk") != 0) + error->all(FLERR, "Compute {} is not of style gyration/chunk", id_gyration_chunk); // check the compute gyration/chunk command computes the whole gyration tensor if (c_gyration_chunk->array_flag == 0) - error->all(FLERR,"Compute gyration/chunk where gyration/shape/chunk points to " - "does not calculate the gyration tensor"); - + error->all(FLERR, "Compute gyration/chunk {} does not calculate the gyration tensor", + id_gyration_chunk); } /* ---------------------------------------------------------------------- */ @@ -108,7 +107,7 @@ void ComputeGyrationShapeChunk::compute_array() invoked_array = update->ntimestep; c_gyration_chunk->compute_array(); - current_nchunks = c_gyration_chunk->size_array_rows; // how to check for the number of chunks in the gyration/chunk? + current_nchunks = c_gyration_chunk->size_array_rows; if (former_nchunks != current_nchunks) allocate(); double **gyration_tensor = c_gyration_chunk->array; @@ -125,18 +124,20 @@ void ComputeGyrationShapeChunk::compute_array() ione[0][2] = ione[2][0] = gyration_tensor[ichunk][4]; ione[1][2] = ione[2][1] = gyration_tensor[ichunk][5]; - int ierror = MathEigen::jacobi3(ione,evalues,evectors); - if (ierror) error->all(FLERR, "Insufficient Jacobi rotations " - "for gyration/shape"); + int ierror = MathEigen::jacobi3(ione, evalues, evectors); + if (ierror) + error->all(FLERR, + "Insufficient Jacobi rotations " + "for gyration/shape"); // sort the eigenvalues according to their size with bubble sort double t; for (int i = 0; i < 3; i++) { - for (int j = 0; j < 2-i; j++) { - if (fabs(evalues[j]) < fabs(evalues[j+1])) { + for (int j = 0; j < 2 - i; j++) { + if (fabs(evalues[j]) < fabs(evalues[j + 1])) { t = evalues[j]; - evalues[j] = evalues[j+1]; - evalues[j+1] = t; + evalues[j] = evalues[j + 1]; + evalues[j + 1] = t; } } } @@ -147,14 +148,14 @@ void ComputeGyrationShapeChunk::compute_array() double sq_eigen_z = MathSpecial::square(evalues[2]); double nominator = sq_eigen_x + sq_eigen_y + sq_eigen_z; - double denominator = MathSpecial::square(evalues[0]+evalues[1]+evalues[2]); + double denominator = MathSpecial::square(evalues[0] + evalues[1] + evalues[2]); shape_parameters[ichunk][0] = evalues[0]; shape_parameters[ichunk][1] = evalues[1]; shape_parameters[ichunk][2] = evalues[2]; - shape_parameters[ichunk][3] = evalues[0] - 0.5*(evalues[1] + evalues[2]); + shape_parameters[ichunk][3] = evalues[0] - 0.5 * (evalues[1] + evalues[2]); shape_parameters[ichunk][4] = evalues[1] - evalues[2]; - shape_parameters[ichunk][5] = 1.5*nominator/denominator - 0.5; + shape_parameters[ichunk][5] = 1.5 * nominator / denominator - 0.5; } } @@ -176,7 +177,7 @@ void ComputeGyrationShapeChunk::allocate() { memory->destroy(shape_parameters); former_nchunks = current_nchunks; - memory->create(shape_parameters,current_nchunks,6,"gyration/shape/chunk:shape_parameters"); + memory->create(shape_parameters, current_nchunks, 6, "gyration/shape/chunk:shape_parameters"); array = shape_parameters; size_array_rows = current_nchunks; } diff --git a/src/EXTRA-COMPUTE/compute_hma.cpp b/src/EXTRA-COMPUTE/compute_hma.cpp index 4b949f6592..592c8501c1 100644 --- a/src/EXTRA-COMPUTE/compute_hma.cpp +++ b/src/EXTRA-COMPUTE/compute_hma.cpp @@ -188,11 +188,11 @@ void ComputeHMA::init_list(int /* id */, NeighList *ptr) void ComputeHMA::setup() { int dummy=0; - int ifix = modify->find_fix(id_temp); - if (ifix < 0) error->all(FLERR,"Could not find compute hma temperature ID"); - auto temperat = (double *) modify->fix[ifix]->extract("t_target",dummy); - if (temperat==nullptr) error->all(FLERR,"Could not find compute hma temperature ID"); - finaltemp = * temperat; + Fix *ifix = modify->get_fix_by_id(id_temp); + if (!ifix) error->all(FLERR,"Could not find compute hma temperature fix ID {}", id_temp); + auto temperat = (double *) ifix->extract("t_target",dummy); + if (temperat == nullptr) error->all(FLERR,"Fix ID {} is not a thermostat {}", id_temp); + finaltemp = *temperat; // set fix which stores original atom coords diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index bd7b19cced..53ff70c561 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -18,8 +18,10 @@ #include "comm.h" #include "domain.h" #include "error.h" +#include "fix.h" #include "force.h" #include "memory.h" +#include "modify.h" #include "neigh_list.h" #include "neighbor.h" #include "pair.h" @@ -57,7 +59,6 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg pcxx(nullptr), pcyy(nullptr), pczz(nullptr), tdens(nullptr), tpkxx(nullptr), tpkyy(nullptr), tpkzz(nullptr), tpcxx(nullptr), tpcyy(nullptr), tpczz(nullptr), list(nullptr) { - if (lmp->citeme) lmp->citeme->add(cite_compute_stress_cartesian); // narg == 5 for one-dimensional and narg == 7 for two-dimensional @@ -75,7 +76,7 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg else if (strcmp(arg[3], "z") == 0) dir1 = 2; else - error->all(FLERR, "Illegal compute stress/cartesian command."); + error->all(FLERR, "Illegal compute stress/cartesian direction: {}", arg[3]); dir2 = 0; bin_width1 = utils::numeric(FLERR, arg[4], false, lmp); @@ -83,17 +84,20 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg nbins1 = (int) ((domain->boxhi[dir1] - domain->boxlo[dir1]) / bin_width1); nbins2 = 1; + // no triclinic boxes + if (domain->triclinic) error->all(FLERR, "Compute stress/cartesian requires an orthogonal box"); + // adjust bin width if not a perfect match double tmp_binwidth = (domain->boxhi[dir1] - domain->boxlo[dir1]) / nbins1; if ((fabs(tmp_binwidth - bin_width1) > SMALL) && (comm->me == 0)) - utils::logmesg(lmp, "Adjusting second bin width for compute {} from {:.6f} to {:.6f}\n", style, + utils::logmesg(lmp, "Adjusting first bin width for compute {} from {:.6f} to {:.6f}\n", style, bin_width1, tmp_binwidth); bin_width1 = tmp_binwidth; if (bin_width1 <= 0.0) - error->all(FLERR, "Illegal compute stress/cartesian command. Bin width must be > 0"); + error->all(FLERR, "Illegal compute stress/cartesian command. First bin width must be > 0"); else if (bin_width1 > domain->boxhi[dir1] - domain->boxlo[dir1]) - error->all(FLERR, "Illegal compute stress/cartesian command. Bin width larger than box."); + error->all(FLERR, "Illegal compute stress/cartesian command. First bin width > box."); invV = bin_width1; if (dims == 2) { @@ -104,7 +108,7 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg else if (strcmp(arg[5], "z") == 0) dir2 = 2; else - error->all(FLERR, "Illegal compute stress/cartesian command."); + error->all(FLERR, "Illegal compute stress/cartesian direction {}", arg[5]); bin_width2 = utils::numeric(FLERR, arg[6], false, lmp); nbins2 = (int) ((domain->boxhi[dir2] - domain->boxlo[dir2]) / bin_width2); @@ -119,11 +123,32 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg invV *= bin_width2; if (bin_width2 <= 0.0) - error->all(FLERR, "Illegal compute stress/cartesian command. Bin width must be > 0"); + error->all(FLERR, "Illegal compute stress/cartesian command. Second bin width must be > 0"); else if (bin_width2 > domain->boxhi[dir2] - domain->boxlo[dir2]) - error->all(FLERR, "Illegal compute stress/cartesian command. Bin width larger than box"); + error->all(FLERR, "Illegal compute stress/cartesian command. Second bin width > box"); } + // check for overflow + if (((bigint) nbins1 * nbins2) > MAXSMALLINT) + error->all(FLERR, "Too many bins in compute stress/cartesian"); + + // check for variable box dimension + int box_incompatible = 0; + for (auto ifix : modify->get_fix_list()) { + if (((dir1 == 0) && (ifix->box_change & Fix::BOX_CHANGE_X)) || + ((dir1 == 1) && (ifix->box_change & Fix::BOX_CHANGE_Y)) || + ((dir1 == 2) && (ifix->box_change & Fix::BOX_CHANGE_Z))) + box_incompatible = 1; + if (dims == 2) { + if (((dir2 == 0) && (ifix->box_change & Fix::BOX_CHANGE_X)) || + ((dir2 == 1) && (ifix->box_change & Fix::BOX_CHANGE_Y)) || + ((dir2 == 2) && (ifix->box_change & Fix::BOX_CHANGE_Z))) + box_incompatible = 1; + } + } + if (box_incompatible) + error->all(FLERR, "Must not use compute stress/cartesian on variable box dimension"); + for (int i = 0; i < 3; i++) if ((dims == 1 && i != dir1) || (dims == 2 && (i != dir1 && i != dir2))) invV *= domain->boxhi[i] - domain->boxlo[i]; @@ -221,6 +246,7 @@ void ComputeStressCartesian::compute_array() double *special_coul = force->special_coul; double *special_lj = force->special_lj; int newton_pair = force->newton_pair; + double *boxlo = domain->boxlo; // invoke half neighbor list (will copy or build if necessary) neighbor->build_one(list); @@ -243,9 +269,30 @@ void ComputeStressCartesian::compute_array() // calculate number density and kinetic contribution to pressure for (i = 0; i < nlocal; i++) { - bin1 = (int) (x[i][dir1] / bin_width1) % nbins1; + bin1 = (int) ((x[i][dir1] - boxlo[dir1]) / bin_width1) % nbins1; bin2 = 0; - if (dims == 2) bin2 = (int) (x[i][dir2] / bin_width2) % nbins2; + if (dims == 2) bin2 = (int) ((x[i][dir2] - boxlo[dir2]) / bin_width2) % nbins2; + + // Apply periodic boundary conditions and avoid out of range access + if (domain->periodicity[dir1] == 1) { + if (bin1 < 0) + bin1 = (bin1 + nbins1) % nbins1; + else if (bin1 >= nbins1) + bin1 = (bin1 - nbins1) % nbins1; + } else if (bin1 < 0) + bin1 = 0; + else if (bin1 >= nbins1) + bin1 = nbins1 - 1; + + if (domain->periodicity[dir2] == 1) { + if (bin2 < 0) + bin2 = (bin2 + nbins2) % nbins2; + else if (bin2 >= nbins2) + bin2 = (bin2 - nbins2) % nbins2; + } else if (bin2 < 0) + bin2 = 0; + else if (bin2 >= nbins2) + bin2 = nbins2 - 1; j = bin1 + bin2 * nbins1; tdens[j] += 1; @@ -274,8 +321,8 @@ void ComputeStressCartesian::compute_array() xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; - xi1 = x[i][dir1]; - xi2 = x[i][dir2]; + xi1 = x[i][dir1] - boxlo[dir1]; + xi2 = x[i][dir2] - boxlo[dir2]; itag = tag[i]; itype = type[i]; jlist = firstneigh[i]; diff --git a/src/EXTRA-FIX/fix_ave_correlate_long.cpp b/src/EXTRA-FIX/fix_ave_correlate_long.cpp index a44d6414f7..7fa57af343 100644 --- a/src/EXTRA-FIX/fix_ave_correlate_long.cpp +++ b/src/EXTRA-FIX/fix_ave_correlate_long.cpp @@ -121,7 +121,7 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS *lmp, int narg, char **arg) : while (iarg < nargnew) { if (strcmp(arg[iarg], "type") == 0) { - if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate/long type", error); + if (iarg + 2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate/long type", error); if (strcmp(arg[iarg + 1], "auto") == 0) type = AUTO; else if (strcmp(arg[iarg + 1], "upper") == 0) @@ -138,23 +138,23 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR, "Unknown fix ave/correlate/long type: {}"); iarg += 2; } else if (strcmp(arg[iarg], "start") == 0) { - if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate/long start", error); + if (iarg + 2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate/long start", error); startstep = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "ncorr") == 0) { - if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate/long ncorr", error); + if (iarg + 2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate/long ncorr", error); numcorrelators = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "nlen") == 0) { - if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate/long nlen", error); + if (iarg + 2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate/long nlen", error); p = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "ncount") == 0) { - if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate/long ncount", error); + if (iarg + 2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate/long ncount", error); m = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "file") == 0) { - if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate/long file", error); + if (iarg + 2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate/long file", error); if (comm->me == 0) { fp = fopen(arg[iarg + 1], "w"); if (fp == nullptr) diff --git a/src/EXTRA-FIX/fix_controller.cpp b/src/EXTRA-FIX/fix_controller.cpp index 22aecd0c13..d7989c79d7 100644 --- a/src/EXTRA-FIX/fix_controller.cpp +++ b/src/EXTRA-FIX/fix_controller.cpp @@ -71,28 +71,22 @@ FixController::FixController(LAMMPS *lmp, int narg, char **arg) : // error check if (pvwhich == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(pvID); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix controller does not exist"); - Compute *c = modify->compute[icompute]; + Compute *c = modify->get_compute_by_id(pvID); + if (!c) error->all(FLERR,"Compute ID {} for fix controller does not exist", pvID); int flag = 0; if (c->scalar_flag && pvindex == 0) flag = 1; else if (c->vector_flag && pvindex > 0) flag = 1; - if (!flag) error->all(FLERR,"Fix controller compute does not " - "calculate a global scalar or vector"); + if (!flag) + error->all(FLERR,"Fix controller compute does not calculate a global scalar or vector"); if (pvindex && pvindex > c->size_vector) - error->all(FLERR,"Fix controller compute vector is " - "accessed out-of-range"); + error->all(FLERR,"Fix controller compute vector is accessed out-of-range"); } else if (pvwhich == ArgInfo::FIX) { - int ifix = modify->find_fix(pvID); - if (ifix < 0) - error->all(FLERR,"Fix ID for fix controller does not exist"); - Fix *f = modify->fix[ifix]; + Fix *f = modify->get_fix_by_id(pvID); + if (!f) error->all(FLERR,"Fix ID {} for fix controller does not exist", pvID); int flag = 0; if (f->scalar_flag && pvindex == 0) flag = 1; else if (f->vector_flag && pvindex > 0) flag = 1; - if (!flag) error->all(FLERR,"Fix controller fix does not " - "calculate a global scalar or vector"); + if (!flag) error->all(FLERR,"Fix controller fix does not calculate a global scalar or vector"); if (pvindex && pvindex > f->size_vector) error->all(FLERR,"Fix controller fix vector is accessed out-of-range"); } else if (pvwhich == ArgInfo::VARIABLE) { @@ -135,25 +129,20 @@ int FixController::setmask() void FixController::init() { if (pvwhich == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(pvID); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix controller does not exist"); - pcompute = modify->compute[icompute]; + pcompute = modify->get_compute_by_id(pvID); + if (!pcompute) error->all(FLERR,"Compute ID {} for fix controller does not exist", pvID); } else if (pvwhich == ArgInfo::FIX) { - int ifix = modify->find_fix(pvID); - if (ifix < 0) error->all(FLERR,"Fix ID for fix controller does not exist"); - pfix = modify->fix[ifix]; + pfix = modify->get_fix_by_id(pvID); + if (!pfix) error->all(FLERR,"Fix ID {} for fix controller does not exist", pvID); } else if (pvwhich == ArgInfo::VARIABLE) { pvar = input->variable->find(pvID); - if (pvar < 0) - error->all(FLERR,"Variable name for fix controller does not exist"); + if (pvar < 0) error->all(FLERR,"Variable name for fix controller does not exist"); } cvar = input->variable->find(cvID); - if (cvar < 0) - error->all(FLERR,"Variable name for fix controller does not exist"); + if (cvar < 0) error->all(FLERR,"Variable name for fix controller does not exist"); // set sampling time diff --git a/src/EXTRA-FIX/fix_ttm.cpp b/src/EXTRA-FIX/fix_ttm.cpp index fe0e982e80..16aafe2b15 100644 --- a/src/EXTRA-FIX/fix_ttm.cpp +++ b/src/EXTRA-FIX/fix_ttm.cpp @@ -463,7 +463,7 @@ void FixTTM::read_electron_temperatures(const std::string &filename) if (comm->me == 0) { int ***T_initial_set; - memory->create(T_initial_set,nxgrid,nygrid,nzgrid,"ttm:T_initial_set"); + memory->create(T_initial_set,nzgrid,nygrid,nxgrid,"ttm:T_initial_set"); memset(&T_initial_set[0][0][0],0,ngridtotal*sizeof(int)); // read initial electron temperature values from file diff --git a/src/EXTRA-FIX/fix_ttm_grid.cpp b/src/EXTRA-FIX/fix_ttm_grid.cpp index ec5ba2540e..d9c6f13e2f 100644 --- a/src/EXTRA-FIX/fix_ttm_grid.cpp +++ b/src/EXTRA-FIX/fix_ttm_grid.cpp @@ -281,7 +281,7 @@ void FixTTMGrid::read_electron_temperatures(const std::string &filename) } // read the file - // Grid3d::read_file() calls back to read_grid_lines() with chunks of lines + // Grid3d::read_file() calls back to unpack_read_grid() with chunks of lines grid->read_file(Grid3d::FIX,this,fp,CHUNK,MAXLINE); @@ -419,7 +419,7 @@ void FixTTMGrid::write_restart_file(const char *file) } // write file - // Grid3d::write_file() calls back to pack_write_file() and unpack_write_file() + // Grid3d::write_file() calls back to pack_write_grid() and unpack_write_grid() grid->write_file(Grid3d::FIX,this,0,1,sizeof(double), MPI_DOUBLE); diff --git a/src/EXTRA-FIX/fix_ttm_mod.cpp b/src/EXTRA-FIX/fix_ttm_mod.cpp index 65ccbda4c1..1aa07b6781 100644 --- a/src/EXTRA-FIX/fix_ttm_mod.cpp +++ b/src/EXTRA-FIX/fix_ttm_mod.cpp @@ -601,9 +601,9 @@ void FixTTMMod::read_electron_temperatures(const std::string &filename) auto values = reader.next_values(4); ++nread; - int ix = values.next_int(); - int iy = values.next_int(); - int iz = values.next_int(); + int ix = values.next_int() - 1; + int iy = values.next_int() - 1; + int iz = values.next_int() - 1; double T_tmp = values.next_double(); // check correctness of input data @@ -614,8 +614,8 @@ void FixTTMMod::read_electron_temperatures(const std::string &filename) if (T_tmp < 0.0) throw TokenizerException("Fix ttm electron temperatures must be > 0.0",""); - T_electron[iz][iy][ix] = T_tmp; - T_initial_set[iz][iy][ix] = 1; + T_electron[ix][iy][iz] = T_tmp; + T_initial_set[ix][iy][iz] = 1; } } catch (std::exception &e) { error->one(FLERR, e.what()); @@ -626,7 +626,7 @@ void FixTTMMod::read_electron_temperatures(const std::string &filename) for (int iz = 0; iz < nzgrid; iz++) for (int iy = 0; iy < nygrid; iy++) for (int ix = 0; ix < nxgrid; ix++) - if (T_initial_set[iz][iy][ix] == 0) + if (T_initial_set[ix][iy][iz] == 0) error->all(FLERR,"Fix ttm/mod infile did not set all temperatures"); memory->destroy(T_initial_set); @@ -658,7 +658,7 @@ void FixTTMMod::write_electron_temperatures(const std::string &filename) for (iz = 0; iz < nzgrid; iz++) { if (movsur == 1 && T_electron[ix][iy][iz] == 0.0) T_electron[ix][iy][iz] = electron_temperature_min; - fprintf(fp,"%d %d %d %20.16g\n",ix,iy,iz,T_electron[ix][iy][iz]); + fprintf(fp,"%d %d %d %20.16g\n",ix+1,iy+1,iz+1,T_electron[ix][iy][iz]); } fclose(fp); diff --git a/src/EXTRA-FIX/fix_wall_ees.cpp b/src/EXTRA-FIX/fix_wall_ees.cpp index d9bc2a8450..230b8f6ac0 100644 --- a/src/EXTRA-FIX/fix_wall_ees.cpp +++ b/src/EXTRA-FIX/fix_wall_ees.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -18,40 +17,40 @@ #include "fix_wall_ees.h" -#include "math_extra.h" #include "atom.h" #include "atom_vec_ellipsoid.h" #include "error.h" +#include "math_extra.h" +#include "math_special.h" #include using namespace LAMMPS_NS; +using MathSpecial::powint; /* ---------------------------------------------------------------------- */ -FixWallEES::FixWallEES(LAMMPS *lmp, int narg, char **arg) : - FixWall(lmp, narg, arg) {} +FixWallEES::FixWallEES(LAMMPS *lmp, int narg, char **arg) : FixWall(lmp, narg, arg) {} /* ---------------------------------------------------------------------- */ void FixWallEES::precompute(int m) { - coeff1[m] = ( 2. / 4725. ) * epsilon[m] * pow(sigma[m],12.0); - coeff2[m] = ( 1. / 24. ) * epsilon[m] * pow(sigma[m],6.0); + coeff1[m] = (2.0 / 4725.0) * epsilon[m] * powint(sigma[m], 12); + coeff2[m] = (1.0 / 24.0) * epsilon[m] * powint(sigma[m], 6); - coeff3[m] = ( 2. / 315. ) * epsilon[m] * pow(sigma[m],12.0); - coeff4[m] = ( 1. / 3. ) * epsilon[m] * pow(sigma[m],6.0); + coeff3[m] = (2.0 / 315.0) * epsilon[m] * powint(sigma[m], 12); + coeff4[m] = (1.0 / 3.0) * epsilon[m] * powint(sigma[m], 6); - coeff5[m] = ( 4. / 315. ) * epsilon[m] * pow(sigma[m],12.0); - coeff6[m] = ( 1. / 12. ) * epsilon[m] * pow(sigma[m],6.0); + coeff5[m] = (4.0 / 315.0) * epsilon[m] * powint(sigma[m], 12); + coeff6[m] = (1.0 / 12.0) * epsilon[m] * powint(sigma[m], 6); } /* ---------------------------------------------------------------------- */ void FixWallEES::init() { avec = dynamic_cast(atom->style_match("ellipsoid")); - if (!avec) - error->all(FLERR,"Fix wall/ees requires atom style ellipsoid"); + if (!avec) error->all(FLERR, "Fix wall/ees requires atom style ellipsoid"); // check that all particles are finite-size ellipsoids // no point particles allowed, spherical is OK @@ -62,12 +61,12 @@ void FixWallEES::init() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) - if (ellipsoid[i] < 0) - error->one(FLERR,"Fix wall/ees requires extended particles"); + if (ellipsoid[i] < 0) error->one(FLERR, "Fix wall/ees requires extended particles"); FixWall::init(); } +// clang-format off /* ---------------------------------------------------------------------- interaction of all particles in group with a wall diff --git a/src/EXTRA-PAIR/pair_born_gauss.cpp b/src/EXTRA-PAIR/pair_born_gauss.cpp new file mode 100644 index 0000000000..f60cc4dc6f --- /dev/null +++ b/src/EXTRA-PAIR/pair_born_gauss.cpp @@ -0,0 +1,374 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +// Contributing author: Axel Kohlmeyer, Temple University, akohlmey@gmail.com + +#include "pair_born_gauss.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "fix.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" + +#include +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairBornGauss::PairBornGauss(LAMMPS *lmp) : + Pair(lmp), cut(nullptr), biga0(nullptr), alpha(nullptr), biga1(nullptr), beta(nullptr), + r0(nullptr), offset(nullptr) +{ + single_enable = 1; + respa_enable = 0; + writedata = 1; + + cut_global = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +PairBornGauss::~PairBornGauss() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cut); + memory->destroy(biga0); + memory->destroy(alpha); + memory->destroy(biga1); + memory->destroy(beta); + memory->destroy(r0); + memory->destroy(offset); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairBornGauss::compute(int eflag, int vflag) +{ + int i, j, ii, jj, inum, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; + double rsq, r, dr, aexp, bexp, factor_lj; + int *ilist, *jlist, *numneigh, **firstneigh; + + evdwl = 0.0; + ev_init(eflag, vflag); + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + dr = r - r0[itype][jtype]; + aexp = biga0[itype][jtype] * exp(-alpha[itype][jtype] * r); + bexp = biga1[itype][jtype] * exp(-beta[itype][jtype] * dr * dr); + fpair = alpha[itype][jtype] * aexp; + fpair -= 2.0 * beta[itype][jtype] * dr * bexp; + fpair *= factor_lj / r; + + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx * fpair; + f[j][1] -= dely * fpair; + f[j][2] -= delz * fpair; + } + + if (eflag) evdwl = factor_lj * (aexp - bexp - offset[itype][jtype]); + if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairBornGauss::allocate() +{ + allocated = 1; + int np1 = atom->ntypes + 1; + + memory->create(setflag, np1, np1, "pair:setflag"); + for (int i = 1; i < np1; i++) + for (int j = i; j < np1; j++) setflag[i][j] = 0; + + memory->create(cutsq, np1, np1, "pair:cutsq"); + memory->create(cut, np1, np1, "pair:cut"); + memory->create(biga0, np1, np1, "pair:biga0"); + memory->create(alpha, np1, np1, "pair:alpha"); + memory->create(biga1, np1, np1, "pair:biga1"); + memory->create(beta, np1, np1, "pair:beta"); + memory->create(r0, np1, np1, "pair:r0"); + memory->create(offset, np1, np1, "pair:offset"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairBornGauss::settings(int narg, char **arg) +{ + if (narg != 1) error->all(FLERR, "Pair style bond/gauss must have exactly one argument"); + cut_global = utils::numeric(FLERR, arg[0], false, lmp); + + // reset per-type pair cutoffs that have been explicitly set previously + + if (allocated) { + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairBornGauss::coeff(int narg, char **arg) +{ + if (narg < 7 || narg > 8) error->all(FLERR, "Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + + double biga0_one = utils::numeric(FLERR, arg[2], false, lmp); + double alpha_one = utils::numeric(FLERR, arg[3], false, lmp); + double biga1_one = utils::numeric(FLERR, arg[4], false, lmp); + double beta_one = utils::numeric(FLERR, arg[5], false, lmp); + double r0_one = utils::numeric(FLERR, arg[6], false, lmp); + double cut_one = cut_global; + if (narg == 10) cut_one = utils::numeric(FLERR, arg[7], false, lmp); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + biga0[i][j] = biga0_one; + alpha[i][j] = alpha_one; + biga1[i][j] = biga1_one; + beta[i][j] = beta_one; + r0[i][j] = r0_one; + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairBornGauss::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); + + if (offset_flag) { + double dr = cut[i][j] - r0[i][j]; + offset[i][j] = + biga0[i][j] * exp(-alpha[i][j] * cut[i][j]) - biga1[i][j] * exp(-beta[i][j] * dr * dr); + } else + offset[i][j] = 0.0; + + biga0[j][i] = biga0[i][j]; + alpha[j][i] = alpha[i][j]; + biga1[j][i] = biga1[i][j]; + beta[j][i] = beta[i][j]; + r0[j][i] = r0[i][j]; + offset[j][i] = offset[i][j]; + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairBornGauss::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i, j; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j], sizeof(int), 1, fp); + if (setflag[i][j]) { + fwrite(&biga0[i][j], sizeof(double), 1, fp); + fwrite(&alpha[i][j], sizeof(double), 1, fp); + fwrite(&biga1[i][j], sizeof(double), 1, fp); + fwrite(&beta[i][j], sizeof(double), 1, fp); + fwrite(&r0[i][j], sizeof(double), 1, fp); + fwrite(&cut[i][j], sizeof(double), 1, fp); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairBornGauss::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i, j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error); + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); + if (setflag[i][j]) { + if (me == 0) { + utils::sfread(FLERR, &biga0[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &alpha[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &biga1[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &beta[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error); + } + MPI_Bcast(&biga0[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&alpha[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&biga1[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&beta[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&r0[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairBornGauss::write_restart_settings(FILE *fp) +{ + fwrite(&cut_global, sizeof(double), 1, fp); + fwrite(&offset_flag, sizeof(int), 1, fp); + fwrite(&mix_flag, sizeof(int), 1, fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairBornGauss::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error); + utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error); + } + MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairBornGauss::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp, "%d %g %g %g %g %g\n", i, biga0[i][i], alpha[i][i], biga1[i][i], beta[i][i], + r0[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairBornGauss::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp, "%d %d %g %g %g %g %g %g\n", i, j, biga0[i][j], alpha[i][j], biga1[i][j], + beta[i][j], r0[i][j], cut[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +double PairBornGauss::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, + double /*factor_coul*/, double factor_lj, double &fforce) +{ + double r, dr, aexp, bexp; + + r = sqrt(rsq); + dr = r - r0[itype][jtype]; + aexp = biga0[itype][jtype] * exp(-alpha[itype][jtype] * r); + bexp = biga1[itype][jtype] * exp(-beta[itype][jtype] * dr * dr); + + fforce = factor_lj * (alpha[itype][jtype] * aexp - 2.0 * dr * beta[itype][jtype] * bexp) / r; + return factor_lj * (aexp - bexp - offset[itype][jtype]); +} + +/* ---------------------------------------------------------------------- */ + +void *PairBornGauss::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str, "biga0") == 0) return (void *) biga0; + if (strcmp(str, "biga1") == 0) return (void *) biga1; + if (strcmp(str, "r0") == 0) return (void *) r0; + return nullptr; +} diff --git a/src/EXTRA-PAIR/pair_born_gauss.h b/src/EXTRA-PAIR/pair_born_gauss.h new file mode 100644 index 0000000000..cc3eacc702 --- /dev/null +++ b/src/EXTRA-PAIR/pair_born_gauss.h @@ -0,0 +1,56 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(born/gauss,PairBornGauss); +// clang-format on +#else +#ifndef LMP_PAIR_BORN_GAUSS_H +#define LMP_PAIR_BORN_GAUSS_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairBornGauss : public Pair { + public: + PairBornGauss(class LAMMPS *); + ~PairBornGauss() override; + + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + double init_one(int, int) override; + + void write_restart(FILE *) override; + void read_restart(FILE *) override; + void write_restart_settings(FILE *) override; + void read_restart_settings(FILE *) override; + void write_data(FILE *) override; + void write_data_all(FILE *) override; + + double single(int, int, int, int, double, double, double, double &) override; + void *extract(const char *, int &) override; + + protected: + double cut_global; + double **cut; + double **biga0, **alpha, **biga1, **beta, **r0; + double **offset; + + virtual void allocate(); +}; +} // namespace LAMMPS_NS +#endif +#endif diff --git a/src/EXTRA-PAIR/pair_lj_cut_sphere.cpp b/src/EXTRA-PAIR/pair_lj_cut_sphere.cpp new file mode 100644 index 0000000000..3f16a96666 --- /dev/null +++ b/src/EXTRA-PAIR/pair_lj_cut_sphere.cpp @@ -0,0 +1,384 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "pair_lj_cut_sphere.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "math_special.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "update.h" + +#include +#include + +using namespace LAMMPS_NS; +using MathSpecial::powint; +using MathSpecial::square; + +/* ---------------------------------------------------------------------- */ + +PairLJCutSphere::PairLJCutSphere(LAMMPS *lmp) : + Pair(lmp), rmax(nullptr), cut(nullptr), epsilon(nullptr) +{ + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairLJCutSphere::~PairLJCutSphere() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(rmax); + memory->destroy(cut); + memory->destroy(epsilon); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLJCutSphere::compute(int eflag, int vflag) +{ + int i, j, ii, jj, inum, jnum, itype, jtype; + double xtmp, ytmp, ztmp, rtmp, delx, dely, delz, evdwl, sigma, sigma6, fpair; + double rcutsq, rsq, r2inv, r6inv, forcelj, factor_lj; + int *ilist, *jlist, *numneigh, **firstneigh; + + evdwl = 0.0; + ev_init(eflag, vflag); + + double **x = atom->x; + double **f = atom->f; + double *radius = atom->radius; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + rtmp = radius[i]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + + // cutsq is maximum cutoff per type. Now compute and apply real cutoff + + sigma = 2.0 * mix_distance(rtmp, radius[j]); + rcutsq = square(cut[itype][jtype] * sigma); + if (rsq < rcutsq) { + + r2inv = 1.0 / rsq; + r6inv = r2inv * r2inv * r2inv; + sigma6 = powint(sigma, 6); + forcelj = r6inv * 24.0 * epsilon[itype][jtype] * (2.0 * sigma6 * sigma6 * r6inv - sigma6); + fpair = factor_lj * forcelj * r2inv; + + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx * fpair; + f[j][1] -= dely * fpair; + f[j][2] -= delz * fpair; + } + + if (eflag) { + evdwl = r6inv * 4.0 * epsilon[itype][jtype]; + evdwl *= sigma6 * sigma6 * r6inv - sigma6; + if (offset_flag && (rcutsq > 0.0)) { + double ratio6 = sigma6 / powint(rcutsq, 3); + evdwl -= 4.0 * epsilon[itype][jtype] * (ratio6 * ratio6 - ratio6); + } + evdwl *= factor_lj; + } + + if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz); + } + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairLJCutSphere::allocate() +{ + allocated = 1; + int n = atom->ntypes + 1; + + memory->create(setflag, n, n, "pair:setflag"); + for (int i = 1; i < n; i++) + for (int j = i; j < n; j++) setflag[i][j] = 0; + + memory->create(cutsq, n, n, "pair:cutsq"); + + memory->create(rmax, n, "pair:rmax"); + memory->create(cut, n, n, "pair:cut"); + memory->create(epsilon, n, n, "pair:epsilon"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLJCutSphere::settings(int narg, char **arg) +{ + if (narg != 1) error->all(FLERR, "Illegal pair_style command"); + + cut_global = utils::numeric(FLERR, arg[0], false, lmp); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairLJCutSphere::coeff(int narg, char **arg) +{ + if (narg < 3 || narg > 4) error->all(FLERR, "Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + + double epsilon_one = utils::numeric(FLERR, arg[2], false, lmp); + double cut_one = cut_global; + if (narg == 4) cut_one = utils::numeric(FLERR, arg[3], false, lmp); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairLJCutSphere::init_style() +{ + Pair::init_style(); + + if (!atom->radius_flag) + error->all(FLERR, "Pair style lj/cut/sphere requires atom attribute radius"); + if (mix_flag == SIXTHPOWER) + error->all(FLERR, "Pair_modify mix sixthpower is not compatible with pair style lj/cut/sphere"); + + // determine max radius per type + + int *type = atom->type; + double *radius = atom->radius; + rmax[0] = 0.0; + for (int itype = 1; itype <= atom->ntypes; ++itype) { + double rmax_one = 0.0; + for (int i = 0; i < atom->nlocal; ++i) { + if (type[i] == itype) rmax_one = MAX(rmax_one, radius[i]); + } + MPI_Allreduce(&rmax_one, &rmax[itype], 1, MPI_DOUBLE, MPI_MAX, world); + } +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairLJCutSphere::init_one(int i, int j) +{ + if (setflag[i][j] == 0) { + epsilon[i][j] = mix_energy(epsilon[i][i], epsilon[j][j], 0.0, 0.0); + cut[i][j] = mix_distance(cut[i][i], cut[j][j]); + } + + epsilon[j][i] = epsilon[i][j]; + cut[j][i] = cut[i][j]; + + // since cut is a scaled by the mixed diameter, report maximum possible cutoff. + + return cut[i][j] * 2.0 * mix_distance(rmax[i], rmax[j]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJCutSphere::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j], sizeof(int), 1, fp); + if (setflag[i][j]) { + fwrite(&epsilon[i][j], sizeof(double), 1, fp); + fwrite(&cut[i][j], sizeof(double), 1, fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJCutSphere::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i, j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error); + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); + if (setflag[i][j]) { + if (me == 0) { + utils::sfread(FLERR, &epsilon[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error); + } + MPI_Bcast(&epsilon[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJCutSphere::write_restart_settings(FILE *fp) +{ + fwrite(&cut_global, sizeof(double), 1, fp); + fwrite(&offset_flag, sizeof(int), 1, fp); + fwrite(&mix_flag, sizeof(int), 1, fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJCutSphere::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error); + utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error); + } + MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairLJCutSphere::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) fprintf(fp, "%d %g\n", i, epsilon[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairLJCutSphere::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp, "%d %d %g %g\n", i, j, epsilon[i][j], cut[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +double PairLJCutSphere::single(int i, int j, int itype, int jtype, double rsq, + double /*factor_coul*/, double factor_lj, double &fforce) +{ + double r2inv, r6inv, rcutsq, sigma, sigma6, forcelj, philj; + + sigma = 2.0 * mix_distance(atom->radius[i], atom->radius[j]); + rcutsq = square(cut[itype][jtype] * sigma); + sigma6 = powint(sigma, 6); + r2inv = 1.0 / rsq; + r6inv = r2inv * r2inv * r2inv; + forcelj = r6inv * 24.0 * epsilon[itype][jtype] * (sigma6 * sigma6 * r6inv - sigma6); + fforce = factor_lj * forcelj * r2inv; + + philj = r6inv * 4.0 * epsilon[itype][jtype] * (sigma6 * sigma6 * r6inv - sigma6); + if (offset_flag && (rcutsq > 0.0)) { + double ratio6 = sigma6 / powint(rcutsq, 3); + philj -= 4.0 * epsilon[itype][jtype] * (ratio6 * ratio6 - ratio6); + } + return factor_lj * philj; +} + +/* ---------------------------------------------------------------------- */ + +void *PairLJCutSphere::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str, "epsilon") == 0) return (void *) epsilon; + return nullptr; +} diff --git a/src/EXTRA-PAIR/pair_lj_cut_sphere.h b/src/EXTRA-PAIR/pair_lj_cut_sphere.h new file mode 100644 index 0000000000..4f2fc9785b --- /dev/null +++ b/src/EXTRA-PAIR/pair_lj_cut_sphere.h @@ -0,0 +1,57 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(lj/cut/sphere,PairLJCutSphere); +// clang-format on +#else + +#ifndef LMP_PAIR_LJ_CUT_SPHERE_H +#define LMP_PAIR_LJ_CUT_SPHERE_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairLJCutSphere : public Pair { + public: + PairLJCutSphere(class LAMMPS *); + ~PairLJCutSphere() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + void write_restart(FILE *) override; + void read_restart(FILE *) override; + void write_restart_settings(FILE *) override; + void read_restart_settings(FILE *) override; + void write_data(FILE *) override; + void write_data_all(FILE *) override; + double single(int, int, int, int, double, double, double, double &) override; + void *extract(const char *, int &) override; + + protected: + double cut_global; + double *rmax; + double **cut; + double **epsilon; + + virtual void allocate(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/EXTRA-PAIR/pair_lj_expand_sphere.cpp b/src/EXTRA-PAIR/pair_lj_expand_sphere.cpp new file mode 100644 index 0000000000..089a9deea7 --- /dev/null +++ b/src/EXTRA-PAIR/pair_lj_expand_sphere.cpp @@ -0,0 +1,416 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "pair_lj_expand_sphere.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "math_special.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "update.h" + +#include +#include + +using namespace LAMMPS_NS; +using MathSpecial::powint; +using MathSpecial::square; + +/* ---------------------------------------------------------------------- */ + +PairLJExpandSphere::PairLJExpandSphere(LAMMPS *lmp) : + Pair(lmp), rmax(nullptr), cut(nullptr), epsilon(nullptr), sigma(nullptr), lj1(nullptr), + lj2(nullptr), lj3(nullptr), lj4(nullptr) +{ + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairLJExpandSphere::~PairLJExpandSphere() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(rmax); + memory->destroy(cut); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(lj1); + memory->destroy(lj2); + memory->destroy(lj3); + memory->destroy(lj4); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLJExpandSphere::compute(int eflag, int vflag) +{ + int i, j, ii, jj, inum, jnum, itype, jtype; + double xtmp, ytmp, ztmp, rtmp, delx, dely, delz, evdwl, fpair; + double r, rshift, rshiftsq, rsq, r2inv, r6inv, forcelj, factor_lj; + int *ilist, *jlist, *numneigh, **firstneigh; + + evdwl = 0.0; + ev_init(eflag, vflag); + + double **x = atom->x; + double **f = atom->f; + double *radius = atom->radius; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + rtmp = radius[i]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + + // cutsq is maximum cutoff per type. Now compute and apply real cutoff + + r = sqrt(rsq); + rshift = r - rtmp - radius[j]; + + if (rshift < cut[itype][jtype]) { + rshiftsq = rshift * rshift; + + r2inv = 1.0 / rshiftsq; + r6inv = r2inv * r2inv * r2inv; + + forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); + fpair = factor_lj * forcelj * rshift / r; + + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx * fpair; + f[j][1] -= dely * fpair; + f[j][2] -= delz * fpair; + } + + if (eflag) { + evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]); + if (offset_flag && (rshiftsq > 0.0)) { + double ratio6 = + powint(sigma[itype][jtype] / (cut[itype][jtype] + rtmp + radius[j]), 6); + evdwl -= 4.0 * epsilon[itype][jtype] * (ratio6 * ratio6 - ratio6); + } + evdwl *= factor_lj; + } + + if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz); + } + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairLJExpandSphere::allocate() +{ + allocated = 1; + int np1 = atom->ntypes + 1; + + memory->create(setflag, np1, np1, "pair:setflag"); + for (int i = 1; i < np1; i++) + for (int j = i; j < np1; j++) setflag[i][j] = 0; + + memory->create(cutsq, np1, np1, "pair:cutsq"); + + memory->create(rmax, np1, "pair:rmax"); + memory->create(cut, np1, np1, "pair:cut"); + memory->create(epsilon, np1, np1, "pair:epsilon"); + memory->create(sigma, np1, np1, "pair:sigma"); + memory->create(lj1, np1, np1, "pair:lj1"); + memory->create(lj2, np1, np1, "pair:lj2"); + memory->create(lj3, np1, np1, "pair:lj3"); + memory->create(lj4, np1, np1, "pair:lj4"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLJExpandSphere::settings(int narg, char **arg) +{ + if (narg != 1) error->all(FLERR, "Illegal pair_style command"); + + cut_global = utils::numeric(FLERR, arg[0], false, lmp); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairLJExpandSphere::coeff(int narg, char **arg) +{ + if (narg < 4 || narg > 5) error->all(FLERR, "Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + + double epsilon_one = utils::numeric(FLERR, arg[2], false, lmp); + double sigma_one = utils::numeric(FLERR, arg[3], false, lmp); + double cut_one = cut_global; + if (narg == 5) cut_one = utils::numeric(FLERR, arg[4], false, lmp); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairLJExpandSphere::init_style() +{ + Pair::init_style(); + + if (!atom->radius_flag) + error->all(FLERR, "Pair style lj/expand/sphere requires atom attribute radius"); + + // determine max radius per type + + int *type = atom->type; + double *radius = atom->radius; + rmax[0] = 0.0; + for (int itype = 1; itype <= atom->ntypes; ++itype) { + double rmax_one = 0.0; + for (int i = 0; i < atom->nlocal; ++i) { + if (type[i] == itype) rmax_one = MAX(rmax_one, radius[i]); + } + MPI_Allreduce(&rmax_one, &rmax[itype], 1, MPI_DOUBLE, MPI_MAX, world); + } +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairLJExpandSphere::init_one(int i, int j) +{ + if (setflag[i][j] == 0) { + epsilon[i][j] = mix_energy(epsilon[i][i], epsilon[j][j], 0.0, 0.0); + sigma[i][j] = mix_distance(sigma[i][i], sigma[j][j]); + cut[i][j] = mix_distance(cut[i][i], cut[j][j]); + } + + lj1[i][j] = 48.0 * epsilon[i][j] * powint(sigma[i][j], 12); + lj2[i][j] = 24.0 * epsilon[i][j] * powint(sigma[i][j], 6); + lj3[i][j] = 4.0 * epsilon[i][j] * powint(sigma[i][j], 12); + lj4[i][j] = 4.0 * epsilon[i][j] * powint(sigma[i][j], 6); + + epsilon[j][i] = epsilon[i][j]; + sigma[j][i] = sigma[i][j]; + cut[j][i] = cut[i][j]; + + lj1[j][i] = lj1[i][j]; + lj2[j][i] = lj2[i][j]; + lj3[j][i] = lj3[i][j]; + lj4[j][i] = lj4[i][j]; + + // delta parameter is the sum of the radii + return cut[i][j] + rmax[i] + rmax[j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJExpandSphere::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j], sizeof(int), 1, fp); + if (setflag[i][j]) { + fwrite(&epsilon[i][j], sizeof(double), 1, fp); + fwrite(&sigma[i][j], sizeof(double), 1, fp); + fwrite(&cut[i][j], sizeof(double), 1, fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJExpandSphere::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i, j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error); + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); + if (setflag[i][j]) { + if (me == 0) { + utils::sfread(FLERR, &epsilon[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &sigma[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error); + } + MPI_Bcast(&epsilon[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJExpandSphere::write_restart_settings(FILE *fp) +{ + fwrite(&cut_global, sizeof(double), 1, fp); + fwrite(&offset_flag, sizeof(int), 1, fp); + fwrite(&mix_flag, sizeof(int), 1, fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJExpandSphere::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error); + utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error); + } + MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairLJExpandSphere::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) fprintf(fp, "%d %g %g\n", i, epsilon[i][i], sigma[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairLJExpandSphere::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp, "%d %d %g %g %g\n", i, j, epsilon[i][j], sigma[i][j], cut[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +double PairLJExpandSphere::single(int i, int j, int itype, int jtype, double rsq, + double /*factor_coul*/, double factor_lj, double &fforce) +{ + double r2inv, r6inv, r, rshift, rshiftsq, forcelj, philj; + double *radius = atom->radius; + + fforce = philj = 0.0; + r = sqrt(rsq); + rshift = r - radius[i] - radius[j]; + if (rshift < cut[itype][jtype]) { + rshiftsq = rshift * rshift; + r2inv = 1.0 / rshiftsq; + r6inv = r2inv * r2inv * r2inv; + forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); + fforce = factor_lj * forcelj * rshift / r; + + philj = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]); + if (offset_flag && (rshiftsq > 0.0)) { + double ratio6 = powint(sigma[itype][jtype] / (cut[itype][jtype] + radius[i] + radius[j]), 6); + philj -= 4.0 * epsilon[itype][jtype] * (ratio6 * ratio6 - ratio6); + } + } + return factor_lj * philj; +} + +/* ---------------------------------------------------------------------- */ + +void *PairLJExpandSphere::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str, "epsilon") == 0) return (void *) epsilon; + if (strcmp(str, "sigma") == 0) return (void *) sigma; + return nullptr; +} diff --git a/src/EXTRA-PAIR/pair_lj_expand_sphere.h b/src/EXTRA-PAIR/pair_lj_expand_sphere.h new file mode 100644 index 0000000000..c484bfeede --- /dev/null +++ b/src/EXTRA-PAIR/pair_lj_expand_sphere.h @@ -0,0 +1,58 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(lj/expand/sphere,PairLJExpandSphere); +// clang-format on +#else + +#ifndef LMP_PAIR_LJ_EXPAND_SPHERE_H +#define LMP_PAIR_LJ_EXPAND_SPHERE_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairLJExpandSphere : public Pair { + public: + PairLJExpandSphere(class LAMMPS *); + ~PairLJExpandSphere() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + void write_restart(FILE *) override; + void read_restart(FILE *) override; + void write_restart_settings(FILE *) override; + void read_restart_settings(FILE *) override; + void write_data(FILE *) override; + void write_data_all(FILE *) override; + double single(int, int, int, int, double, double, double, double &) override; + void *extract(const char *, int &) override; + + protected: + double cut_global; + double *rmax; + double **cut; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4; + + virtual void allocate(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index 4b7693e989..971014296d 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -138,8 +138,7 @@ void PairEAMAlloyGPU::compute(int eflag, int vflag) eam_alloy_gpu_compute_force(nullptr, eflag, vflag, eflag_atom, vflag_atom); else eam_alloy_gpu_compute_force(ilist, eflag, vflag, eflag_atom, vflag_atom); - if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) - neighbor->build_topology(); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) neighbor->build_topology(); } /* ---------------------------------------------------------------------- @@ -282,12 +281,8 @@ void PairEAMAlloyGPU::coeff(int narg, char **arg) if (!allocated) allocate(); - if (narg != 3 + atom->ntypes) error->all(FLERR, "Incorrect args for pair coefficients"); - - // ensure I,J args are * * - - if (strcmp(arg[0], "*") != 0 || strcmp(arg[1], "*") != 0) - error->all(FLERR, "Incorrect args for pair coefficients"); + if (narg != 3 + atom->ntypes) + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); // read EAM setfl file diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index 9da4e20a6f..58dcc9c868 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -138,8 +138,7 @@ void PairEAMFSGPU::compute(int eflag, int vflag) eam_fs_gpu_compute_force(nullptr, eflag, vflag, eflag_atom, vflag_atom); else eam_fs_gpu_compute_force(ilist, eflag, vflag, eflag_atom, vflag_atom); - if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) - neighbor->build_topology(); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) neighbor->build_topology(); } /* ---------------------------------------------------------------------- @@ -282,12 +281,8 @@ void PairEAMFSGPU::coeff(int narg, char **arg) if (!allocated) allocate(); - if (narg != 3 + atom->ntypes) error->all(FLERR, "Incorrect args for pair coefficients"); - - // ensure I,J args are * * - - if (strcmp(arg[0], "*") != 0 || strcmp(arg[1], "*") != 0) - error->all(FLERR, "Incorrect args for pair coefficients"); + if (narg != 3 + atom->ntypes) + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); // read EAM Finnis-Sinclair file diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp index 4cb7c7f749..155da43768 100644 --- a/src/GPU/pair_eam_gpu.cpp +++ b/src/GPU/pair_eam_gpu.cpp @@ -136,8 +136,7 @@ void PairEAMGPU::compute(int eflag, int vflag) eam_gpu_compute_force(nullptr, eflag, vflag, eflag_atom, vflag_atom); else eam_gpu_compute_force(ilist, eflag, vflag, eflag_atom, vflag_atom); - if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) - neighbor->build_topology(); + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) neighbor->build_topology(); } /* ---------------------------------------------------------------------- diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index 8ebe2d5a4c..550d2e17db 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -52,7 +52,7 @@ enum {NONE,CONSTANT,EQUAL}; /* ---------------------------------------------------------------------- */ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), idregion(nullptr), history_one(nullptr), + Fix(lmp, narg, arg), idregion(nullptr), tstr(nullptr), history_one(nullptr), fix_rigid(nullptr), mass_rigid(nullptr) { if (narg < 4) error->all(FLERR,"Illegal fix wall/gran command"); @@ -127,9 +127,6 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : // wallstyle args - idregion = nullptr; - tstr = nullptr; - if (iarg >= narg) error->all(FLERR, "Illegal fix wall/gran command"); if (strcmp(arg[iarg],"xplane") == 0) { @@ -247,13 +244,11 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : // perform initial allocation of atom-based arrays // register with Atom class - history_one = nullptr; FixWallGran::grow_arrays(atom->nmax); atom->add_callback(Atom::GROW); atom->add_callback(Atom::RESTART); nmax = 0; - mass_rigid = nullptr; // initialize history as if particle is not touching region // history_one will be a null pointer for wallstyle = REGION @@ -276,6 +271,8 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : FixWallGran::~FixWallGran() { + if (copymode) return; + // unregister callbacks to this fix from Atom class atom->delete_callback(id,Atom::GROW); @@ -323,7 +320,6 @@ void FixWallGran::init() // check for FixRigid so can extract rigid body masses - fix_rigid = nullptr; for (i = 0; i < modify->nfix; i++) if (modify->fix[i]->rigid_flag) break; if (i < modify->nfix) fix_rigid = modify->fix[i]; @@ -452,7 +448,7 @@ void FixWallGran::post_force(int /*vflag*/) } for (int i = 0; i < nlocal; i++) { - if ((!mask[i]) & groupbit) continue; + if (!(mask[i] & groupbit)) continue; dx = dy = dz = 0.0; @@ -548,7 +544,10 @@ void FixWallGran::post_force(int /*vflag*/) } } -void FixWallGran::clear_stored_contacts() { +/* ---------------------------------------------------------------------- */ + +void FixWallGran::clear_stored_contacts() +{ const int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { for (int m = 0; m < size_peratom_cols; m++) { diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp index 02cbd94510..1c2fd4bcc0 100644 --- a/src/GRANULAR/fix_wall_gran_region.cpp +++ b/src/GRANULAR/fix_wall_gran_region.cpp @@ -59,9 +59,6 @@ FixWallGranRegion::FixWallGranRegion(LAMMPS *lmp, int narg, char **arg) : memory->destroy(history_one); history_one = nullptr; - ncontact = nullptr; - walls = nullptr; - history_many = nullptr; FixWallGranRegion::grow_arrays(atom->nmax); // initialize shear history as if particle is not touching region @@ -124,10 +121,8 @@ void FixWallGranRegion::init() void FixWallGranRegion::post_force(int /*vflag*/) { int i, m, nc, iwall; - double dx, dy, dz, meff; double *forces, *torquesi; - double vwall[3]; - double w0[3] = {0.0}; + double meff, vwall[3], w0[3] = {0.0, 0.0, 0.0}; bool touchflag = false; // do not update shear history during setup @@ -195,10 +190,10 @@ void FixWallGranRegion::post_force(int /*vflag*/) } for (i = 0; i < nlocal; i++) { - if ((!mask[i]) & groupbit) continue; + if (!(mask[i] & groupbit)) continue; if (! region->match(x[i][0], x[i][1], x[i][2])) continue; - nc = region->surface(x[i][0], x[i][1], x[i][2], model->pulloff_distance(radius[i], 0.0)); + nc = region->surface(x[i][0], x[i][1], x[i][2], radius[i] + model->pulloff_distance(radius[i], 0.0)); if (nc > tmax) error->one(FLERR, "Too many wallgran/region contacts for one particle"); // shear history maintenance @@ -283,9 +278,9 @@ void FixWallGranRegion::post_force(int /*vflag*/) array_atom[i][1] = forces[0]; array_atom[i][2] = forces[1]; array_atom[i][3] = forces[2]; - array_atom[i][4] = x[i][0] - dx; - array_atom[i][5] = x[i][1] - dy; - array_atom[i][6] = x[i][2] - dz; + array_atom[i][4] = x[i][0] - model->dx[0]; + array_atom[i][5] = x[i][1] - model->dx[1]; + array_atom[i][6] = x[i][2] - model->dx[2]; array_atom[i][7] = radius[i]; } } diff --git a/src/GRANULAR/gran_sub_mod.cpp b/src/GRANULAR/gran_sub_mod.cpp index 5650f4f45a..bf945523dd 100644 --- a/src/GRANULAR/gran_sub_mod.cpp +++ b/src/GRANULAR/gran_sub_mod.cpp @@ -1,4 +1,3 @@ -// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -23,7 +22,6 @@ #include "gran_sub_mod.h" #include "error.h" -#include "utils.h" using namespace LAMMPS_NS; using namespace Granular_NS; @@ -42,7 +40,7 @@ GranSubMod::GranSubMod(class GranularModel *gm, LAMMPS *lmp) : Pointers(lmp) allow_cohesion = 1; beyond_contact = 0; num_coeffs = 0; - area_flag = 0; + contact_radius_flag = 0; nondefault_history_transfer = 0; transfer_history_factor = nullptr; @@ -53,8 +51,8 @@ GranSubMod::GranSubMod(class GranularModel *gm, LAMMPS *lmp) : Pointers(lmp) GranSubMod::~GranSubMod() { - if (allocated) delete [] coeffs; - delete [] transfer_history_factor; + if (allocated) delete[] coeffs; + delete[] transfer_history_factor; } /* ---------------------------------------------------------------------- */ @@ -67,10 +65,9 @@ void GranSubMod::allocate_coeffs() /* ---------------------------------------------------------------------- */ -void GranSubMod::mix_coeffs(double* icoeffs, double* jcoeffs) +void GranSubMod::mix_coeffs(double *icoeffs, double *jcoeffs) { - for (int i = 0; i < num_coeffs; i++) - coeffs[i] = mix_geom(icoeffs[i], jcoeffs[i]); + for (int i = 0; i < num_coeffs; i++) coeffs[i] = mix_geom(icoeffs[i], jcoeffs[i]); coeffs_to_local(); } @@ -78,8 +75,7 @@ void GranSubMod::mix_coeffs(double* icoeffs, double* jcoeffs) mixing of Young's modulus (E) ------------------------------------------------------------------------- */ -double GranSubMod::mix_stiffnessE(double E1, double E2, - double poiss1, double poiss2) +double GranSubMod::mix_stiffnessE(double E1, double E2, double poiss1, double poiss2) { double factor1 = (1 - poiss1 * poiss1) / E1; double factor2 = (1 - poiss2 * poiss2) / E2; @@ -90,8 +86,7 @@ double GranSubMod::mix_stiffnessE(double E1, double E2, mixing of shear modulus (G) ------------------------------------------------------------------------ */ -double GranSubMod::mix_stiffnessG(double E1, double E2, - double poiss1, double poiss2) +double GranSubMod::mix_stiffnessG(double E1, double E2, double poiss1, double poiss2) { double factor1 = 2 * (2 - poiss1) * (1 + poiss1) / E1; double factor2 = 2 * (2 - poiss2) * (1 + poiss2) / E2; @@ -126,3 +121,10 @@ double GranSubMod::mix_geom(double val1, double val2) { return sqrt(val1 * val2); } + +/* ---------------------------------------------------------------------- */ + +double GranSubMod::mix_mean(double val1, double val2) +{ + return 0.5 * (val1 + val2); +} diff --git a/src/GRANULAR/gran_sub_mod.h b/src/GRANULAR/gran_sub_mod.h index a8bc430857..2524565332 100644 --- a/src/GRANULAR/gran_sub_mod.h +++ b/src/GRANULAR/gran_sub_mod.h @@ -23,7 +23,7 @@ namespace Granular_NS { class GranSubMod : protected Pointers { public: GranSubMod(class GranularModel *, class LAMMPS *); - virtual ~GranSubMod(); + ~GranSubMod() override; int num_coeffs; double *coeffs; @@ -40,9 +40,9 @@ class GranSubMod : protected Pointers { double *transfer_history_factor; int history_index; - int beyond_contact; // If the sub model contact extends beyond overlap - int allow_cohesion; // If the sub model works with a cohesive normal force - int area_flag; // If the sub model requires area + int beyond_contact; // If the sub model contact extends beyond overlap + int allow_cohesion; // If the sub model works with a cohesive normal force + int contact_radius_flag; // If the sub model requires contact radius GranularModel *gm; @@ -54,6 +54,7 @@ class GranSubMod : protected Pointers { double mix_stiffnessE_wall(double, double); double mix_stiffnessG_wall(double, double); double mix_geom(double, double); + double mix_mean(double, double); }; } // namespace GranularModel diff --git a/src/GRANULAR/gran_sub_mod_damping.cpp b/src/GRANULAR/gran_sub_mod_damping.cpp index 820d552679..7d6a02b8f0 100644 --- a/src/GRANULAR/gran_sub_mod_damping.cpp +++ b/src/GRANULAR/gran_sub_mod_damping.cpp @@ -1,4 +1,3 @@ -// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -13,13 +12,17 @@ ------------------------------------------------------------------------- */ #include "gran_sub_mod_damping.h" + #include "gran_sub_mod_normal.h" #include "granular_model.h" #include "math_special.h" using namespace LAMMPS_NS; using namespace Granular_NS; -using namespace MathSpecial; + +using MathSpecial::cube; +using MathSpecial::powint; +using MathSpecial::square; /* ---------------------------------------------------------------------- Default damping model @@ -31,14 +34,17 @@ GranSubModDamping::GranSubModDamping(GranularModel *gm, LAMMPS *lmp) : GranSubMo void GranSubModDamping::init() { - damp = gm->normal_model->damp; + damp = gm->normal_model->get_damp(); } /* ---------------------------------------------------------------------- No model ------------------------------------------------------------------------- */ -GranSubModDampingNone::GranSubModDampingNone(GranularModel *gm, LAMMPS *lmp) : GranSubModDamping(gm, lmp) {} +GranSubModDampingNone::GranSubModDampingNone(GranularModel *gm, LAMMPS *lmp) : + GranSubModDamping(gm, lmp) +{ +} /* ---------------------------------------------------------------------- */ @@ -52,7 +58,10 @@ double GranSubModDampingNone::calculate_forces() Velocity damping ------------------------------------------------------------------------- */ -GranSubModDampingVelocity::GranSubModDampingVelocity(GranularModel *gm, LAMMPS *lmp) : GranSubModDamping(gm, lmp) {} +GranSubModDampingVelocity::GranSubModDampingVelocity(GranularModel *gm, LAMMPS *lmp) : + GranSubModDamping(gm, lmp) +{ +} /* ---------------------------------------------------------------------- */ @@ -66,7 +75,10 @@ double GranSubModDampingVelocity::calculate_forces() Mass velocity damping ------------------------------------------------------------------------- */ -GranSubModDampingMassVelocity::GranSubModDampingMassVelocity(GranularModel *gm, LAMMPS *lmp) : GranSubModDamping(gm, lmp) {} +GranSubModDampingMassVelocity::GranSubModDampingMassVelocity(GranularModel *gm, LAMMPS *lmp) : + GranSubModDamping(gm, lmp) +{ +} /* ---------------------------------------------------------------------- */ @@ -80,16 +92,17 @@ double GranSubModDampingMassVelocity::calculate_forces() Default, viscoelastic damping ------------------------------------------------------------------------- */ -GranSubModDampingViscoelastic::GranSubModDampingViscoelastic(GranularModel *gm, LAMMPS *lmp) : GranSubModDamping(gm, lmp) +GranSubModDampingViscoelastic::GranSubModDampingViscoelastic(GranularModel *gm, LAMMPS *lmp) : + GranSubModDamping(gm, lmp) { - area_flag = 1; + contact_radius_flag = 1; } /* ---------------------------------------------------------------------- */ double GranSubModDampingViscoelastic::calculate_forces() { - damp_prefactor = damp * gm->meff * gm->area; + damp_prefactor = damp * gm->meff * gm->contact_radius; return -damp_prefactor * gm->vnnr; } @@ -97,7 +110,8 @@ double GranSubModDampingViscoelastic::calculate_forces() Tsuji damping ------------------------------------------------------------------------- */ -GranSubModDampingTsuji::GranSubModDampingTsuji(GranularModel *gm, LAMMPS *lmp) : GranSubModDamping(gm, lmp) +GranSubModDampingTsuji::GranSubModDampingTsuji(GranularModel *gm, LAMMPS *lmp) : + GranSubModDamping(gm, lmp) { allow_cohesion = 0; } @@ -106,10 +120,10 @@ GranSubModDampingTsuji::GranSubModDampingTsuji(GranularModel *gm, LAMMPS *lmp) : void GranSubModDampingTsuji::init() { - double tmp = gm->normal_model->damp; + double tmp = gm->normal_model->get_damp(); damp = 1.2728 - 4.2783 * tmp + 11.087 * square(tmp); damp += -22.348 * cube(tmp) + 27.467 * powint(tmp, 4); - damp += -18.022 * powint(tmp, 5) + 4.8218 * powint(tmp,6); + damp += -18.022 * powint(tmp, 5) + 4.8218 * powint(tmp, 6); } /* ---------------------------------------------------------------------- */ diff --git a/src/GRANULAR/gran_sub_mod_damping.h b/src/GRANULAR/gran_sub_mod_damping.h index 5d245c384d..db5bb43ca5 100644 --- a/src/GRANULAR/gran_sub_mod_damping.h +++ b/src/GRANULAR/gran_sub_mod_damping.h @@ -13,25 +13,11 @@ #ifdef GRAN_SUB_MOD_CLASS // clang-format off -GranSubModStyle(none, - GranSubModDampingNone, - DAMPING); - -GranSubModStyle(velocity, - GranSubModDampingVelocity, - DAMPING); - -GranSubModStyle(mass_velocity, - GranSubModDampingMassVelocity, - DAMPING); - -GranSubModStyle(viscoelastic, - GranSubModDampingViscoelastic, - DAMPING); - -GranSubModStyle(tsuji, - GranSubModDampingTsuji, - DAMPING); +GranSubModStyle(none,GranSubModDampingNone,DAMPING); +GranSubModStyle(velocity,GranSubModDampingVelocity,DAMPING); +GranSubModStyle(mass_velocity,GranSubModDampingMassVelocity,DAMPING); +GranSubModStyle(viscoelastic,GranSubModDampingViscoelastic,DAMPING); +GranSubModStyle(tsuji,GranSubModDampingTsuji,DAMPING); // clang-format on #else @@ -44,58 +30,59 @@ GranSubModStyle(tsuji, namespace LAMMPS_NS { namespace Granular_NS { -class GranSubModDamping : public GranSubMod { - public: - GranSubModDamping(class GranularModel *, class LAMMPS *); - ~GranSubModDamping() {}; - virtual void init(); - virtual double calculate_forces() = 0; - double damp_prefactor; // Used by tangential models - protected: - double damp; -}; + class GranSubModDamping : public GranSubMod { + public: + GranSubModDamping(class GranularModel *, class LAMMPS *); + void init() override; + virtual double calculate_forces() = 0; + double get_damp_prefactor() const { return damp_prefactor; } -/* ---------------------------------------------------------------------- */ + protected: + double damp_prefactor; + double damp; + }; -class GranSubModDampingNone : public GranSubModDamping { - public: - GranSubModDampingNone(class GranularModel *, class LAMMPS *); - void init() override {}; - double calculate_forces(); -}; + /* ---------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- */ + class GranSubModDampingNone : public GranSubModDamping { + public: + GranSubModDampingNone(class GranularModel *, class LAMMPS *); + void init() override{}; + double calculate_forces() override; + }; -class GranSubModDampingVelocity : public GranSubModDamping { - public: - GranSubModDampingVelocity(class GranularModel *, class LAMMPS *); - double calculate_forces(); -}; + /* ---------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- */ + class GranSubModDampingVelocity : public GranSubModDamping { + public: + GranSubModDampingVelocity(class GranularModel *, class LAMMPS *); + double calculate_forces() override; + }; -class GranSubModDampingMassVelocity : public GranSubModDamping { - public: - GranSubModDampingMassVelocity(class GranularModel *, class LAMMPS *); - double calculate_forces(); -}; + /* ---------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- */ + class GranSubModDampingMassVelocity : public GranSubModDamping { + public: + GranSubModDampingMassVelocity(class GranularModel *, class LAMMPS *); + double calculate_forces() override; + }; -class GranSubModDampingViscoelastic : public GranSubModDamping { - public: - GranSubModDampingViscoelastic(class GranularModel *, class LAMMPS *); - double calculate_forces(); -}; + /* ---------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- */ + class GranSubModDampingViscoelastic : public GranSubModDamping { + public: + GranSubModDampingViscoelastic(class GranularModel *, class LAMMPS *); + double calculate_forces() override; + }; -class GranSubModDampingTsuji : public GranSubModDamping { - public: - GranSubModDampingTsuji(class GranularModel *, class LAMMPS *); - void init() override; - double calculate_forces(); -}; + /* ---------------------------------------------------------------------- */ + + class GranSubModDampingTsuji : public GranSubModDamping { + public: + GranSubModDampingTsuji(class GranularModel *, class LAMMPS *); + void init() override; + double calculate_forces() override; + }; } // namespace Granular_NS } // namespace LAMMPS_NS diff --git a/src/GRANULAR/gran_sub_mod_heat.cpp b/src/GRANULAR/gran_sub_mod_heat.cpp index 02a18117ff..75dcd30b73 100644 --- a/src/GRANULAR/gran_sub_mod_heat.cpp +++ b/src/GRANULAR/gran_sub_mod_heat.cpp @@ -1,4 +1,3 @@ -// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -13,12 +12,16 @@ ------------------------------------------------------------------------- */ #include "gran_sub_mod_heat.h" -#include "granular_model.h" + #include "error.h" +#include "granular_model.h" +#include "math_const.h" using namespace LAMMPS_NS; using namespace Granular_NS; +using MathConst::MY_PI; + /* ---------------------------------------------------------------------- Default heat conduction ------------------------------------------------------------------------- */ @@ -45,7 +48,7 @@ double GranSubModHeatNone::calculate_heat() GranSubModHeatArea::GranSubModHeatArea(GranularModel *gm, LAMMPS *lmp) : GranSubModHeat(gm, lmp) { num_coeffs = 1; - area_flag = 1; + contact_radius_flag = 1; } /* ---------------------------------------------------------------------- */ @@ -61,5 +64,5 @@ void GranSubModHeatArea::coeffs_to_local() double GranSubModHeatArea::calculate_heat() { - return conductivity * gm->area * (gm->Tj - gm->Ti); + return conductivity * MY_PI * gm->contact_radius * gm->contact_radius * (gm->Tj - gm->Ti); } diff --git a/src/GRANULAR/gran_sub_mod_heat.h b/src/GRANULAR/gran_sub_mod_heat.h index ca7e82313a..8e5dc2693d 100644 --- a/src/GRANULAR/gran_sub_mod_heat.h +++ b/src/GRANULAR/gran_sub_mod_heat.h @@ -13,13 +13,8 @@ #ifdef GRAN_SUB_MOD_CLASS // clang-format off -GranSubModStyle(none, - GranSubModHeatNone, - HEAT); - -GranSubModStyle(area, - GranSubModHeatArea, - HEAT); +GranSubModStyle(none,GranSubModHeatNone,HEAT); +GranSubModStyle(area,GranSubModHeatArea,HEAT); // clang-format on #else @@ -31,31 +26,31 @@ GranSubModStyle(area, namespace LAMMPS_NS { namespace Granular_NS { -class GranSubModHeat : public GranSubMod { - public: - GranSubModHeat(class GranularModel *, class LAMMPS *); - ~GranSubModHeat() {}; - virtual double calculate_heat() = 0; -}; + class GranSubModHeat : public GranSubMod { + public: + GranSubModHeat(class GranularModel *, class LAMMPS *); + virtual double calculate_heat() = 0; + }; -/* ---------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- */ -class GranSubModHeatNone : public GranSubModHeat { - public: - GranSubModHeatNone(class GranularModel *, class LAMMPS *); - double calculate_heat(); -}; + class GranSubModHeatNone : public GranSubModHeat { + public: + GranSubModHeatNone(class GranularModel *, class LAMMPS *); + double calculate_heat() override; + }; -/* ---------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- */ -class GranSubModHeatArea : public GranSubModHeat { - public: - GranSubModHeatArea(class GranularModel *, class LAMMPS *); - void coeffs_to_local() override; - double calculate_heat(); - protected: - double conductivity; -}; + class GranSubModHeatArea : public GranSubModHeat { + public: + GranSubModHeatArea(class GranularModel *, class LAMMPS *); + void coeffs_to_local() override; + double calculate_heat() override; + + protected: + double conductivity; + }; } // namespace Granular_NS } // namespace LAMMPS_NS diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index d10c984a51..fcd9cdd27f 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -1,4 +1,3 @@ -// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -13,21 +12,22 @@ ------------------------------------------------------------------------- */ #include "gran_sub_mod_normal.h" -#include "granular_model.h" #include "error.h" +#include "granular_model.h" #include "math_const.h" using namespace LAMMPS_NS; using namespace Granular_NS; -using namespace MathConst; -#define PI27SQ 266.47931882941264802866 // 27*PI**2 -#define THREEROOT3 5.19615242270663202362 // 3*sqrt(3) -#define SIXROOT6 14.69693845669906728801 // 6*sqrt(6) -#define INVROOT6 0.40824829046386307274 // 1/sqrt(6) -#define FOURTHIRDS (4.0/3.0) // 4/3 -#define ONETHIRD (1.0/3.0) // 1/3 -#define THREEQUARTERS 0.75 // 3/4 +using MathConst::MY_2PI; +using MathConst::MY_PI; + +static constexpr double PI27SQ = 266.47931882941264802866; // 27*PI**2 +static constexpr double THREEROOT3 = 5.19615242270663202362; // 3*sqrt(3) +static constexpr double SIXROOT6 = 14.69693845669906728801; // 6*sqrt(6) +static constexpr double INVROOT6 = 0.40824829046386307274; // 1/sqrt(6) +static constexpr double FOURTHIRDS = (4.0 / 3.0); // 4/3 +static constexpr double JKRPREFIX = 1.2277228507842888; // cbrt(3*PI**2/16) /* ---------------------------------------------------------------------- Default normal model @@ -49,15 +49,15 @@ bool GranSubModNormal::touch() /* ---------------------------------------------------------------------- */ -double GranSubModNormal::pulloff_distance(double radi, double radj) +double GranSubModNormal::pulloff_distance(double /*radi*/, double /*radj*/) { - //called outside of compute(), do not assume correct geometry defined in contact - return radi + radj; + // called outside of compute(), do not assume correct geometry defined in contact + return 0.0; } /* ---------------------------------------------------------------------- */ -double GranSubModNormal::calculate_area() +double GranSubModNormal::calculate_contact_radius() { return sqrt(gm->dR); } @@ -73,7 +73,10 @@ void GranSubModNormal::set_fncrit() No model ------------------------------------------------------------------------- */ -GranSubModNormalNone::GranSubModNormalNone(GranularModel *gm, LAMMPS *lmp) : GranSubModNormal(gm, lmp) {} +GranSubModNormalNone::GranSubModNormalNone(GranularModel *gm, LAMMPS *lmp) : + GranSubModNormal(gm, lmp) +{ +} /* ---------------------------------------------------------------------- */ @@ -86,7 +89,8 @@ double GranSubModNormalNone::calculate_forces() Hookean normal force ------------------------------------------------------------------------- */ -GranSubModNormalHooke::GranSubModNormalHooke(GranularModel *gm, LAMMPS *lmp) : GranSubModNormal(gm, lmp) +GranSubModNormalHooke::GranSubModNormalHooke(GranularModel *gm, LAMMPS *lmp) : + GranSubModNormal(gm, lmp) { num_coeffs = 2; } @@ -112,10 +116,11 @@ double GranSubModNormalHooke::calculate_forces() Hertzian normal force ------------------------------------------------------------------------- */ -GranSubModNormalHertz::GranSubModNormalHertz(GranularModel *gm, LAMMPS *lmp) : GranSubModNormal(gm, lmp) +GranSubModNormalHertz::GranSubModNormalHertz(GranularModel *gm, LAMMPS *lmp) : + GranSubModNormal(gm, lmp) { num_coeffs = 2; - area_flag = 1; + contact_radius_flag = 1; } /* ---------------------------------------------------------------------- */ @@ -132,18 +137,19 @@ void GranSubModNormalHertz::coeffs_to_local() double GranSubModNormalHertz::calculate_forces() { - return k * gm->area * gm->delta; + return k * gm->contact_radius * gm->delta; } /* ---------------------------------------------------------------------- Hertzian normal force with material properties ------------------------------------------------------------------------- */ -GranSubModNormalHertzMaterial::GranSubModNormalHertzMaterial(GranularModel *gm, LAMMPS *lmp) : GranSubModNormalHertz(gm, lmp) +GranSubModNormalHertzMaterial::GranSubModNormalHertzMaterial(GranularModel *gm, LAMMPS *lmp) : + GranSubModNormalHertz(gm, lmp) { material_properties = 1; num_coeffs = 3; - area_flag = 1; + contact_radius_flag = 1; } /* ---------------------------------------------------------------------- */ @@ -164,9 +170,9 @@ void GranSubModNormalHertzMaterial::coeffs_to_local() /* ---------------------------------------------------------------------- */ -void GranSubModNormalHertzMaterial::mix_coeffs(double* icoeffs, double* jcoeffs) +void GranSubModNormalHertzMaterial::mix_coeffs(double *icoeffs, double *jcoeffs) { - coeffs[0] = mix_stiffnessE(icoeffs[0], jcoeffs[0],icoeffs[2], jcoeffs[2]); + coeffs[0] = mix_stiffnessE(icoeffs[0], jcoeffs[0], icoeffs[2], jcoeffs[2]); coeffs[1] = mix_geom(icoeffs[1], jcoeffs[1]); coeffs[2] = mix_geom(icoeffs[2], jcoeffs[2]); coeffs_to_local(); @@ -181,7 +187,7 @@ GranSubModNormalDMT::GranSubModNormalDMT(GranularModel *gm, LAMMPS *lmp) : GranS material_properties = 1; cohesive_flag = 1; num_coeffs = 4; - area_flag = 1; + contact_radius_flag = 1; } /* ---------------------------------------------------------------------- */ @@ -203,9 +209,9 @@ void GranSubModNormalDMT::coeffs_to_local() /* ---------------------------------------------------------------------- */ -void GranSubModNormalDMT::mix_coeffs(double* icoeffs, double* jcoeffs) +void GranSubModNormalDMT::mix_coeffs(double *icoeffs, double *jcoeffs) { - coeffs[0] = mix_stiffnessE(icoeffs[0], jcoeffs[0],icoeffs[2], jcoeffs[2]); + coeffs[0] = mix_stiffnessE(icoeffs[0], jcoeffs[0], icoeffs[2], jcoeffs[2]); coeffs[1] = mix_geom(icoeffs[1], jcoeffs[1]); coeffs[2] = mix_geom(icoeffs[2], jcoeffs[2]); coeffs[3] = mix_geom(icoeffs[3], jcoeffs[3]); @@ -216,8 +222,8 @@ void GranSubModNormalDMT::mix_coeffs(double* icoeffs, double* jcoeffs) double GranSubModNormalDMT::calculate_forces() { - Fne = k * gm->area * gm->delta; - F_pulloff = 4.0 * MathConst::MY_PI * cohesion * gm->Reff; + Fne = k * gm->contact_radius * gm->delta; + F_pulloff = 4.0 * MY_PI * cohesion * gm->Reff; Fne -= F_pulloff; return Fne; } @@ -239,7 +245,7 @@ GranSubModNormalJKR::GranSubModNormalJKR(GranularModel *gm, LAMMPS *lmp) : GranS cohesive_flag = 1; beyond_contact = 1; num_coeffs = 4; - area_flag = 1; + contact_radius_flag = 1; } /* ---------------------------------------------------------------------- */ @@ -264,9 +270,9 @@ void GranSubModNormalJKR::coeffs_to_local() /* ---------------------------------------------------------------------- */ -void GranSubModNormalJKR::mix_coeffs(double* icoeffs, double* jcoeffs) +void GranSubModNormalJKR::mix_coeffs(double *icoeffs, double *jcoeffs) { - coeffs[0] = mix_stiffnessE(icoeffs[0], jcoeffs[0],icoeffs[2], jcoeffs[2]); + coeffs[0] = mix_stiffnessE(icoeffs[0], jcoeffs[0], icoeffs[2], jcoeffs[2]); coeffs[1] = mix_geom(icoeffs[1], jcoeffs[1]); coeffs[2] = mix_geom(icoeffs[2], jcoeffs[2]); coeffs[3] = mix_geom(icoeffs[3], jcoeffs[3]); @@ -277,14 +283,13 @@ void GranSubModNormalJKR::mix_coeffs(double* icoeffs, double* jcoeffs) bool GranSubModNormalJKR::touch() { - double area_at_pulloff, R2, delta_pulloff, dist_pulloff; + double delta_pulloff, dist_pulloff; bool touchflag; if (gm->touch) { - R2 = gm->Reff * gm->Reff; - area_at_pulloff = cbrt(9.0 * MY_PI * cohesion * R2 / (4.0 * Emix)); - delta_pulloff = area_at_pulloff * area_at_pulloff / gm->Reff - 2.0 * sqrt(MY_PI * cohesion * area_at_pulloff / Emix); - dist_pulloff = gm->radsum - delta_pulloff; + // delta_pulloff defined as positive so center-to-center separation is > radsum + delta_pulloff = JKRPREFIX * cbrt(gm->Reff * cohesion * cohesion / (Emix * Emix)); + dist_pulloff = gm->radsum + delta_pulloff; touchflag = gm->rsq < (dist_pulloff * dist_pulloff); } else { touchflag = gm->rsq < (gm->radsum * gm->radsum); @@ -299,18 +304,17 @@ bool GranSubModNormalJKR::touch() double GranSubModNormalJKR::pulloff_distance(double radi, double radj) { - double area_at_pulloff, Reff_tmp; + double Reff_tmp; - Reff_tmp = radi * radj / (radi + radj); // May not be defined + Reff_tmp = radi * radj / (radi + radj); // May not be defined if (Reff_tmp <= 0) return 0; - - area_at_pulloff = cbrt(9.0 * MY_PI * cohesion * Reff_tmp * Reff_tmp / (4.0 * Emix)); - return area_at_pulloff * area_at_pulloff / Reff_tmp - 2.0 * sqrt(MY_PI * cohesion * area_at_pulloff / Emix); + // Defined as positive so center-to-center separation is > radsum + return JKRPREFIX * cbrt(Reff_tmp * cohesion * cohesion / (Emix * Emix)); } /* ---------------------------------------------------------------------- */ -double GranSubModNormalJKR::calculate_area() +double GranSubModNormalJKR::calculate_contact_radius() { double R2, dR2, t0, t1, t2, t3, t4, t5, t6; double sqrt1, sqrt2, sqrt3; @@ -338,8 +342,9 @@ double GranSubModNormalJKR::calculate_area() double GranSubModNormalJKR::calculate_forces() { double a2; - a2 = gm->area * gm->area; - Fne = k * gm->area * a2 / gm->Reff - MY_2PI * a2 * sqrt(4.0 * cohesion * Emix / (MY_PI * gm->area)); + a2 = gm->contact_radius * gm->contact_radius; + Fne = k * gm->contact_radius * a2 / gm->Reff - + MY_2PI * a2 * sqrt(4.0 * cohesion * Emix / (MY_PI * gm->contact_radius)); F_pulloff = 3.0 * MY_PI * cohesion * gm->Reff; return Fne; diff --git a/src/GRANULAR/gran_sub_mod_normal.h b/src/GRANULAR/gran_sub_mod_normal.h index 7dd9f82349..7fb4a259e0 100644 --- a/src/GRANULAR/gran_sub_mod_normal.h +++ b/src/GRANULAR/gran_sub_mod_normal.h @@ -13,29 +13,12 @@ #ifdef GRAN_SUB_MOD_CLASS // clang-format off -GranSubModStyle(none, - GranSubModNormalNone, - NORMAL); - -GranSubModStyle(hooke, - GranSubModNormalHooke, - NORMAL); - -GranSubModStyle(hertz, - GranSubModNormalHertz, - NORMAL); - -GranSubModStyle(hertz/material, - GranSubModNormalHertzMaterial, - NORMAL); - -GranSubModStyle(dmt, - GranSubModNormalDMT, - NORMAL); - -GranSubModStyle(jkr, - GranSubModNormalJKR, - NORMAL); +GranSubModStyle(none,GranSubModNormalNone,NORMAL); +GranSubModStyle(hooke,GranSubModNormalHooke,NORMAL); +GranSubModStyle(hertz,GranSubModNormalHertz,NORMAL); +GranSubModStyle(hertz/material,GranSubModNormalHertzMaterial,NORMAL); +GranSubModStyle(dmt,GranSubModNormalDMT,NORMAL); +GranSubModStyle(jkr,GranSubModNormalJKR,NORMAL); // clang-format on #else @@ -46,91 +29,103 @@ GranSubModStyle(jkr, namespace LAMMPS_NS { namespace Granular_NS { + class GranSubModNormal : public GranSubMod { + public: + GranSubModNormal(class GranularModel *, class LAMMPS *); + virtual bool touch(); + virtual double pulloff_distance(double, double); + virtual double calculate_contact_radius(); + virtual double calculate_forces() = 0; -class GranSubModNormal : public GranSubMod { - public: - GranSubModNormal(class GranularModel *, class LAMMPS *); - ~GranSubModNormal() {}; - virtual bool touch(); - virtual double pulloff_distance(double, double); - virtual double calculate_area(); - virtual double calculate_forces() = 0; - virtual void set_fncrit(); - double damp; // argument historically needed by damping - double Emod, poiss; - double Fncrit; - int material_properties, cohesive_flag; -}; + double get_cohesive_flag() const { return cohesive_flag; } + double get_damp() const { return damp; } + double get_emod() const { return Emod; } + double get_fncrit() const { return Fncrit; } + int get_material_properties() const { return material_properties; } + double get_poiss() const { return poiss; } -/* ---------------------------------------------------------------------- */ + virtual void set_fncrit(); -class GranSubModNormalNone : public GranSubModNormal { - public: - GranSubModNormalNone(class GranularModel *, class LAMMPS *); - double calculate_forces(); -}; + protected: + double damp; // argument historically needed by damping + double Emod, poiss; + double Fncrit; + int material_properties, cohesive_flag; + }; -/* ---------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- */ -class GranSubModNormalHooke : public GranSubModNormal { - public: - GranSubModNormalHooke(class GranularModel *, class LAMMPS *); - void coeffs_to_local() override; - double calculate_forces(); - protected: - double k; -}; + class GranSubModNormalNone : public GranSubModNormal { + public: + GranSubModNormalNone(class GranularModel *, class LAMMPS *); + double calculate_forces() override; + }; -/* ---------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- */ -class GranSubModNormalHertz : public GranSubModNormal { - public: - GranSubModNormalHertz(class GranularModel *, class LAMMPS *); - void coeffs_to_local() override; - double calculate_forces(); - protected: - double k; -}; + class GranSubModNormalHooke : public GranSubModNormal { + public: + GranSubModNormalHooke(class GranularModel *, class LAMMPS *); + void coeffs_to_local() override; + double calculate_forces() override; -/* ---------------------------------------------------------------------- */ + protected: + double k; + }; -class GranSubModNormalHertzMaterial : public GranSubModNormalHertz { - public: - GranSubModNormalHertzMaterial(class GranularModel *, class LAMMPS *); - void coeffs_to_local() override; - void mix_coeffs(double*, double*) override; -}; + /* ---------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- */ + class GranSubModNormalHertz : public GranSubModNormal { + public: + GranSubModNormalHertz(class GranularModel *, class LAMMPS *); + void coeffs_to_local() override; + double calculate_forces() override; -class GranSubModNormalDMT : public GranSubModNormal { - public: - GranSubModNormalDMT(class GranularModel *, class LAMMPS *); - void coeffs_to_local() override; - void mix_coeffs(double*, double*) override; - double calculate_forces(); - void set_fncrit() override; - protected: - double k, cohesion; - double F_pulloff, Fne; -}; + protected: + double k; + }; -/* ---------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- */ -class GranSubModNormalJKR : public GranSubModNormal { - public: - GranSubModNormalJKR(class GranularModel *, class LAMMPS *); - void coeffs_to_local() override; - void mix_coeffs(double*, double*) override; - bool touch() override; - double pulloff_distance(double, double) override; - double calculate_area() override; - double calculate_forces(); - void set_fncrit() override; - protected: - double k, cohesion; - double Emix, F_pulloff, Fne; -}; + class GranSubModNormalHertzMaterial : public GranSubModNormalHertz { + public: + GranSubModNormalHertzMaterial(class GranularModel *, class LAMMPS *); + void coeffs_to_local() override; + void mix_coeffs(double *, double *) override; + }; + + /* ---------------------------------------------------------------------- */ + + class GranSubModNormalDMT : public GranSubModNormal { + public: + GranSubModNormalDMT(class GranularModel *, class LAMMPS *); + void coeffs_to_local() override; + void mix_coeffs(double *, double *) override; + double calculate_forces() override; + void set_fncrit() override; + + protected: + double k, cohesion; + double F_pulloff, Fne; + }; + + /* ---------------------------------------------------------------------- */ + + class GranSubModNormalJKR : public GranSubModNormal { + public: + GranSubModNormalJKR(class GranularModel *, class LAMMPS *); + void coeffs_to_local() override; + void mix_coeffs(double *, double *) override; + bool touch() override; + double pulloff_distance(double, double) override; + double calculate_contact_radius() override; + double calculate_forces() override; + void set_fncrit() override; + + protected: + double k, cohesion; + double Emix, F_pulloff, Fne; + }; } // namespace Granular_NS } // namespace LAMMPS_NS diff --git a/src/GRANULAR/gran_sub_mod_rolling.cpp b/src/GRANULAR/gran_sub_mod_rolling.cpp index c1dc53fcc8..554aa7ab63 100644 --- a/src/GRANULAR/gran_sub_mod_rolling.cpp +++ b/src/GRANULAR/gran_sub_mod_rolling.cpp @@ -1,4 +1,3 @@ -// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -12,19 +11,18 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "gran_sub_mod_normal.h" #include "gran_sub_mod_rolling.h" -#include "granular_model.h" + #include "error.h" -#include "math_const.h" +#include "gran_sub_mod_normal.h" +#include "granular_model.h" #include "math_extra.h" using namespace LAMMPS_NS; using namespace Granular_NS; -using namespace MathConst; using namespace MathExtra; -#define EPSILON 1e-10 +static constexpr double EPSILON = 1e-10; /* ---------------------------------------------------------------------- Default rolling friction model @@ -36,13 +34,17 @@ GranSubModRolling::GranSubModRolling(GranularModel *gm, LAMMPS *lmp) : GranSubMo No model ------------------------------------------------------------------------- */ -GranSubModRollingNone::GranSubModRollingNone(GranularModel *gm, LAMMPS *lmp) : GranSubModRolling(gm, lmp) {} +GranSubModRollingNone::GranSubModRollingNone(GranularModel *gm, LAMMPS *lmp) : + GranSubModRolling(gm, lmp) +{ +} /* ---------------------------------------------------------------------- SDS rolling friction model ------------------------------------------------------------------------- */ -GranSubModRollingSDS::GranSubModRollingSDS(GranularModel *gm, LAMMPS *lmp) : GranSubModRolling(gm, lmp) +GranSubModRollingSDS::GranSubModRollingSDS(GranularModel *gm, LAMMPS *lmp) : + GranSubModRolling(gm, lmp) { num_coeffs = 3; size_history = 3; @@ -56,8 +58,7 @@ void GranSubModRollingSDS::coeffs_to_local() gamma = coeffs[1]; mu = coeffs[2]; - if (k < 0.0 || mu < 0.0 || gamma < 0.0) - error->all(FLERR, "Illegal SDS rolling model"); + if (k < 0.0 || mu < 0.0 || gamma < 0.0) error->all(FLERR, "Illegal SDS rolling model"); } /* ---------------------------------------------------------------------- */ @@ -72,7 +73,7 @@ void GranSubModRollingSDS::calculate_forces() rhist1 = rhist0 + 1; rhist2 = rhist1 + 1; - Frcrit = mu * gm->normal_model->Fncrit; + Frcrit = mu * gm->normal_model->get_fncrit(); if (gm->history_update) { hist_temp[0] = gm->history[rhist0]; @@ -80,8 +81,8 @@ void GranSubModRollingSDS::calculate_forces() hist_temp[2] = gm->history[rhist2]; rolldotn = dot3(hist_temp, gm->nx); - frameupdate = (fabs(rolldotn) * k) > (EPSILON * Frcrit); - if (frameupdate) { // rotate into tangential plane + frameupdate = (fabs(rolldotn) * k) > (EPSILON * Frcrit); + if (frameupdate) { // rotate into tangential plane rollmag = len3(hist_temp); // projection scale3(rolldotn, gm->nx, temp_array); @@ -89,8 +90,10 @@ void GranSubModRollingSDS::calculate_forces() // also rescale to preserve magnitude prjmag = len3(hist_temp); - if (prjmag > 0) scalefac = rollmag / prjmag; - else scalefac = 0; + if (prjmag > 0) + scalefac = rollmag / prjmag; + else + scalefac = 0; scale3(scalefac, hist_temp); } scale3(gm->dt, gm->vrl, temp_array); diff --git a/src/GRANULAR/gran_sub_mod_rolling.h b/src/GRANULAR/gran_sub_mod_rolling.h index 980daeca89..9e8b9e6510 100644 --- a/src/GRANULAR/gran_sub_mod_rolling.h +++ b/src/GRANULAR/gran_sub_mod_rolling.h @@ -13,13 +13,8 @@ #ifdef GRAN_SUB_MOD_CLASS // clang-format off -GranSubModStyle(none, - GranSubModRollingNone, - ROLLING); - -GranSubModStyle(sds, - GranSubModRollingSDS, - ROLLING); +GranSubModStyle(none,GranSubModRollingNone,ROLLING); +GranSubModStyle(sds,GranSubModRollingSDS,ROLLING); // clang-format on #else @@ -31,31 +26,31 @@ GranSubModStyle(sds, namespace LAMMPS_NS { namespace Granular_NS { -class GranSubModRolling : public GranSubMod { - public: - GranSubModRolling(class GranularModel *, class LAMMPS *); - ~GranSubModRolling() {}; - virtual void calculate_forces() = 0; -}; + class GranSubModRolling : public GranSubMod { + public: + GranSubModRolling(class GranularModel *, class LAMMPS *); + virtual void calculate_forces() = 0; + }; -/* ---------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- */ -class GranSubModRollingNone : public GranSubModRolling { - public: - GranSubModRollingNone(class GranularModel *, class LAMMPS *); - void calculate_forces() {}; -}; + class GranSubModRollingNone : public GranSubModRolling { + public: + GranSubModRollingNone(class GranularModel *, class LAMMPS *); + void calculate_forces() override{}; + }; -/* ---------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- */ -class GranSubModRollingSDS : public GranSubModRolling { - public: - GranSubModRollingSDS(class GranularModel *, class LAMMPS *); - void coeffs_to_local() override; - void calculate_forces(); - protected: - double k, mu, gamma; -}; + class GranSubModRollingSDS : public GranSubModRolling { + public: + GranSubModRollingSDS(class GranularModel *, class LAMMPS *); + void coeffs_to_local() override; + void calculate_forces() override; + + protected: + double k, mu, gamma; + }; } // namespace Granular_NS } // namespace LAMMPS_NS diff --git a/src/GRANULAR/gran_sub_mod_tangential.cpp b/src/GRANULAR/gran_sub_mod_tangential.cpp index ed7704349d..c74233701b 100644 --- a/src/GRANULAR/gran_sub_mod_tangential.cpp +++ b/src/GRANULAR/gran_sub_mod_tangential.cpp @@ -1,4 +1,3 @@ -// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -12,20 +11,19 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "gran_sub_mod_tangential.h" + +#include "error.h" #include "gran_sub_mod_damping.h" #include "gran_sub_mod_normal.h" -#include "gran_sub_mod_tangential.h" #include "granular_model.h" -#include "error.h" -#include "math_const.h" #include "math_extra.h" using namespace LAMMPS_NS; using namespace Granular_NS; -using namespace MathConst; using namespace MathExtra; -#define EPSILON 1e-10 +static constexpr double EPSILON = 1e-10; /* ---------------------------------------------------------------------- Default model @@ -37,13 +35,18 @@ GranSubModTangential::GranSubModTangential(GranularModel *gm, LAMMPS *lmp) : Gra No model ------------------------------------------------------------------------- */ -GranSubModTangentialNone::GranSubModTangentialNone(GranularModel *gm, LAMMPS *lmp) : GranSubModTangential(gm, lmp) {} +GranSubModTangentialNone::GranSubModTangentialNone(GranularModel *gm, LAMMPS *lmp) : + GranSubModTangential(gm, lmp) +{ +} /* ---------------------------------------------------------------------- Linear model with no history ------------------------------------------------------------------------- */ -GranSubModTangentialLinearNoHistory::GranSubModTangentialLinearNoHistory(GranularModel *gm, LAMMPS *lmp) : GranSubModTangential(gm, lmp) +GranSubModTangentialLinearNoHistory::GranSubModTangentialLinearNoHistory(GranularModel *gm, + LAMMPS *lmp) : + GranSubModTangential(gm, lmp) { num_coeffs = 2; size_history = 0; @@ -53,7 +56,7 @@ GranSubModTangentialLinearNoHistory::GranSubModTangentialLinearNoHistory(Granula void GranSubModTangentialLinearNoHistory::coeffs_to_local() { - k = 0.0; // No tangential stiffness with no history + k = 0.0; // No tangential stiffness with no history xt = coeffs[0]; mu = coeffs[1]; @@ -66,14 +69,16 @@ void GranSubModTangentialLinearNoHistory::coeffs_to_local() void GranSubModTangentialLinearNoHistory::calculate_forces() { // classic pair gran/hooke (no history) - damp = xt * gm->damping_model->damp_prefactor; + damp = xt * gm->damping_model->get_damp_prefactor(); - double Fscrit = mu * gm->normal_model->Fncrit; + double Fscrit = mu * gm->normal_model->get_fncrit(); double fsmag = damp * gm->vrel; double Ft; - if (gm->vrel != 0.0) Ft = MIN(Fscrit, fsmag) / gm->vrel; - else Ft = 0.0; + if (gm->vrel != 0.0) + Ft = MIN(Fscrit, fsmag) / gm->vrel; + else + Ft = 0.0; scale3(-Ft, gm->vtr, gm->fs); } @@ -82,7 +87,9 @@ void GranSubModTangentialLinearNoHistory::calculate_forces() Linear model with history ------------------------------------------------------------------------- */ -GranSubModTangentialLinearHistory::GranSubModTangentialLinearHistory(GranularModel *gm, LAMMPS *lmp) : GranSubModTangential(gm, lmp) +GranSubModTangentialLinearHistory::GranSubModTangentialLinearHistory(GranularModel *gm, + LAMMPS *lmp) : + GranSubModTangential(gm, lmp) { num_coeffs = 3; size_history = 3; @@ -96,22 +103,21 @@ void GranSubModTangentialLinearHistory::coeffs_to_local() xt = coeffs[1]; mu = coeffs[2]; - if (k < 0.0 || xt < 0.0 || mu < 0.0) - error->all(FLERR, "Illegal linear tangential model"); + if (k < 0.0 || xt < 0.0 || mu < 0.0) error->all(FLERR, "Illegal linear tangential model"); } /* ---------------------------------------------------------------------- */ void GranSubModTangentialLinearHistory::calculate_forces() { - // Note: this is the same as the base Mindlin calculation except k isn't scaled by area + // Note: this is the same as the base Mindlin calculation except k isn't scaled by contact radius double magfs, magfs_inv, rsht, shrmag, prjmag, temp_dbl, temp_array[3]; int frame_update = 0; - damp = xt * gm->damping_model->damp_prefactor; + damp = xt * gm->damping_model->get_damp_prefactor(); - double Fscrit = gm->normal_model->Fncrit * mu; - double *history = & gm->history[history_index]; + double Fscrit = gm->normal_model->get_fncrit() * mu; + double *history = &gm->history[history_index]; // rotate and update displacements / force. // see e.g. eq. 17 of Luding, Gran. Matter 2008, v10,p235 @@ -128,8 +134,10 @@ void GranSubModTangentialLinearHistory::calculate_forces() // also rescale to preserve magnitude prjmag = len3(history); - if (prjmag > 0) temp_dbl = shrmag / prjmag; - else temp_dbl = 0; + if (prjmag > 0) + temp_dbl = shrmag / prjmag; + else + temp_dbl = 0; scale3(temp_dbl, history); } @@ -165,9 +173,11 @@ void GranSubModTangentialLinearHistory::calculate_forces() Linear model with history from pair gran/hooke/history ------------------------------------------------------------------------- */ -GranSubModTangentialLinearHistoryClassic::GranSubModTangentialLinearHistoryClassic(GranularModel *gm, LAMMPS *lmp) : GranSubModTangentialLinearHistory(gm, lmp) +GranSubModTangentialLinearHistoryClassic::GranSubModTangentialLinearHistoryClassic( + GranularModel *gm, LAMMPS *lmp) : + GranSubModTangentialLinearHistory(gm, lmp) { - area_flag = 1; // Sets gran/hooke/history behavior + contact_radius_flag = 1; // Sets gran/hooke/history behavior } /* ---------------------------------------------------------------------- */ @@ -177,10 +187,10 @@ void GranSubModTangentialLinearHistoryClassic::calculate_forces() double magfs, magfs_inv, rsht, shrmag; double temp_array[3]; - damp = xt * gm->damping_model->damp_prefactor; + damp = xt * gm->damping_model->get_damp_prefactor(); - double Fscrit = gm->normal_model->Fncrit * mu; - double *history = & gm->history[history_index]; + double Fscrit = gm->normal_model->get_fncrit() * mu; + double *history = &gm->history[history_index]; // update history if (gm->history_update) { @@ -198,8 +208,10 @@ void GranSubModTangentialLinearHistoryClassic::calculate_forces() } // tangential forces = history + tangential velocity damping - if (area_flag) scale3(-k * gm->area, history, gm->fs); - else scale3(-k, history, gm->fs); + if (contact_radius_flag) + scale3(-k * gm->contact_radius, history, gm->fs); + else + scale3(-k, history, gm->fs); scale3(damp, gm->vtr, temp_array); sub3(gm->fs, temp_array, gm->fs); @@ -223,22 +235,25 @@ void GranSubModTangentialLinearHistoryClassic::calculate_forces() Mindlin from pair gran/hertz/history ------------------------------------------------------------------------- */ -GranSubModTangentialMindlinClassic::GranSubModTangentialMindlinClassic(GranularModel *gm, LAMMPS *lmp) : GranSubModTangentialLinearHistoryClassic(gm, lmp) +GranSubModTangentialMindlinClassic::GranSubModTangentialMindlinClassic(GranularModel *gm, + LAMMPS *lmp) : + GranSubModTangentialLinearHistoryClassic(gm, lmp) { - area_flag = 1; // Sets gran/hertz/history behavior + contact_radius_flag = 1; // Sets gran/hertz/history behavior } /* ---------------------------------------------------------------------- Mindlin model ------------------------------------------------------------------------- */ -GranSubModTangentialMindlin::GranSubModTangentialMindlin(GranularModel *gm, LAMMPS *lmp) : GranSubModTangential(gm, lmp) +GranSubModTangentialMindlin::GranSubModTangentialMindlin(GranularModel *gm, LAMMPS *lmp) : + GranSubModTangential(gm, lmp) { num_coeffs = 3; size_history = 3; mindlin_force = 0; mindlin_rescale = 0; - area_flag = 1; + contact_radius_flag = 1; } /* ---------------------------------------------------------------------- */ @@ -250,11 +265,13 @@ void GranSubModTangentialMindlin::coeffs_to_local() mu = coeffs[2]; if (k == -1) { - if (!gm->normal_model->material_properties) - error->all(FLERR, "Must either specify tangential stiffness or material properties for normal model for the Mindlin tangential style"); + if (!gm->normal_model->get_material_properties()) + error->all(FLERR, + "Must either specify tangential stiffness or material properties for normal model " + "for the Mindlin tangential style"); - double Emod = gm->normal_model->Emod; - double poiss = gm->normal_model->poiss; + double Emod = gm->normal_model->get_emod(); + double poiss = gm->normal_model->get_poiss(); if (gm->contact_type == PAIR) { k = 8.0 * mix_stiffnessG(Emod, Emod, poiss, poiss); @@ -263,16 +280,17 @@ void GranSubModTangentialMindlin::coeffs_to_local() } } - if (k < 0.0 || xt < 0.0 || mu < 0.0) - error->all(FLERR, "Illegal Mindlin tangential model"); + if (k < 0.0 || xt < 0.0 || mu < 0.0) error->all(FLERR, "Illegal Mindlin tangential model"); } /* ---------------------------------------------------------------------- */ -void GranSubModTangentialMindlin::mix_coeffs(double* icoeffs, double* jcoeffs) +void GranSubModTangentialMindlin::mix_coeffs(double *icoeffs, double *jcoeffs) { - if (icoeffs[0] == -1 || jcoeffs[0] == -1) coeffs[0] = -1; - else coeffs[0] = mix_geom(icoeffs[0], jcoeffs[0]); + if (icoeffs[0] == -1 || jcoeffs[0] == -1) + coeffs[0] = -1; + else + coeffs[0] = mix_geom(icoeffs[0], jcoeffs[0]); coeffs[1] = mix_geom(icoeffs[1], jcoeffs[1]); coeffs[2] = mix_geom(icoeffs[2], jcoeffs[2]); coeffs_to_local(); @@ -286,17 +304,16 @@ void GranSubModTangentialMindlin::calculate_forces() double temp_array[3]; int frame_update = 0; - damp = xt * gm->damping_model->damp_prefactor; + damp = xt * gm->damping_model->get_damp_prefactor(); - double *history = & gm->history[history_index]; - double Fscrit = gm->normal_model->Fncrit * mu; + double *history = &gm->history[history_index]; + double Fscrit = gm->normal_model->get_fncrit() * mu; - k_scaled = k * gm->area; + k_scaled = k * gm->contact_radius; // on unloading, rescale the shear displacements/force if (mindlin_rescale) - if (gm->area < history[3]) - scale3(gm->area / history[3], history); + if (gm->contact_radius < history[3]) scale3(gm->contact_radius / history[3], history); // rotate and update displacements / force. // see e.g. eq. 17 of Luding, Gran. Matter 2008, v10,p235 @@ -315,8 +332,10 @@ void GranSubModTangentialMindlin::calculate_forces() sub3(history, temp_array, history); // also rescale to preserve magnitude prjmag = len3(history); - if (prjmag > 0) temp_dbl = shrmag / prjmag; - else temp_dbl = 0; + if (prjmag > 0) + temp_dbl = shrmag / prjmag; + else + temp_dbl = 0; scale3(temp_dbl, history); } @@ -330,7 +349,7 @@ void GranSubModTangentialMindlin::calculate_forces() } add3(history, temp_array, history); - if (mindlin_rescale) history[3] = gm->area; + if (mindlin_rescale) history[3] = gm->contact_radius; } // tangential forces = history + tangential velocity damping @@ -353,8 +372,7 @@ void GranSubModTangentialMindlin::calculate_forces() scale3(damp, gm->vtr, temp_array); add3(history, temp_array, history); - if (!mindlin_force) - scale3(-1.0 / k_scaled, history); + if (!mindlin_force) scale3(-1.0 / k_scaled, history); scale3(Fscrit * magfs_inv, gm->fs); } else { @@ -367,7 +385,8 @@ void GranSubModTangentialMindlin::calculate_forces() Mindlin force model ------------------------------------------------------------------------- */ -GranSubModTangentialMindlinForce::GranSubModTangentialMindlinForce(GranularModel *gm, LAMMPS *lmp) : GranSubModTangentialMindlin(gm, lmp) +GranSubModTangentialMindlinForce::GranSubModTangentialMindlinForce(GranularModel *gm, LAMMPS *lmp) : + GranSubModTangentialMindlin(gm, lmp) { mindlin_force = 1; } @@ -376,7 +395,9 @@ GranSubModTangentialMindlinForce::GranSubModTangentialMindlinForce(GranularModel Mindlin rescale model ------------------------------------------------------------------------- */ -GranSubModTangentialMindlinRescale::GranSubModTangentialMindlinRescale(GranularModel *gm, LAMMPS *lmp) : GranSubModTangentialMindlin(gm, lmp) +GranSubModTangentialMindlinRescale::GranSubModTangentialMindlinRescale(GranularModel *gm, + LAMMPS *lmp) : + GranSubModTangentialMindlin(gm, lmp) { size_history = 4; mindlin_rescale = 1; @@ -391,7 +412,9 @@ GranSubModTangentialMindlinRescale::GranSubModTangentialMindlinRescale(GranularM Mindlin rescale force model ------------------------------------------------------------------------- */ -GranSubModTangentialMindlinRescaleForce::GranSubModTangentialMindlinRescaleForce(GranularModel *gm, LAMMPS *lmp) : GranSubModTangentialMindlin(gm, lmp) +GranSubModTangentialMindlinRescaleForce::GranSubModTangentialMindlinRescaleForce(GranularModel *gm, + LAMMPS *lmp) : + GranSubModTangentialMindlin(gm, lmp) { size_history = 4; mindlin_force = 1; diff --git a/src/GRANULAR/gran_sub_mod_tangential.h b/src/GRANULAR/gran_sub_mod_tangential.h index 27588d49ba..ca699fbf1e 100644 --- a/src/GRANULAR/gran_sub_mod_tangential.h +++ b/src/GRANULAR/gran_sub_mod_tangential.h @@ -13,41 +13,15 @@ #ifdef GRAN_SUB_MOD_CLASS // clang-format off -GranSubModStyle(none, - GranSubModTangentialNone, - TANGENTIAL); - -GranSubModStyle(linear_nohistory, - GranSubModTangentialLinearNoHistory, - TANGENTIAL); - -GranSubModStyle(linear_history, - GranSubModTangentialLinearHistory, - TANGENTIAL); - -GranSubModStyle(linear_history_classic, - GranSubModTangentialLinearHistoryClassic, - TANGENTIAL); - -GranSubModStyle(mindlin_classic, - GranSubModTangentialMindlinClassic, - TANGENTIAL); - -GranSubModStyle(mindlin, - GranSubModTangentialMindlin, - TANGENTIAL); - -GranSubModStyle(mindlin/force, - GranSubModTangentialMindlinForce, - TANGENTIAL); - -GranSubModStyle(mindlin_rescale, - GranSubModTangentialMindlinRescale, - TANGENTIAL); - -GranSubModStyle(mindlin_rescale/force, - GranSubModTangentialMindlinRescaleForce, - TANGENTIAL); +GranSubModStyle(none,GranSubModTangentialNone,TANGENTIAL); +GranSubModStyle(linear_nohistory,GranSubModTangentialLinearNoHistory,TANGENTIAL); +GranSubModStyle(linear_history,GranSubModTangentialLinearHistory,TANGENTIAL); +GranSubModStyle(linear_history_classic,GranSubModTangentialLinearHistoryClassic,TANGENTIAL); +GranSubModStyle(mindlin_classic,GranSubModTangentialMindlinClassic,TANGENTIAL); +GranSubModStyle(mindlin,GranSubModTangentialMindlin,TANGENTIAL); +GranSubModStyle(mindlin/force,GranSubModTangentialMindlinForce,TANGENTIAL); +GranSubModStyle(mindlin_rescale,GranSubModTangentialMindlinRescale,TANGENTIAL); +GranSubModStyle(mindlin_rescale/force,GranSubModTangentialMindlinRescaleForce,TANGENTIAL); // clang-format on #else @@ -59,92 +33,100 @@ GranSubModStyle(mindlin_rescale/force, namespace LAMMPS_NS { namespace Granular_NS { -class GranSubModTangential : public GranSubMod { - public: - GranSubModTangential(class GranularModel *, class LAMMPS *); - virtual ~GranSubModTangential() {}; - virtual void calculate_forces() = 0; - double k, damp, mu; // Used by Marshall twisting model -}; + class GranSubModTangential : public GranSubMod { + public: + GranSubModTangential(class GranularModel *, class LAMMPS *); + virtual void calculate_forces() = 0; -/* ---------------------------------------------------------------------- */ + double get_k() const { return k; } + double get_damp() const { return damp; } + double get_mu() const { return mu; } -class GranSubModTangentialNone : public GranSubModTangential { - public: - GranSubModTangentialNone(class GranularModel *, class LAMMPS *); - void calculate_forces() {}; -}; + protected: + double k, damp, mu; // Used by Marshall twisting model + }; -/* ---------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- */ -class GranSubModTangentialLinearNoHistory : public GranSubModTangential { - public: - GranSubModTangentialLinearNoHistory(class GranularModel *, class LAMMPS *); - void coeffs_to_local() override; - void calculate_forces(); - protected: - double xt; -}; + class GranSubModTangentialNone : public GranSubModTangential { + public: + GranSubModTangentialNone(class GranularModel *, class LAMMPS *); + void calculate_forces() override{}; + }; -/* ---------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- */ -class GranSubModTangentialLinearHistory : public GranSubModTangential { - public: - GranSubModTangentialLinearHistory(class GranularModel *, class LAMMPS *); - void coeffs_to_local() override; - void calculate_forces(); - protected: - double xt; -}; + class GranSubModTangentialLinearNoHistory : public GranSubModTangential { + public: + GranSubModTangentialLinearNoHistory(class GranularModel *, class LAMMPS *); + void coeffs_to_local() override; + void calculate_forces() override; -/* ---------------------------------------------------------------------- */ + protected: + double xt; + }; -class GranSubModTangentialLinearHistoryClassic : public GranSubModTangentialLinearHistory { - public: - GranSubModTangentialLinearHistoryClassic(class GranularModel *, class LAMMPS *); - void calculate_forces(); -}; + /* ---------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- */ + class GranSubModTangentialLinearHistory : public GranSubModTangential { + public: + GranSubModTangentialLinearHistory(class GranularModel *, class LAMMPS *); + void coeffs_to_local() override; + void calculate_forces() override; -class GranSubModTangentialMindlinClassic : public GranSubModTangentialLinearHistoryClassic { - public: - GranSubModTangentialMindlinClassic(class GranularModel *, class LAMMPS *); -}; + protected: + double xt; + }; -/* ---------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- */ -class GranSubModTangentialMindlin : public GranSubModTangential { - public: - GranSubModTangentialMindlin(class GranularModel *, class LAMMPS *); - void coeffs_to_local() override; - void mix_coeffs(double*, double*) override; - void calculate_forces(); - protected: - int mindlin_rescale, mindlin_force; - double xt; -}; + class GranSubModTangentialLinearHistoryClassic : public GranSubModTangentialLinearHistory { + public: + GranSubModTangentialLinearHistoryClassic(class GranularModel *, class LAMMPS *); + void calculate_forces() override; + }; -/* ---------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- */ -class GranSubModTangentialMindlinForce : public GranSubModTangentialMindlin { - public: - GranSubModTangentialMindlinForce(class GranularModel *, class LAMMPS *); -}; + class GranSubModTangentialMindlinClassic : public GranSubModTangentialLinearHistoryClassic { + public: + GranSubModTangentialMindlinClassic(class GranularModel *, class LAMMPS *); + }; -/* ---------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- */ -class GranSubModTangentialMindlinRescale : public GranSubModTangentialMindlin { - public: - GranSubModTangentialMindlinRescale(class GranularModel *, class LAMMPS *); -}; + class GranSubModTangentialMindlin : public GranSubModTangential { + public: + GranSubModTangentialMindlin(class GranularModel *, class LAMMPS *); + void coeffs_to_local() override; + void mix_coeffs(double *, double *) override; + void calculate_forces() override; -/* ---------------------------------------------------------------------- */ + protected: + int mindlin_rescale, mindlin_force; + double xt; + }; -class GranSubModTangentialMindlinRescaleForce : public GranSubModTangentialMindlin { - public: - GranSubModTangentialMindlinRescaleForce(class GranularModel *, class LAMMPS *); -}; + /* ---------------------------------------------------------------------- */ + + class GranSubModTangentialMindlinForce : public GranSubModTangentialMindlin { + public: + GranSubModTangentialMindlinForce(class GranularModel *, class LAMMPS *); + }; + + /* ---------------------------------------------------------------------- */ + + class GranSubModTangentialMindlinRescale : public GranSubModTangentialMindlin { + public: + GranSubModTangentialMindlinRescale(class GranularModel *, class LAMMPS *); + }; + + /* ---------------------------------------------------------------------- */ + + class GranSubModTangentialMindlinRescaleForce : public GranSubModTangentialMindlin { + public: + GranSubModTangentialMindlinRescaleForce(class GranularModel *, class LAMMPS *); + }; } // namespace Granular_NS } // namespace LAMMPS_NS diff --git a/src/GRANULAR/gran_sub_mod_twisting.cpp b/src/GRANULAR/gran_sub_mod_twisting.cpp index 9cb6d69dc8..48af89c9e7 100644 --- a/src/GRANULAR/gran_sub_mod_twisting.cpp +++ b/src/GRANULAR/gran_sub_mod_twisting.cpp @@ -1,4 +1,3 @@ -// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -12,16 +11,18 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "gran_sub_mod_twisting.h" + +#include "error.h" #include "gran_sub_mod_normal.h" #include "gran_sub_mod_tangential.h" -#include "gran_sub_mod_twisting.h" #include "granular_model.h" -#include "error.h" #include "math_const.h" using namespace LAMMPS_NS; using namespace Granular_NS; -using namespace MathConst; + +using MathConst::TWOTHIRDS; /* ---------------------------------------------------------------------- Default twisting model @@ -33,26 +34,29 @@ GranSubModTwisting::GranSubModTwisting(GranularModel *gm, LAMMPS *lmp) : GranSub No model ------------------------------------------------------------------------- */ -GranSubModTwistingNone::GranSubModTwistingNone(GranularModel *gm, LAMMPS *lmp) : GranSubModTwisting(gm, lmp) {} +GranSubModTwistingNone::GranSubModTwistingNone(GranularModel *gm, LAMMPS *lmp) : + GranSubModTwisting(gm, lmp) +{ +} /* ---------------------------------------------------------------------- Marshall twisting model ------------------------------------------------------------------------- */ -GranSubModTwistingMarshall::GranSubModTwistingMarshall(GranularModel *gm, LAMMPS *lmp) : GranSubModTwisting(gm, lmp) +GranSubModTwistingMarshall::GranSubModTwistingMarshall(GranularModel *gm, LAMMPS *lmp) : + GranSubModTwisting(gm, lmp) { num_coeffs = 0; size_history = 3; - area_flag = 1; + contact_radius_flag = 1; } /* ---------------------------------------------------------------------- */ - void GranSubModTwistingMarshall::init() { - k_tang = gm->tangential_model->k; - mu_tang = gm->tangential_model->mu; + k_tang = gm->tangential_model->get_k(); + mu_tang = gm->tangential_model->get_mu(); } /* ---------------------------------------------------------------------- */ @@ -63,22 +67,20 @@ void GranSubModTwistingMarshall::calculate_forces() // Calculate twist coefficients from tangential model & contact geometry // eq 32 of Marshall paper - double k = 0.5 * k_tang * gm->area * gm->area; - double damp = 0.5 * gm->tangential_model->damp * gm->area * gm->area; - double mu = TWOTHIRDS * mu_tang * gm->area; + double k = 0.5 * k_tang * gm->contact_radius * gm->contact_radius; + double damp = 0.5 * gm->tangential_model->get_damp() * gm->contact_radius * gm->contact_radius; + double mu = TWOTHIRDS * mu_tang * gm->contact_radius; - if (gm->history_update) { - gm->history[history_index] += gm->magtwist * gm->dt; - } + if (gm->history_update) { gm->history[history_index] += gm->magtwist * gm->dt; } // M_t torque (eq 30) gm->magtortwist = -k * gm->history[history_index] - damp * gm->magtwist; signtwist = (gm->magtwist > 0) - (gm->magtwist < 0); - Mtcrit = mu * gm->normal_model->Fncrit; // critical torque (eq 44) + Mtcrit = mu * gm->normal_model->get_fncrit(); // critical torque (eq 44) if (fabs(gm->magtortwist) > Mtcrit) { gm->history[history_index] = (Mtcrit * signtwist - damp * gm->magtwist) / k; - gm->magtortwist = -Mtcrit * signtwist; // eq 34 + gm->magtortwist = -Mtcrit * signtwist; // eq 34 } } @@ -86,7 +88,8 @@ void GranSubModTwistingMarshall::calculate_forces() SDS twisting model ------------------------------------------------------------------------- */ -GranSubModTwistingSDS::GranSubModTwistingSDS(GranularModel *gm, LAMMPS *lmp) : GranSubModTwisting(gm, lmp) +GranSubModTwistingSDS::GranSubModTwistingSDS(GranularModel *gm, LAMMPS *lmp) : + GranSubModTwisting(gm, lmp) { num_coeffs = 3; size_history = 3; @@ -100,8 +103,7 @@ void GranSubModTwistingSDS::coeffs_to_local() damp = coeffs[1]; mu = coeffs[2]; - if (k < 0.0 || mu < 0.0 || damp < 0.0) - error->all(FLERR, "Illegal SDS twisting model"); + if (k < 0.0 || mu < 0.0 || damp < 0.0) error->all(FLERR, "Illegal SDS twisting model"); } /* ---------------------------------------------------------------------- */ @@ -110,17 +112,15 @@ void GranSubModTwistingSDS::calculate_forces() { double signtwist, Mtcrit; - if (gm->history_update) { - gm->history[history_index] += gm->magtwist * gm->dt; - } + if (gm->history_update) { gm->history[history_index] += gm->magtwist * gm->dt; } // M_t torque (eq 30) gm->magtortwist = -k * gm->history[history_index] - damp * gm->magtwist; signtwist = (gm->magtwist > 0) - (gm->magtwist < 0); - Mtcrit = mu * gm->normal_model->Fncrit; // critical torque (eq 44) + Mtcrit = mu * gm->normal_model->get_fncrit(); // critical torque (eq 44) if (fabs(gm->magtortwist) > Mtcrit) { gm->history[history_index] = (Mtcrit * signtwist - damp * gm->magtwist) / k; - gm->magtortwist = -Mtcrit * signtwist; // eq 34 + gm->magtortwist = -Mtcrit * signtwist; // eq 34 } } diff --git a/src/GRANULAR/gran_sub_mod_twisting.h b/src/GRANULAR/gran_sub_mod_twisting.h index 46f56d37ce..2f379cf4ae 100644 --- a/src/GRANULAR/gran_sub_mod_twisting.h +++ b/src/GRANULAR/gran_sub_mod_twisting.h @@ -13,17 +13,9 @@ #ifdef GRAN_SUB_MOD_CLASS // clang-format off -GranSubModStyle(none, - GranSubModTwistingNone, - TWISTING); - -GranSubModStyle(marshall, - GranSubModTwistingMarshall, - TWISTING); - -GranSubModStyle(sds, - GranSubModTwistingSDS, - TWISTING); +GranSubModStyle(none,GranSubModTwistingNone,TWISTING); +GranSubModStyle(marshall,GranSubModTwistingMarshall,TWISTING); +GranSubModStyle(sds,GranSubModTwistingSDS,TWISTING); // clang-format on #else @@ -35,42 +27,43 @@ GranSubModStyle(sds, namespace LAMMPS_NS { namespace Granular_NS { -class GranSubModTwisting : public GranSubMod { - public: - GranSubModTwisting(class GranularModel *, class LAMMPS *); - virtual ~GranSubModTwisting() {}; - virtual void calculate_forces() = 0; -}; + class GranSubModTwisting : public GranSubMod { + public: + GranSubModTwisting(class GranularModel *, class LAMMPS *); + virtual void calculate_forces() = 0; + }; -/* ---------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- */ -class GranSubModTwistingNone : public GranSubModTwisting { - public: - GranSubModTwistingNone(class GranularModel *, class LAMMPS *); - void calculate_forces() {}; -}; + class GranSubModTwistingNone : public GranSubModTwisting { + public: + GranSubModTwistingNone(class GranularModel *, class LAMMPS *); + void calculate_forces() override{}; + }; -/* ---------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- */ -class GranSubModTwistingMarshall : public GranSubModTwisting { - public: - GranSubModTwistingMarshall(class GranularModel *, class LAMMPS *); - void init() override; - void calculate_forces(); - protected: - double k_tang, mu_tang; -}; + class GranSubModTwistingMarshall : public GranSubModTwisting { + public: + GranSubModTwistingMarshall(class GranularModel *, class LAMMPS *); + void init() override; + void calculate_forces() override; -/* ---------------------------------------------------------------------- */ + protected: + double k_tang, mu_tang; + }; -class GranSubModTwistingSDS : public GranSubModTwisting { - public: - GranSubModTwistingSDS(class GranularModel *, class LAMMPS *); - void coeffs_to_local() override; - void calculate_forces(); - protected: - double k, mu, damp; -}; + /* ---------------------------------------------------------------------- */ + + class GranSubModTwistingSDS : public GranSubModTwisting { + public: + GranSubModTwistingSDS(class GranularModel *, class LAMMPS *); + void coeffs_to_local() override; + void calculate_forces() override; + + protected: + double k, mu, damp; + }; } // namespace Granular_NS } // namespace LAMMPS_NS diff --git a/src/GRANULAR/granular_model.cpp b/src/GRANULAR/granular_model.cpp index 6b5ba1bedf..c1ad692fb3 100644 --- a/src/GRANULAR/granular_model.cpp +++ b/src/GRANULAR/granular_model.cpp @@ -1,4 +1,3 @@ -// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -22,12 +21,14 @@ ----------------------------------------------------------------------- */ #include "granular_model.h" -#include "gran_sub_mod.h" + #include "comm.h" #include "error.h" #include "force.h" +#include "gran_sub_mod.h" #include "math_extra.h" -#include "style_gran_sub_mod.h" // IWYU pragma: keep + +#include "style_gran_sub_mod.h" // IWYU pragma: keep #include @@ -69,22 +70,22 @@ GranularModel::GranularModel(LAMMPS *lmp) : Pointers(lmp) nclass = 0; #define GRAN_SUB_MOD_CLASS -#define GranSubModStyle(key,Class,type) nclass++; -#include "style_gran_sub_mod.h" // IWYU pragma: keep +#define GranSubModStyle(key, Class, type) nclass++; +#include "style_gran_sub_mod.h" // IWYU pragma: keep #undef GranSubModStyle #undef GRAN_SUB_MOD_CLASS gran_sub_mod_class = new GranSubModCreator[nclass]; - gran_sub_mod_names = new char*[nclass]; + gran_sub_mod_names = new char *[nclass]; gran_sub_mod_types = new int[nclass]; nclass = 0; #define GRAN_SUB_MOD_CLASS -#define GranSubModStyle(key,Class,type) \ - gran_sub_mod_class[nclass] = &gran_sub_mod_creator; \ - gran_sub_mod_names[nclass] = (char *) #key; \ +#define GranSubModStyle(key, Class, type) \ + gran_sub_mod_class[nclass] = &gran_sub_mod_creator; \ + gran_sub_mod_names[nclass] = (char *) #key; \ gran_sub_mod_types[nclass++] = type; -#include "style_gran_sub_mod.h" // IWYU pragma: keep +#include "style_gran_sub_mod.h" // IWYU pragma: keep #undef GranSubModStyle #undef GRAN_SUB_MOD_CLASS } @@ -93,22 +94,22 @@ GranularModel::GranularModel(LAMMPS *lmp) : Pointers(lmp) GranularModel::~GranularModel() { - delete [] transfer_history_factor; - delete [] gran_sub_mod_class; - delete [] gran_sub_mod_names; - delete [] gran_sub_mod_types; + delete[] transfer_history_factor; + delete[] gran_sub_mod_class; + delete[] gran_sub_mod_names; + delete[] gran_sub_mod_types; - for (int i = 0; i < NSUBMODELS; i ++) delete sub_models[i]; + for (int i = 0; i < NSUBMODELS; i++) delete sub_models[i]; } /* ---------------------------------------------------------------------- */ int GranularModel::add_sub_model(char **arg, int iarg, int narg, SubModelType model_type) { - if (iarg >= narg) - error->all(FLERR, "Must specify granular sub model name"); + if (iarg >= narg) error->all(FLERR, "Must specify granular sub model name"); std::string model_name = std::string(arg[iarg++]); + construct_sub_model(model_name, model_type); int num_coeffs = sub_models[model_type]->num_coeffs; @@ -117,8 +118,10 @@ int GranularModel::add_sub_model(char **arg, int iarg, int narg, SubModelType mo for (int i = 0; i < num_coeffs; i++) { // A few parameters (e.g. kt for tangential mindlin) allow null - if (strcmp(arg[iarg + i], "NULL") == 0) sub_models[model_type]->coeffs[i] = -1; - else sub_models[model_type]->coeffs[i] = utils::numeric(FLERR,arg[iarg + i],false,lmp); + if (strcmp(arg[iarg + i], "NULL") == 0) + sub_models[model_type]->coeffs[i] = -1; + else + sub_models[model_type]->coeffs[i] = utils::numeric(FLERR, arg[iarg + i], false, lmp); } sub_models[model_type]->coeffs_to_local(); @@ -126,6 +129,8 @@ int GranularModel::add_sub_model(char **arg, int iarg, int narg, SubModelType mo return iarg + num_coeffs; } +// clang-format off + /* ---------------------------------------------------------------------- */ void GranularModel::construct_sub_model(std::string model_name, SubModelType model_type) @@ -241,20 +246,20 @@ void GranularModel::init() int size_cumulative; size_history = 0; - area_flag = 0; + contact_radius_flag = 0; for (int i = 0; i < NSUBMODELS; i++) { if (sub_models[i]->nondefault_history_transfer) nondefault_history_transfer = 1; if (sub_models[i]->beyond_contact) beyond_contact = 1; size_history += sub_models[i]->size_history; - if (!sub_models[i]->allow_cohesion && normal_model->cohesive_flag) + if (!sub_models[i]->allow_cohesion && normal_model->get_cohesive_flag()) error->all(FLERR,"Cannot use {} model with a cohesive normal model, {}", sub_models[i]->name, normal_model->name); - if (sub_models[i]->area_flag) area_flag = 1; + if (sub_models[i]->contact_radius_flag) contact_radius_flag = 1; } - if (limit_damping && normal_model->cohesive_flag) + if (limit_damping && normal_model->get_cohesive_flag()) error->all(FLERR,"Cannot limit damping with a cohesive normal model, {}", normal_model->name); if (nondefault_history_transfer) { @@ -414,8 +419,8 @@ void GranularModel::calculate_forces() // calculate forces/torques double Fdamp, dist_to_contact; - if (area_flag) - area = normal_model->calculate_area(); + if (contact_radius_flag) + contact_radius = normal_model->calculate_contact_radius(); Fnormal = normal_model->calculate_forces(); Fdamp = damping_model->calculate_forces(); diff --git a/src/GRANULAR/granular_model.h b/src/GRANULAR/granular_model.h index 62b3007b0e..a2e1f14776 100644 --- a/src/GRANULAR/granular_model.h +++ b/src/GRANULAR/granular_model.h @@ -47,7 +47,7 @@ class GranSubModHeat; class GranularModel : protected Pointers { public: GranularModel(class LAMMPS *); - ~GranularModel(); + ~GranularModel() override; void init(); bool check_contact(); void calculate_forces(); @@ -82,7 +82,7 @@ class GranularModel : protected Pointers { // Contact properties/output double Fnormal, forces[3], torquesi[3], torquesj[3], dq; - double radi, radj, meff, dt, Ti, Tj, area; + double radi, radj, meff, dt, Ti, Tj, contact_radius; double Fntot, magtortwist; double *xi, *xj, *vi, *vj, *omegai, *omegaj; @@ -96,7 +96,7 @@ class GranularModel : protected Pointers { protected: int rolling_defined, twisting_defined, heat_defined; // Flag optional sub models int classic_model; // Flag original pair/gran calculations - int area_flag; // Flag whether area is needed + int contact_radius_flag; // Flag whether contact radius is needed int nclass; diff --git a/src/GRANULAR/pair_gran_hooke.cpp b/src/GRANULAR/pair_gran_hooke.cpp index 5c6a58393f..b6c3aebb1d 100644 --- a/src/GRANULAR/pair_gran_hooke.cpp +++ b/src/GRANULAR/pair_gran_hooke.cpp @@ -17,15 +17,17 @@ ------------------------------------------------------------------------- */ #include "pair_gran_hooke.h" -#include + #include "atom.h" +#include "comm.h" #include "force.h" #include "fix.h" #include "neighbor.h" #include "neigh_list.h" -#include "comm.h" #include "memory.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index 85cee11564..0b6bd537e5 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -69,6 +69,7 @@ PairGranular::PairGranular(LAMMPS *lmp) : Pair(lmp) comm_forward = 1; use_history = 0; + size_history = 0; beyond_contact = 0; nondefault_history_transfer = 0; heat_flag = 0; @@ -432,7 +433,14 @@ void PairGranular::init_style() } size_history = 0; - for (int i = 0; i < NSUBMODELS; i++) size_history += size_max[i]; + if (use_history) { + for (int i = 0; i < NSUBMODELS; i++) size_history += size_max[i]; + + // Ensure size history is at least 1 to avoid errors in fix neigh/history + // This could occur if normal model is beyond_contact but no other entries are required + // E.g. JKR + linear_nohistory + size_history = MAX(size_history, 1); + } for (int n = 0; n < nmodels; n++) { model = models_list[n]; @@ -456,6 +464,9 @@ void PairGranular::init_style() " all NEIGH_HISTORY " + std::to_string(size_history),1)); fix_history->pair = this; + } else if (use_history) { + fix_history = dynamic_cast(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR")); + if (!fix_history) error->all(FLERR,"Could not find pair fix neigh history ID"); } // check for FixFreeze and set freeze_group_bit @@ -516,13 +527,6 @@ void PairGranular::init_style() MPI_Allreduce(&onerad_dynamic[1],&maxrad_dynamic[1],atom->ntypes,MPI_DOUBLE,MPI_MAX,world); MPI_Allreduce(&onerad_frozen[1],&maxrad_frozen[1],atom->ntypes,MPI_DOUBLE,MPI_MAX,world); - - // set fix which stores history info - - if (size_history > 0) { - fix_history = dynamic_cast(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR")); - if (!fix_history) error->all(FLERR,"Could not find pair fix neigh history ID"); - } } /* ---------------------------------------------------------------------- diff --git a/src/INTEL/fix_nh_intel.cpp b/src/INTEL/fix_nh_intel.cpp index 53389ff684..87ce0dbe43 100644 --- a/src/INTEL/fix_nh_intel.cpp +++ b/src/INTEL/fix_nh_intel.cpp @@ -54,6 +54,13 @@ FixNHIntel::FixNHIntel(LAMMPS *lmp, int narg, char **arg) : /* ---------------------------------------------------------------------- */ +FixNHIntel::~FixNHIntel() +{ + memory->destroy(_dtfm); +} + +/* ---------------------------------------------------------------------- */ + void FixNHIntel::setup(int vflag) { FixNH::setup(vflag); diff --git a/src/INTEL/fix_nh_intel.h b/src/INTEL/fix_nh_intel.h index 124a7ae7e9..d6ffd3055d 100644 --- a/src/INTEL/fix_nh_intel.h +++ b/src/INTEL/fix_nh_intel.h @@ -25,6 +25,7 @@ namespace LAMMPS_NS { class FixNHIntel : public FixNH { public: FixNHIntel(class LAMMPS *, int, char **); + ~FixNHIntel() override; void setup(int vflag) override; void reset_dt() override; double memory_usage() override; diff --git a/src/INTEL/intel_buffers.cpp b/src/INTEL/intel_buffers.cpp index 07e59b1bcf..bb54577097 100644 --- a/src/INTEL/intel_buffers.cpp +++ b/src/INTEL/intel_buffers.cpp @@ -391,9 +391,10 @@ void IntelBuffers::_grow_nbor_list(NeighList * /*list*/, free_nbor_list(); _list_alloc_atoms = 1.10 * nlocal; int nt = MAX(nthreads, _off_threads); - int list_alloc_size = (_list_alloc_atoms + nt * 2 + pack_width - 1) * - get_max_nbors(); - lmp->memory->create(_list_alloc, list_alloc_size, "_list_alloc"); + + bigint list_alloc_size = + (bigint)(_list_alloc_atoms + nt * 2 + pack_width - 1) * (bigint)get_max_nbors(); + _list_alloc = (int *) lmp->memory->smalloc(list_alloc_size * sizeof(int), "_list_alloc"); #ifdef _LMP_INTEL_OFFLOAD if (offload_end > 0) { int * list_alloc =_list_alloc; @@ -706,7 +707,7 @@ double IntelBuffers::memory_usage(const int nthreads) if (_off_f) tmem += fstride*_off_threads * sizeof(vec3_acc_t); #endif - tmem += (_list_alloc_atoms + _off_threads) * get_max_nbors() * sizeof(int); + tmem += (bigint)(_list_alloc_atoms + _off_threads) * (bigint)get_max_nbors() * sizeof(int); tmem += _ntypes * _ntypes * sizeof(int); tmem += _buf_local_size + (_n_list_ptrs - 1) * _buf_local_size * 2; diff --git a/src/INTEL/pair_eam_alloy_intel.cpp b/src/INTEL/pair_eam_alloy_intel.cpp index 5345785ddc..1f2b4cd257 100644 --- a/src/INTEL/pair_eam_alloy_intel.cpp +++ b/src/INTEL/pair_eam_alloy_intel.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -43,24 +42,19 @@ PairEAMAlloyIntel::PairEAMAlloyIntel(LAMMPS *lmp) : PairEAMIntel(lmp) void PairEAMAlloyIntel::coeff(int narg, char **arg) { - int i,j; + int i, j; if (!allocated) allocate(); if (narg != 3 + atom->ntypes) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // ensure I,J args are * * - - if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) - error->all(FLERR,"Incorrect args for pair coefficients"); + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); // read EAM setfl file if (setfl) { - for (i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i]; - delete [] setfl->elements; - delete [] setfl->mass; + for (i = 0; i < setfl->nelements; i++) delete[] setfl->elements[i]; + delete[] setfl->elements; + delete[] setfl->mass; memory->destroy(setfl->frho); memory->destroy(setfl->rhor); memory->destroy(setfl->z2r); @@ -73,22 +67,23 @@ void PairEAMAlloyIntel::coeff(int narg, char **arg) // map[i] = which element the Ith atom type is, -1 if "NULL" for (i = 3; i < narg; i++) { - if (strcmp(arg[i],"NULL") == 0) { - map[i-2] = -1; + if (strcmp(arg[i], "NULL") == 0) { + map[i - 2] = -1; continue; } for (j = 0; j < setfl->nelements; j++) - if (strcmp(arg[i],setfl->elements[j]) == 0) break; - if (j < setfl->nelements) map[i-2] = j; - else error->all(FLERR,"No matching element in EAM potential file"); + if (strcmp(arg[i], setfl->elements[j]) == 0) break; + if (j < setfl->nelements) + map[i - 2] = j; + else + error->all(FLERR, "No matching element in EAM potential file"); } // clear setflag since coeff() called once with I,J = * * int n = atom->ntypes; for (i = 1; i <= n; i++) - for (j = i; j <= n; j++) - setflag[i][j] = 0; + for (j = i; j <= n; j++) setflag[i][j] = 0; // set setflag i,j for type pairs where both are mapped to elements // set mass of atom type if i = j @@ -98,14 +93,14 @@ void PairEAMAlloyIntel::coeff(int narg, char **arg) for (j = i; j <= n; j++) { if (map[i] >= 0 && map[j] >= 0) { setflag[i][j] = 1; - if (i == j) atom->set_mass(FLERR,i,setfl->mass[map[i]]); + if (i == j) atom->set_mass(FLERR, i, setfl->mass[map[i]]); count++; } scale[i][j] = 1.0; } } - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } /* ---------------------------------------------------------------------- @@ -123,8 +118,7 @@ void PairEAMAlloyIntel::read_file(char *filename) // transparently convert units for supported conversions int unit_convert = reader.get_unit_convert(); - double conversion_factor = utils::get_conversion_factor(utils::ENERGY, - unit_convert); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, unit_convert); try { reader.skip_line(); reader.skip_line(); @@ -135,21 +129,21 @@ void PairEAMAlloyIntel::read_file(char *filename) file->nelements = values.next_int(); if (values.count() != file->nelements + 1) - error->one(FLERR,"Incorrect element names in EAM potential file"); + error->one(FLERR, "Incorrect element names in EAM potential file"); - file->elements = new char*[file->nelements]; + file->elements = new char *[file->nelements]; for (int i = 0; i < file->nelements; i++) file->elements[i] = utils::strdup(values.next_string()); values = reader.next_values(5); file->nrho = values.next_int(); file->drho = values.next_double(); - file->nr = values.next_int(); - file->dr = values.next_double(); - file->cut = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) - error->one(FLERR,"Invalid EAM potential file"); + error->one(FLERR, "Invalid EAM potential file"); memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); @@ -158,14 +152,13 @@ void PairEAMAlloyIntel::read_file(char *filename) for (int i = 0; i < file->nelements; i++) { values = reader.next_values(2); - values.next_int(); // ignore + values.next_int(); // ignore file->mass[i] = values.next_double(); reader.next_dvector(&file->frho[i][1], file->nrho); reader.next_dvector(&file->rhor[i][1], file->nr); if (unit_convert) { - for (int j = 1; j < file->nrho; ++j) - file->frho[i][j] *= conversion_factor; + for (int j = 1; j < file->nrho; ++j) file->frho[i][j] *= conversion_factor; } } @@ -173,8 +166,7 @@ void PairEAMAlloyIntel::read_file(char *filename) for (int j = 0; j <= i; j++) { reader.next_dvector(&file->z2r[i][j][1], file->nr); if (unit_convert) { - for (int k = 1; k < file->nr; ++k) - file->z2r[i][j][k] *= conversion_factor; + for (int k = 1; k < file->nr; ++k) file->z2r[i][j][k] *= conversion_factor; } } } @@ -194,7 +186,7 @@ void PairEAMAlloyIntel::read_file(char *filename) // allocate memory on other procs if (comm->me != 0) { - file->elements = new char*[file->nelements]; + file->elements = new char *[file->nelements]; for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); @@ -220,9 +212,7 @@ void PairEAMAlloyIntel::read_file(char *filename) // broadcast file->z2r for (int i = 0; i < file->nelements; i++) { - for (int j = 0; j <= i; j++) { - MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); - } + for (int j = 0; j <= i; j++) { MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } } } @@ -232,7 +222,7 @@ void PairEAMAlloyIntel::read_file(char *filename) void PairEAMAlloyIntel::file2array() { - int i,j,m,n; + int i, j, m, n; int ntypes = atom->ntypes; // set function params directly from setfl file @@ -241,7 +231,7 @@ void PairEAMAlloyIntel::file2array() nr = setfl->nr; drho = setfl->drho; dr = setfl->dr; - rhomax = (nrho-1) * drho; + rhomax = (nrho - 1) * drho; // ------------------------------------------------------------------ // setup frho arrays @@ -252,7 +242,7 @@ void PairEAMAlloyIntel::file2array() nfrho = setfl->nelements + 1; memory->destroy(frho); - memory->create(frho,nfrho,nrho+1,"pair:frho"); + memory->create(frho, nfrho, nrho + 1, "pair:frho"); // copy each element's frho to global frho @@ -262,15 +252,17 @@ void PairEAMAlloyIntel::file2array() // add extra frho of zeroes for non-EAM types to point to (pair hybrid) // this is necessary b/c fp is still computed for non-EAM atoms - for (m = 1; m <= nrho; m++) frho[nfrho-1][m] = 0.0; + for (m = 1; m <= nrho; m++) frho[nfrho - 1][m] = 0.0; // type2frho[i] = which frho array (0 to nfrho-1) each atom type maps to // if atom type doesn't point to element (non-EAM atom in pair hybrid) // then map it to last frho array of zeroes for (i = 1; i <= ntypes; i++) - if (map[i] >= 0) type2frho[i] = map[i]; - else type2frho[i] = nfrho-1; + if (map[i] >= 0) + type2frho[i] = map[i]; + else + type2frho[i] = nfrho - 1; // ------------------------------------------------------------------ // setup rhor arrays @@ -281,7 +273,7 @@ void PairEAMAlloyIntel::file2array() nrhor = setfl->nelements; memory->destroy(rhor); - memory->create(rhor,nrhor,nr+1,"pair:rhor"); + memory->create(rhor, nrhor, nr + 1, "pair:rhor"); // copy each element's rhor to global rhor @@ -293,8 +285,7 @@ void PairEAMAlloyIntel::file2array() // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used for (i = 1; i <= ntypes; i++) - for (j = 1; j <= ntypes; j++) - type2rhor[i][j] = map[i]; + for (j = 1; j <= ntypes; j++) type2rhor[i][j] = map[i]; // ------------------------------------------------------------------ // setup z2r arrays @@ -303,9 +294,9 @@ void PairEAMAlloyIntel::file2array() // allocate z2r arrays // nz2r = N*(N+1)/2 where N = # of setfl elements - nz2r = setfl->nelements * (setfl->nelements+1) / 2; + nz2r = setfl->nelements * (setfl->nelements + 1) / 2; memory->destroy(z2r); - memory->create(z2r,nz2r,nr+1,"pair:z2r"); + memory->create(z2r, nz2r, nr + 1, "pair:z2r"); // copy each element pair z2r to global z2r, only for I >= J @@ -324,7 +315,7 @@ void PairEAMAlloyIntel::file2array() // type2z2r is not used by non-opt // but set type2z2r to 0 since accessed by opt - int irow,icol; + int irow, icol; for (i = 1; i <= ntypes; i++) { for (j = 1; j <= ntypes; j++) { irow = map[i]; diff --git a/src/INTEL/pair_eam_fs_intel.cpp b/src/INTEL/pair_eam_fs_intel.cpp index 82bd0cb1e9..7b62378310 100644 --- a/src/INTEL/pair_eam_fs_intel.cpp +++ b/src/INTEL/pair_eam_fs_intel.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -43,24 +42,19 @@ PairEAMFSIntel::PairEAMFSIntel(LAMMPS *lmp) : PairEAMIntel(lmp) void PairEAMFSIntel::coeff(int narg, char **arg) { - int i,j; + int i, j; if (!allocated) allocate(); if (narg != 3 + atom->ntypes) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // ensure I,J args are * * - - if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) - error->all(FLERR,"Incorrect args for pair coefficients"); + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); // read EAM Finnis-Sinclair file if (fs) { - for (i = 0; i < fs->nelements; i++) delete [] fs->elements[i]; - delete [] fs->elements; - delete [] fs->mass; + for (i = 0; i < fs->nelements; i++) delete[] fs->elements[i]; + delete[] fs->elements; + delete[] fs->mass; memory->destroy(fs->frho); memory->destroy(fs->rhor); memory->destroy(fs->z2r); @@ -73,22 +67,23 @@ void PairEAMFSIntel::coeff(int narg, char **arg) // map[i] = which element the Ith atom type is, -1 if "NULL" for (i = 3; i < narg; i++) { - if (strcmp(arg[i],"NULL") == 0) { - map[i-2] = -1; + if (strcmp(arg[i], "NULL") == 0) { + map[i - 2] = -1; continue; } for (j = 0; j < fs->nelements; j++) - if (strcmp(arg[i],fs->elements[j]) == 0) break; - if (j < fs->nelements) map[i-2] = j; - else error->all(FLERR,"No matching element in EAM potential file"); + if (strcmp(arg[i], fs->elements[j]) == 0) break; + if (j < fs->nelements) + map[i - 2] = j; + else + error->all(FLERR, "No matching element in EAM potential file"); } // clear setflag since coeff() called once with I,J = * * int n = atom->ntypes; for (i = 1; i <= n; i++) - for (j = i; j <= n; j++) - setflag[i][j] = 0; + for (j = i; j <= n; j++) setflag[i][j] = 0; // set setflag i,j for type pairs where both are mapped to elements // set mass of atom type if i = j @@ -98,14 +93,14 @@ void PairEAMFSIntel::coeff(int narg, char **arg) for (j = i; j <= n; j++) { if (map[i] >= 0 && map[j] >= 0) { setflag[i][j] = 1; - if (i == j) atom->set_mass(FLERR,i,fs->mass[map[i]]); + if (i == j) atom->set_mass(FLERR, i, fs->mass[map[i]]); count++; } scale[i][j] = 1.0; } } - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } /* ---------------------------------------------------------------------- @@ -123,8 +118,7 @@ void PairEAMFSIntel::read_file(char *filename) // transparently convert units for supported conversions int unit_convert = reader.get_unit_convert(); - double conversion_factor = utils::get_conversion_factor(utils::ENERGY, - unit_convert); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, unit_convert); try { reader.skip_line(); reader.skip_line(); @@ -135,21 +129,21 @@ void PairEAMFSIntel::read_file(char *filename) file->nelements = values.next_int(); if (values.count() != file->nelements + 1) - error->one(FLERR,"Incorrect element names in EAM potential file"); + error->one(FLERR, "Incorrect element names in EAM potential file"); - file->elements = new char*[file->nelements]; + file->elements = new char *[file->nelements]; for (int i = 0; i < file->nelements; i++) file->elements[i] = utils::strdup(values.next_string()); values = reader.next_values(5); file->nrho = values.next_int(); file->drho = values.next_double(); - file->nr = values.next_int(); - file->dr = values.next_double(); - file->cut = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) - error->one(FLERR,"Invalid EAM potential file"); + error->one(FLERR, "Invalid EAM potential file"); memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); @@ -158,13 +152,12 @@ void PairEAMFSIntel::read_file(char *filename) for (int i = 0; i < file->nelements; i++) { values = reader.next_values(2); - values.next_int(); // ignore + values.next_int(); // ignore file->mass[i] = values.next_double(); reader.next_dvector(&file->frho[i][1], file->nrho); if (unit_convert) { - for (int j = 1; j <= file->nrho; ++j) - file->frho[i][j] *= conversion_factor; + for (int j = 1; j <= file->nrho; ++j) file->frho[i][j] *= conversion_factor; } for (int j = 0; j < file->nelements; j++) { @@ -176,8 +169,7 @@ void PairEAMFSIntel::read_file(char *filename) for (int j = 0; j <= i; j++) { reader.next_dvector(&file->z2r[i][j][1], file->nr); if (unit_convert) { - for (int k = 1; k <= file->nr; ++k) - file->z2r[i][j][k] *= conversion_factor; + for (int k = 1; k <= file->nr; ++k) file->z2r[i][j][k] *= conversion_factor; } } } @@ -197,7 +189,7 @@ void PairEAMFSIntel::read_file(char *filename) // allocate memory on other procs if (comm->me != 0) { - file->elements = new char*[file->nelements]; + file->elements = new char *[file->nelements]; for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); @@ -226,9 +218,7 @@ void PairEAMFSIntel::read_file(char *filename) // broadcast file->z2r for (int i = 0; i < file->nelements; i++) { - for (int j = 0; j <= i; j++) { - MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); - } + for (int j = 0; j <= i; j++) { MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } } } @@ -238,7 +228,7 @@ void PairEAMFSIntel::read_file(char *filename) void PairEAMFSIntel::file2array() { - int i,j,m,n; + int i, j, m, n; int ntypes = atom->ntypes; // set function params directly from fs file @@ -247,7 +237,7 @@ void PairEAMFSIntel::file2array() nr = fs->nr; drho = fs->drho; dr = fs->dr; - rhomax = (nrho-1) * drho; + rhomax = (nrho - 1) * drho; // ------------------------------------------------------------------ // setup frho arrays @@ -258,7 +248,7 @@ void PairEAMFSIntel::file2array() nfrho = fs->nelements + 1; memory->destroy(frho); - memory->create(frho,nfrho,nrho+1,"pair:frho"); + memory->create(frho, nfrho, nrho + 1, "pair:frho"); // copy each element's frho to global frho @@ -268,15 +258,17 @@ void PairEAMFSIntel::file2array() // add extra frho of zeroes for non-EAM types to point to (pair hybrid) // this is necessary b/c fp is still computed for non-EAM atoms - for (m = 1; m <= nrho; m++) frho[nfrho-1][m] = 0.0; + for (m = 1; m <= nrho; m++) frho[nfrho - 1][m] = 0.0; // type2frho[i] = which frho array (0 to nfrho-1) each atom type maps to // if atom type doesn't point to element (non-EAM atom in pair hybrid) // then map it to last frho array of zeroes for (i = 1; i <= ntypes; i++) - if (map[i] >= 0) type2frho[i] = map[i]; - else type2frho[i] = nfrho-1; + if (map[i] >= 0) + type2frho[i] = map[i]; + else + type2frho[i] = nfrho - 1; // ------------------------------------------------------------------ // setup rhor arrays @@ -287,7 +279,7 @@ void PairEAMFSIntel::file2array() nrhor = fs->nelements * fs->nelements; memory->destroy(rhor); - memory->create(rhor,nrhor,nr+1,"pair:rhor"); + memory->create(rhor, nrhor, nr + 1, "pair:rhor"); // copy each element pair rhor to global rhor @@ -303,8 +295,7 @@ void PairEAMFSIntel::file2array() // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used for (i = 1; i <= ntypes; i++) - for (j = 1; j <= ntypes; j++) - type2rhor[i][j] = map[i] * fs->nelements + map[j]; + for (j = 1; j <= ntypes; j++) type2rhor[i][j] = map[i] * fs->nelements + map[j]; // ------------------------------------------------------------------ // setup z2r arrays @@ -313,9 +304,9 @@ void PairEAMFSIntel::file2array() // allocate z2r arrays // nz2r = N*(N+1)/2 where N = # of fs elements - nz2r = fs->nelements * (fs->nelements+1) / 2; + nz2r = fs->nelements * (fs->nelements + 1) / 2; memory->destroy(z2r); - memory->create(z2r,nz2r,nr+1,"pair:z2r"); + memory->create(z2r, nz2r, nr + 1, "pair:z2r"); // copy each element pair z2r to global z2r, only for I >= J @@ -334,7 +325,7 @@ void PairEAMFSIntel::file2array() // type2z2r is not used by non-opt // but set type2z2r to 0 since accessed by opt - int irow,icol; + int irow, icol; for (i = 1; i <= ntypes; i++) { for (j = 1; j <= ntypes; j++) { irow = map[i]; diff --git a/src/KIM/fix_store_kim.cpp b/src/KIM/fix_store_kim.cpp index 415ba4c410..44c2ccaa1d 100644 --- a/src/KIM/fix_store_kim.cpp +++ b/src/KIM/fix_store_kim.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -69,11 +68,11 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixStoreKIM::FixStoreKIM(LAMMPS *lmp, int narg, char **arg) - : Fix(lmp, narg, arg), simulator_model(nullptr), model_name(nullptr), - model_units(nullptr), user_units(nullptr) +FixStoreKIM::FixStoreKIM(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), simulator_model(nullptr), model_name(nullptr), model_units(nullptr), + user_units(nullptr) { - if (narg != 3) error->all(FLERR,"Illegal fix STORE/KIM command"); + if (narg != 3) error->all(FLERR, "Illegal fix STORE/KIM command"); } /* ---------------------------------------------------------------------- */ @@ -83,25 +82,25 @@ FixStoreKIM::~FixStoreKIM() // free associated storage if (simulator_model) { - auto sm = (KIM_SimulatorModel *)simulator_model; + auto sm = (KIM_SimulatorModel *) simulator_model; KIM_SimulatorModel_Destroy(&sm); simulator_model = nullptr; } if (model_name) { - auto mn = (char *)model_name; + auto mn = (char *) model_name; delete[] mn; model_name = nullptr; } if (model_units) { - auto mu = (char *)model_units; + auto mu = (char *) model_units; delete[] mu; model_units = nullptr; } if (user_units) { - auto uu = (char *)user_units; + auto uu = (char *) user_units; delete[] uu; user_units = nullptr; } @@ -121,38 +120,44 @@ void FixStoreKIM::setptr(const std::string &name, void *ptr) { if (name == "simulator_model") { if (simulator_model) { - auto sm = (KIM_SimulatorModel *)simulator_model; + auto sm = (KIM_SimulatorModel *) simulator_model; KIM_SimulatorModel_Destroy(&sm); } simulator_model = ptr; } else if (name == "model_name") { if (model_name) { - auto mn = (char *)model_name; + auto mn = (char *) model_name; delete[] mn; } model_name = ptr; } else if (name == "model_units") { if (model_units) { - auto mu = (char *)model_units; + auto mu = (char *) model_units; delete[] mu; } model_units = ptr; } else if (name == "user_units") { if (user_units) { - auto uu = (char *)user_units; + auto uu = (char *) user_units; delete[] uu; } user_units = ptr; - } else error->all(FLERR,"Unknown property in fix STORE/KIM"); + } else + error->all(FLERR, "Unknown property in fix STORE/KIM"); } /* ---------------------------------------------------------------------- */ void *FixStoreKIM::getptr(const std::string &name) { - if (name == "simulator_model") return simulator_model; - else if (name == "model_name") return model_name; - else if (name == "model_units") return model_units; - else if (name == "user_units") return user_units; - else return nullptr; + if (name == "simulator_model") + return simulator_model; + else if (name == "model_name") + return model_name; + else if (name == "model_units") + return model_units; + else if (name == "user_units") + return user_units; + else + return nullptr; } diff --git a/src/KIM/kim_command.cpp b/src/KIM/kim_command.cpp index 820e4dcba7..57871e964b 100644 --- a/src/KIM/kim_command.cpp +++ b/src/KIM/kim_command.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -70,40 +69,40 @@ using namespace LAMMPS_NS; static constexpr const char *const cite_openkim = - "OpenKIM Project: doi:10.1007/s11837-011-0102-6\n\n" - "@Article{tadmor:elliott:2011,\n" - " author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller " - "and C. A. Becker},\n" - " title = {The potential of atomistic simulations and the {K}nowledgebase of " - "{I}nteratomic {M}odels},\n" - " journal = {{JOM}},\n" - " year = 2011,\n" - " volume = 63,\n" - " number = 17,\n" - " pages = {17},\n" - " doi = {10.1007/s11837-011-0102-6}\n" - "}\n\n"; + "OpenKIM Project: doi:10.1007/s11837-011-0102-6\n\n" + "@Article{tadmor:elliott:2011,\n" + " author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller " + "and C. A. Becker},\n" + " title = {The potential of atomistic simulations and the {K}nowledgebase of " + "{I}nteratomic {M}odels},\n" + " journal = {{JOM}},\n" + " year = 2011,\n" + " volume = 63,\n" + " number = 17,\n" + " pages = {17},\n" + " doi = {10.1007/s11837-011-0102-6}\n" + "}\n\n"; static constexpr const char *const cite_openkim_query = - "OpenKIM query: doi:10.1063/5.0014267\n\n" - "@Article{karls:bierbaum:2020,\n" - " author = {D. S. Karls and M. Bierbaum and A. A. Alemi and R. S. Elliott " - "and J. P. Sethna and E. B. Tadmor},\n" - " title = {The {O}pen{KIM} processing pipeline: {A} cloud-based automatic " - "material property computation engine},\n" - " journal = {{T}he {J}ournal of {C}hemical {P}hysics},\n" - " year = 2020,\n" - " volume = 153,\n" - " number = 6,\n" - " pages = {064104},\n" - " doi = {10.1063/5.0014267}\n" - "}\n\n"; + "OpenKIM query: doi:10.1063/5.0014267\n\n" + "@Article{karls:bierbaum:2020,\n" + " author = {D. S. Karls and M. Bierbaum and A. A. Alemi and R. S. Elliott " + "and J. P. Sethna and E. B. Tadmor},\n" + " title = {The {O}pen{KIM} processing pipeline: {A} cloud-based automatic " + "material property computation engine},\n" + " journal = {{T}he {J}ournal of {C}hemical {P}hysics},\n" + " year = 2020,\n" + " volume = 153,\n" + " number = 6,\n" + " pages = {064104},\n" + " doi = {10.1063/5.0014267}\n" + "}\n\n"; /* ---------------------------------------------------------------------- */ void KimCommand::command(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal kim command"); + if (narg < 1) error->all(FLERR, "Illegal kim command"); const std::string subcmd(arg[0]); narg--; @@ -132,5 +131,6 @@ void KimCommand::command(int narg, char **arg) auto cmd = new KimQuery(lmp); cmd->command(narg, arg); delete cmd; - } else error->all(FLERR,"Unknown kim subcommand {}", subcmd); + } else + error->all(FLERR, "Unknown kim subcommand {}", subcmd); } diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index 037fb2857e..f7dd01be49 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -76,6 +76,8 @@ extern "C" { } using namespace LAMMPS_NS; +using kim_units::get_kim_unit_names; +using kim_units::lammps_unit_conversion; /* ---------------------------------------------------------------------- */ @@ -96,7 +98,7 @@ void KimInit::command(int narg, char **arg) error->all(FLERR, "Illegal 'kim init' command.\n" "The argument followed by unit_style {} is an optional argument and when " - "is used must be unit_conversion_mode", + "used must be unit_conversion_mode", user_units); } } else @@ -109,58 +111,10 @@ void KimInit::command(int narg, char **arg) if (universe->nprocs > 1) MPI_Barrier(universe->uworld); determine_model_type_and_units(model_name, user_units, &model_units, pkim); - write_log_cite(lmp, model_type, model_name); - do_init(model_name, user_units, model_units, pkim); } -/* ---------------------------------------------------------------------- */ - -namespace { -void get_kim_unit_names(char const *const system, KIM_LengthUnit &lengthUnit, - KIM_EnergyUnit &energyUnit, KIM_ChargeUnit &chargeUnit, - KIM_TemperatureUnit &temperatureUnit, KIM_TimeUnit &timeUnit, Error *error) -{ - const std::string system_str(system); - if (system_str == "real") { - lengthUnit = KIM_LENGTH_UNIT_A; - energyUnit = KIM_ENERGY_UNIT_kcal_mol; - chargeUnit = KIM_CHARGE_UNIT_e; - temperatureUnit = KIM_TEMPERATURE_UNIT_K; - timeUnit = KIM_TIME_UNIT_fs; - } else if (system_str == "metal") { - lengthUnit = KIM_LENGTH_UNIT_A; - energyUnit = KIM_ENERGY_UNIT_eV; - chargeUnit = KIM_CHARGE_UNIT_e; - temperatureUnit = KIM_TEMPERATURE_UNIT_K; - timeUnit = KIM_TIME_UNIT_ps; - } else if (system_str == "si") { - lengthUnit = KIM_LENGTH_UNIT_m; - energyUnit = KIM_ENERGY_UNIT_J; - chargeUnit = KIM_CHARGE_UNIT_C; - temperatureUnit = KIM_TEMPERATURE_UNIT_K; - timeUnit = KIM_TIME_UNIT_s; - } else if (system_str == "cgs") { - lengthUnit = KIM_LENGTH_UNIT_cm; - energyUnit = KIM_ENERGY_UNIT_erg; - chargeUnit = KIM_CHARGE_UNIT_statC; - temperatureUnit = KIM_TEMPERATURE_UNIT_K; - timeUnit = KIM_TIME_UNIT_s; - } else if (system_str == "electron") { - lengthUnit = KIM_LENGTH_UNIT_Bohr; - energyUnit = KIM_ENERGY_UNIT_Hartree; - chargeUnit = KIM_CHARGE_UNIT_e; - temperatureUnit = KIM_TEMPERATURE_UNIT_K; - timeUnit = KIM_TIME_UNIT_fs; - } else if ((system_str == "lj") || (system_str == "micro") || (system_str == "nano")) { - error->all(FLERR, "LAMMPS unit_style {} not supported by KIM models", system_str); - } else { - error->all(FLERR, "Unknown unit_style"); - } -} -} // namespace - void KimInit::print_dirs(struct KIM_Collections *const collections) const { int kim_error = 0; @@ -312,12 +266,8 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM { // create storage proxy fix. delete existing fix, if needed. - int ifix = modify->find_fix("KIM_MODEL_STORE"); - if (ifix >= 0) modify->delete_fix(ifix); - modify->add_fix("KIM_MODEL_STORE all STORE/KIM"); - ifix = modify->find_fix("KIM_MODEL_STORE"); - - auto fix_store = dynamic_cast(modify->fix[ifix]); + if (modify->get_fix_by_id("KIM_MODEL_STORE")) modify->delete_fix("KIM_MODEL_STORE"); + auto fix_store = dynamic_cast(modify->add_fix("KIM_MODEL_STORE all STORE/KIM")); fix_store->setptr("model_name", (void *) model_name); fix_store->setptr("user_units", (void *) user_units); fix_store->setptr("model_units", (void *) model_units); @@ -471,9 +421,7 @@ void KimInit::do_variables(const std::string &from, const std::string &to) } ier = lammps_unit_conversion(units[i], from, to, conversion_factor); if (ier != 0) - error->all(FLERR, - "Unable to obtain conversion factor: " - "unit = {}; from = {}; to = {}", + error->all(FLERR, "Unable to obtain conversion factor: unit = {}; from = {}; to = {}", units[i], from, to); variable->internal_set(v_unit, conversion_factor); diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 5a91109e53..1f4f84e648 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -85,11 +85,10 @@ using namespace LAMMPS_NS; void KimInteractions::command(int narg, char **arg) { - if (narg < 1) error->all(FLERR, "Illegal 'kim interactions' command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "kim interactions", error); if (!domain->box_exist) - error->all(FLERR, "Must use 'kim interactions' command after " - "simulation box is defined"); + error->all(FLERR, "Use of 'kim interactions' before simulation box is defined"); do_setup(narg, arg); } @@ -103,11 +102,9 @@ void KimInteractions::do_setup(int narg, char **arg) if ((narg == 1) && (arg_str == "fixed_types")) { fixed_types = true; } else if (narg != atom->ntypes) { - error->all(FLERR, "Illegal 'kim interactions' command.\nThe " - "LAMMPS simulation has {} atom type(s), but " - "{} chemical species passed to the " - "'kim interactions' command", - atom->ntypes, narg); + error->all(FLERR, "Illegal 'kim interactions' command.\nThe LAMMPS simulation has {} atom " + "type(s), but {} chemical species passed to the 'kim interactions' command", + atom->ntypes, narg); } else { fixed_types = false; } @@ -119,16 +116,14 @@ void KimInteractions::do_setup(int narg, char **arg) // retrieve model name and pointer to simulator model class instance. // validate model name if not given as null pointer. - int ifix = modify->find_fix("KIM_MODEL_STORE"); - if (ifix >= 0) { - auto fix_store = dynamic_cast(modify->fix[ifix]); + auto fix_store = dynamic_cast(modify->get_fix_by_id("KIM_MODEL_STORE")); + if (fix_store) { model_name = (char *)fix_store->getptr("model_name"); simulatorModel = (KIM_SimulatorModel *)fix_store->getptr("simulator_model"); } else error->all(FLERR, "Must use 'kim init' before 'kim interactions'"); // Begin output to log file - input->write_echo("#=== BEGIN kim interactions ===========================" - "=======\n"); + input->write_echo("#=== BEGIN kim interactions ==================================\n"); if (simulatorModel) { auto first_visit = input->variable->find("kim_update"); @@ -165,8 +160,8 @@ void KimInteractions::do_setup(int narg, char **arg) if (atom_type_sym == sim_species) species_is_supported = true; } if (!species_is_supported) { - error->all(FLERR, "Species '{}' is not supported by this " - "KIM Simulator Model", atom_type_sym); + error->all(FLERR, "Species '{}' is not supported by this KIM Simulator Model", + atom_type_sym); } } } else { @@ -179,18 +174,15 @@ void KimInteractions::do_setup(int narg, char **arg) const char *sim_field, *sim_value; KIM_SimulatorModel_GetNumberOfSimulatorFields(simulatorModel, &sim_fields); for (int i = 0; i < sim_fields; ++i) { - KIM_SimulatorModel_GetSimulatorFieldMetadata( - simulatorModel, i, &sim_lines, &sim_field); + KIM_SimulatorModel_GetSimulatorFieldMetadata(simulatorModel, i, &sim_lines, &sim_field); const std::string sim_field_str(sim_field); if (sim_field_str == "units") { - KIM_SimulatorModel_GetSimulatorFieldLine( - simulatorModel, i, 0, &sim_value); + KIM_SimulatorModel_GetSimulatorFieldLine(simulatorModel, i, 0, &sim_value); - const std::string sim_value_str(sim_value); - const std::string unit_style_str(update->unit_style); - if (sim_value_str != unit_style_str) - error->all(FLERR, "Incompatible units for KIM Simulator Model"); + if (strcmp(sim_value, update->unit_style) != 0) + error->all(FLERR, "Incompatible units for KIM Simulator Model: {} vs {}", + sim_value, update->unit_style); } } @@ -217,8 +209,7 @@ void KimInteractions::do_setup(int narg, char **arg) no_model_definition = false; for (int j = 0; j < sim_lines; ++j) { - KIM_SimulatorModel_GetSimulatorFieldLine( - simulatorModel, i, j, &sim_value); + KIM_SimulatorModel_GetSimulatorFieldLine(simulatorModel, i, j, &sim_value); if (utils::strmatch(sim_value, "^KIM_SET_TYPE_PARAMETERS")) { // Notes regarding the KIM_SET_TYPE_PARAMETERS command // * This is an INTERNAL command. @@ -264,8 +255,7 @@ void KimInteractions::do_setup(int narg, char **arg) } // End output to log file - input->write_echo("#=== END kim interactions =============================" - "=======\n\n"); + input->write_echo("#=== END kim interactions ====================================\n\n"); } /* ---------------------------------------------------------------------- */ @@ -276,8 +266,7 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con const std::string key = words[1]; if (key != "pair" && key != "charge") - error->one(FLERR, "Unrecognized KEY {} for " - "KIM_SET_TYPE_PARAMETERS command", key); + error->one(FLERR, "Unrecognized KEY {} for KIM_SET_TYPE_PARAMETERS command", key); std::string filename = words[2]; std::vector species(words.begin() + 3, words.end()); @@ -287,7 +276,7 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con FILE *fp = nullptr; if (comm->me == 0) { fp = fopen(filename.c_str(), "r"); - if (fp == nullptr) error->one(FLERR, "Parameter file not found"); + if (fp == nullptr) error->one(FLERR, "Parameter file {} not found", filename); } char line[MAXLINE], *ptr; diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index 6473cb2ad0..f72df81989 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -63,6 +63,7 @@ #include "fix_store_kim.h" #include "force.h" #include "input.h" +#include "kim_units.h" #include "modify.h" #include "pair_kim.h" #include "variable.h" @@ -77,61 +78,7 @@ extern "C" } using namespace LAMMPS_NS; - -/* ---------------------------------------------------------------------- */ - -namespace -{ -void get_kim_unit_names( - char const *const system, - KIM_LengthUnit &lengthUnit, - KIM_EnergyUnit &energyUnit, - KIM_ChargeUnit &chargeUnit, - KIM_TemperatureUnit &temperatureUnit, - KIM_TimeUnit &timeUnit, - Error *error) -{ - const std::string system_str(system); - if (system_str == "real") { - lengthUnit = KIM_LENGTH_UNIT_A; - energyUnit = KIM_ENERGY_UNIT_kcal_mol; - chargeUnit = KIM_CHARGE_UNIT_e; - temperatureUnit = KIM_TEMPERATURE_UNIT_K; - timeUnit = KIM_TIME_UNIT_fs; - } else if (system_str == "metal") { - lengthUnit = KIM_LENGTH_UNIT_A; - energyUnit = KIM_ENERGY_UNIT_eV; - chargeUnit = KIM_CHARGE_UNIT_e; - temperatureUnit = KIM_TEMPERATURE_UNIT_K; - timeUnit = KIM_TIME_UNIT_ps; - } else if (system_str == "si") { - lengthUnit = KIM_LENGTH_UNIT_m; - energyUnit = KIM_ENERGY_UNIT_J; - chargeUnit = KIM_CHARGE_UNIT_C; - temperatureUnit = KIM_TEMPERATURE_UNIT_K; - timeUnit = KIM_TIME_UNIT_s; - } else if (system_str == "cgs") { - lengthUnit = KIM_LENGTH_UNIT_cm; - energyUnit = KIM_ENERGY_UNIT_erg; - chargeUnit = KIM_CHARGE_UNIT_statC; - temperatureUnit = KIM_TEMPERATURE_UNIT_K; - timeUnit = KIM_TIME_UNIT_s; - } else if (system_str == "electron") { - lengthUnit = KIM_LENGTH_UNIT_Bohr; - energyUnit = KIM_ENERGY_UNIT_Hartree; - chargeUnit = KIM_CHARGE_UNIT_e; - temperatureUnit = KIM_TEMPERATURE_UNIT_K; - timeUnit = KIM_TIME_UNIT_fs; - } else if ((system_str == "lj") || - (system_str == "micro") || - (system_str == "nano")) { - error->all(FLERR, "LAMMPS unit_style {} not supported " - "by KIM models", system_str); - } else { - error->all(FLERR, "Unknown unit_style"); - } -} -} // namespace +using kim_units::get_kim_unit_names; /* ---------------------------------------------------------------------- */ @@ -159,20 +106,17 @@ void KimParam::command(int narg, char **arg) error->all(FLERR, "Incorrect arguments in 'kim param' command.\n" "'kim param get/set' is mandatory"); - int const ifix = modify->find_fix("KIM_MODEL_STORE"); - if (ifix >= 0) { - auto fix_store = reinterpret_cast(modify->fix[ifix]); - - KIM_SimulatorModel *simulatorModel = - reinterpret_cast( - fix_store->getptr("simulator_model")); + auto fix_store = dynamic_cast(modify->get_fix_by_id("KIM_MODEL_STORE")); + if (fix_store) { + auto *simulatorModel = reinterpret_cast( + fix_store->getptr("simulator_model")); if (simulatorModel) error->all(FLERR, "'kim param' can only be used with a KIM Portable Model"); } - input->write_echo(fmt::format("#=== BEGIN kim param {} ===================" - "==================\n", kim_param_get_set)); + input->write_echo(fmt::format("#=== BEGIN kim param {} =====================================\n", + kim_param_get_set)); KIM_Model *pkim = nullptr; @@ -431,6 +375,6 @@ void KimParam::command(int narg, char **arg) } else error->all(FLERR, "This model has No mutable parameters"); - input->write_echo(fmt::format("#=== END kim param {} =====================" - "==================\n", kim_param_get_set)); + input->write_echo(fmt::format("#=== END kim param {} =======================================\n", + kim_param_get_set)); } diff --git a/src/KIM/kim_param.h b/src/KIM/kim_param.h index d160d2f1b1..daefb13017 100644 --- a/src/KIM/kim_param.h +++ b/src/KIM/kim_param.h @@ -67,7 +67,5 @@ class KimParam : protected Pointers { KimParam(class LAMMPS *lmp); void command(int, char **); }; - } // namespace LAMMPS_NS - #endif diff --git a/src/KIM/kim_property.cpp b/src/KIM/kim_property.cpp index 7d060ad8b1..6ddebeefc2 100644 --- a/src/KIM/kim_property.cpp +++ b/src/KIM/kim_property.cpp @@ -85,14 +85,13 @@ void KimProperty::command(int narg, char **arg) { #if LMP_PYTHON #if PY_MAJOR_VERSION >= 3 - if (narg < 2) error->all(FLERR, "Invalid 'kim property' command"); + if (narg < 2) utils::missing_cmd_args(FLERR, "kim property", error); const std::string subcmd(arg[0]); if ((subcmd != "create") && (subcmd != "destroy") && (subcmd != "modify") && (subcmd != "remove") && (subcmd != "dump")) { - std::string msg("Incorrect arguments in 'kim property' command.\n"); - msg += "'kim property create/destroy/modify/remove/dump' is mandatory"; - error->all(FLERR, msg); + error->all(FLERR, "Incorrect first argument {} to 'kim property' command.\n" + "One of create, destroy, modify, remove, or dump is mandatory", subcmd); } input->write_echo("#=== kim property =====================================" @@ -117,12 +116,11 @@ void KimProperty::command(int narg, char **arg) kim_property = PyImport_Import(obj); if (!kim_property) { PyGILState_Release(gstate); - std::string msg("Unable to import Python kim_property module!"); - msg += "\nkim-property Python package can be installed with pip:\n"; - msg += "'pip install kim-property'\nSee the installation instructions "; - msg += "at\nhttps://github.com/openkim/kim-property#installing-kim-"; - msg += "property\nfor detailed information"; - error->all(FLERR, msg); + error->all(FLERR, "Unable to import Python kim_property module!\n" + "kim-property Python package can be installed with pip:\n" + "'pip install kim-property'\nSee the installation instructions at\n" + "https://github.com/openkim/kim-property#installing-kim-property\n" + "for detailed information"); } // Decrementing of the reference count @@ -147,9 +145,8 @@ void KimProperty::command(int narg, char **arg) PyObject_GetAttrString(kim_property, "kim_property_create"); if (!pFunc) { PyGILState_Release(gstate); - std::string msg("Unable to get an attribute named "); - msg += "'kim_property_create' from a kim_property object"; - error->all(FLERR, msg); + error->all(FLERR, "Unable to get an attribute named 'kim_property_create' from " + "a kim_property object"); } // Decrementing of the reference count @@ -182,16 +179,13 @@ void KimProperty::command(int narg, char **arg) if (!pValue) { PyErr_Print(); PyGILState_Release(gstate); - std::string msg("Python 'kim_property_create' function "); - msg += "evaluation failed"; - error->one(FLERR, msg); + error->all(FLERR, "Python 'kim_property_create' function evaluation failed"); } // Python function returned a string value const char *pystr = PyUnicode_AsUTF8(pValue); if (kim_str) input->variable->set_string("kim_property_str", pystr); - else - input->variable->set(fmt::format("kim_property_str string '{}'", pystr)); + else input->variable->set(fmt::format("kim_property_str string '{}'", pystr)); Py_XDECREF(pArgs); Py_XDECREF(pFunc); @@ -216,9 +210,8 @@ void KimProperty::command(int narg, char **arg) PyObject_GetAttrString(kim_property, "kim_property_destroy"); if (!pFunc) { PyGILState_Release(gstate); - std::string msg("Unable to get an attribute named "); - msg += "'kim_property_destroy' from a kim_property object"; - error->all(FLERR, msg); + error->all(FLERR, "Unable to get an attribute named 'kim_property_destroy' " + "from a kim_property object"); } // Decrementing of the reference count @@ -244,9 +237,7 @@ void KimProperty::command(int narg, char **arg) if (!pValue) { PyErr_Print(); PyGILState_Release(gstate); - std::string msg("Python 'kim_property_destroy' function "); - msg += "evaluation failed"; - error->one(FLERR, msg); + error->all(FLERR, "Python 'kim_property_destroy' function evaluation failed"); } // Python function returned a string value @@ -276,9 +267,8 @@ void KimProperty::command(int narg, char **arg) PyObject_GetAttrString(kim_property, "kim_property_modify"); if (!pFunc) { PyGILState_Release(gstate); - std::string msg("Unable to get an attribute named "); - msg += "'kim_property_modify' from a kim_property object"; - error->all(FLERR, msg); + error->all(FLERR, "Unable to get an attribute named 'kim_property_modify' " + "from a kim_property object"); } // Decrementing of the reference count @@ -309,9 +299,7 @@ void KimProperty::command(int narg, char **arg) if (!pValue) { PyErr_Print(); PyGILState_Release(gstate); - std::string msg("Python 'kim_property_modify' function "); - msg += "evaluation failed"; - error->one(FLERR, msg); + error->all(FLERR, "Python 'kim_property_modify' function evaluation failed"); } // Python function returned a string value @@ -341,9 +329,8 @@ void KimProperty::command(int narg, char **arg) PyObject_GetAttrString(kim_property, "kim_property_remove"); if (!pFunc) { PyGILState_Release(gstate); - std::string msg("Unable to get an attribute named "); - msg += "'kim_property_remove' from a kim_property object"; - error->all(FLERR, msg); + error->all(FLERR, "Unable to get an attribute named " + "'kim_property_remove' from a kim_property object"); } // Decrementing of the reference count @@ -374,9 +361,7 @@ void KimProperty::command(int narg, char **arg) if (!pValue) { PyErr_Print(); PyGILState_Release(gstate); - std::string msg("Python 'kim_property_remove' function "); - msg += "evaluation failed"; - error->one(FLERR, msg); + error->all(FLERR, "Python 'kim_property_remove' function evaluation failed"); } // Python function returned a string value @@ -404,9 +389,8 @@ void KimProperty::command(int narg, char **arg) PyObject_GetAttrString(kim_property, "kim_property_dump"); if (!pFunc) { PyGILState_Release(gstate); - std::string msg("Unable to get an attribute named "); - msg += "'kim_property_dump' from a kim_property object"; - error->all(FLERR, msg); + error->all(FLERR, "Unable to get an attribute named " + "'kim_property_dump' from a kim_property object"); } // Decrementing of the reference count @@ -428,14 +412,12 @@ void KimProperty::command(int narg, char **arg) if (comm->me == 0) { // call the Python kim_property_dump function - // error check with one() since only some procs may fail + // error check with one() since only root process calls. pValue = PyObject_CallObject(pFunc, pArgs); if (!pValue) { PyErr_Print(); PyGILState_Release(gstate); - std::string msg("Python 'kim_property_dump' function "); - msg += "evaluation failed"; - error->one(FLERR, msg); + error->one(FLERR, "Python 'kim_property_dump' function evaluation failed"); } } else pValue = nullptr; diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp index ebb1790e6e..610ec18fcc 100644 --- a/src/KIM/kim_query.cpp +++ b/src/KIM/kim_query.cpp @@ -136,11 +136,9 @@ void KimQuery::command(int narg, char **arg) // check the query_args format (a series of keyword=value pairs) for (int i = 2; i < narg; ++i) { if (!utils::strmatch(arg[i], "[=][\\[].*[\\]]")) - error->all(FLERR, "Illegal query format.\nInput argument " - "of `{}` to 'kim query' is wrong. The " - "query format is the keyword=[value], " - "where value is always an array of one or " - "more comma-separated items", arg[i]); + error->all(FLERR, "Illegal query format.\nInput argument of `{}` to 'kim query' is wrong. " + "The query format is the keyword=[value], where value is always an array of one " + "or more comma-separated items", arg[i]); } if (query_function != "get_available_models") { @@ -156,15 +154,13 @@ void KimQuery::command(int narg, char **arg) // if the model name is not provided by the user if (model_name.empty()) { // check if we had a kim init command by finding fix STORE/KIM - const int ifix = modify->find_fix("KIM_MODEL_STORE"); - if (ifix >= 0) { - auto fix_store = dynamic_cast(modify->fix[ifix]); + auto fix_store = dynamic_cast(modify->get_fix_by_id("KIM_MODEL_STORE")); + if (fix_store) { char *model_name_c = (char *) fix_store->getptr("model_name"); model_name = model_name_c; } else { - error->all(FLERR, "Illegal query format.\nMust use 'kim init' " - "before 'kim query' or must provide the model name " - "after query function with the format of " + error->all(FLERR, "Illegal query format.\nMust use 'kim init' before 'kim query' " + "or must provide the model name after query function with the format of " "'model=[model_name]'"); } } @@ -179,16 +175,14 @@ void KimQuery::command(int narg, char **arg) // and then the error message that was returned by the web server if (strlen(value) == 0) { - auto msg = fmt::format("OpenKIM query failed: {}", value + 1); - delete [] value; - error->all(FLERR, msg); + error->all(FLERR, "OpenKIM query failed: {}", value + 1); + delete[] value; } else if (strcmp(value, "EMPTY") == 0) { - delete [] value; + delete[] value; error->all(FLERR, "OpenKIM query returned no results"); } - input->write_echo("#=== BEGIN kim-query ==================================" - "=======\n"); + input->write_echo("#=== BEGIN kim-query =========================================\n"); // trim list of models to those that are installed on the system if (query_function == "get_available_models") { Tokenizer vals(value, ", \""); @@ -199,7 +193,7 @@ void KimQuery::command(int narg, char **arg) KIM_CollectionItemType typ; if (KIM_Collections_Create(&collections)) { - delete [] value; + delete[] value; error->all(FLERR, "Unable to access KIM Collections to find Model"); } @@ -219,7 +213,7 @@ void KimQuery::command(int narg, char **arg) fmt::format("# Missing OpenKIM models: {}\n\n", missing)); if (available.empty()) { - delete [] value; + delete[] value; error->all(FLERR,"There are no matching OpenKIM models installed on the system"); } @@ -262,13 +256,12 @@ void KimQuery::command(int narg, char **arg) input->variable->set(setcmd); input->write_echo(fmt::format("variable {}\n", setcmd)); } - input->write_echo("#=== END kim-query ====================================" - "=======\n\n"); + input->write_echo("#=== END kim-query ===========================================\n\n"); - delete [] value; + delete[] value; #else - error->all(FLERR, "Cannot use 'kim query' command when KIM package " - "is compiled without support for libcurl"); + error->all(FLERR, "Cannot use 'kim query' command when KIM package is compiled without " + "support for libcurl"); #endif } diff --git a/src/KIM/kim_units.cpp b/src/KIM/kim_units.cpp index 7c57e3b71a..7687481cb9 100644 --- a/src/KIM/kim_units.cpp +++ b/src/KIM/kim_units.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -54,179 +53,182 @@ Designed for use with the kim-api-2.0.2 (and newer) package ------------------------------------------------------------------------- */ +#include "kim_units.h" + +#include "error.h" + #include #include #include #include using namespace std; - -namespace -{ +using namespace LAMMPS_NS; +using namespace kim_units; // Constants of nature and basic conversion factors // Source: https://physics.nist.gov/cuu/Constants/Table/allascii.txt // Working with NIST values even when there are newer values for // compatibility with LAMMPS +// clang-format off + /*---------------------- Fundamental constants ------------------------ */ -double const boltz_si = 1.38064852e-23; // [J K^-1] Boltzmann's factor - // (NIST value) -double const Nav = 6.022140857e23; // [unitless] Avogadro's number - // (NIST value) -// double const Nav = 6.02214076e23; // [unitless] Avogadro's number - // (official value May 2019) -double const me_si = 9.10938356e-31; // [kg] electron rest mass - // (NIST value) -// double me_si = 9.10938291e-31; // [kg] electron rest mass -double const e_si = 1.6021766208e-19; // [C] elementary charge - // (charge of an electron/proton) - // (NIST value) +static double constexpr boltz_si = 1.38064852e-23; // [J K^-1] Boltzmann's factor + // (NIST value) +static double constexpr Nav = 6.022140857e23; // [unitless] Avogadro's number (NIST value) +// static double constexp Nav = 6.02214076e23; // [unitless] Avogadro's number + // (official value May 2019) +static double constexpr me_si = 9.10938356e-31; // [kg] electron rest mass (NIST value) +// static double constexpr me_si = 9.10938291e-31; // [kg] electron rest mass +static double constexpr e_si = 1.6021766208e-19; // [C] elementary charge + // (charge of an electron/proton) + // (NIST value) /*---------------------- Distance units ------------------------ */ -double const bohr_si = 5.2917721067e-11; // [m] Bohr unit (distance between - // nucleus and electron in H) - // (NIST value) -double const angstrom_si = 1e-10; // [m] Angstrom -double const centimeter_si = 1e-2; // [m] centimeter -double const micrometer_si = 1e-6; // [m] micrometer (micron) -double const nanometer_si = 1e-9; // [m] nanometer +static double constexpr bohr_si = 5.2917721067e-11; // [m] Bohr unit (distance between + // nucleus and electron in H) (NIST value) +static double constexpr angstrom_si = 1e-10; // [m] Angstrom +static double constexpr centimeter_si = 1e-2; // [m] centimeter +static double constexpr micrometer_si = 1e-6; // [m] micrometer (micron) +static double constexpr nanometer_si = 1e-9; // [m] nanometer /*---------------------- Mass units ------------------------ */ -double const gram_per_mole_si = 1e-3/Nav; // [kg] gram per mole -double const amu_si = 1e-3/Nav; // [kg] atomic mass unit (molecular - // weight) For example, the mean - // molecular weight of water - // is 18.015 atomic mass units - // (amu), so one mole of water - // weight 18.015 grams. -double const gram_si = 1e-3; // [kg] gram -double const picogram_si = 1e-15; // [kg] picogram -double const attogram_si = 1e-21; // [kg[ attogram +static double constexpr gram_per_mole_si = 1e-3/Nav; // [kg] gram per mole +static double constexpr amu_si = 1e-3/Nav; // [kg] atomic mass unit (molecular + // weight) For example, the mean + // molecular weight of water + // is 18.015 atomic mass units + // (amu), so one mole of water + // weight 18.015 grams. +static double constexpr gram_si = 1e-3; // [kg] gram +static double constexpr picogram_si = 1e-15; // [kg] picogram +static double constexpr attogram_si = 1e-21; // [kg[ attogram /*---------------------- Time units ------------------------ */ -double const atu_si = 2.418884326509e-17; // [s] atomic time unit - // ( = hbar/E_h where E_h is the - // Hartree energy) (NIST value) -double const atu_electron_si = atu_si*sqrt(amu_si/me_si); - // [s] atomic time unit - // used in electron system (see https://sourceforge.net/p/lammps/mailman/lammps-users/thread/BCA2BDB2-BA03-4280-896F-1E6120EF47B2%40caltech.edu/) -double const microsecond_si = 1e-6; // [s] microsecond -double const nanosecond_si = 1e-9; // [s] nanosecond -double const picosecond_si = 1e-12; // [s] picosecond -double const femtosecond_si = 1e-15; // [s] femtosecond +static double constexpr atu_si = 2.418884326509e-17; // [s] atomic time unit + // ( = hbar/E_h where E_h is the + // Hartree energy) (NIST value) +static double constexpr atu_electron_si = 5153034.567408186; // must not use sqrt() in constexpr +// static double constexpr atu_electron_si = atu_si*sqrt(amu_si/me_si); + // [s] atomic time unit + // used in electron system (see https://sourceforge.net/p/lammps/mailman/lammps-users/thread/BCA2BDB2-BA03-4280-896F-1E6120EF47B2%40caltech.edu/) +static double constexpr microsecond_si = 1e-6; // [s] microsecond +static double constexpr nanosecond_si = 1e-9; // [s] nanosecond +static double constexpr picosecond_si = 1e-12; // [s] picosecond +static double constexpr femtosecond_si = 1e-15; // [s] femtosecond /*---------------------- Density units ------------------------ */ -double const gram_per_centimetercu_si = - gram_si/pow(centimeter_si,3); // [kg/m^3] gram/centimeter^3 -double const amu_per_bohrcu_si = amu_si/pow(bohr_si,3); // [kg/m^3] amu/bohr^3 -double const picogram_per_micrometercu_si = - picogram_si/pow(micrometer_si,3); // [kg/m^3] picogram/micrometer^3 -double const attogram_per_nanometercu_si = - attogram_si/pow(nanometer_si,3); // [kg/m^3] attogram/nanometer^3 +static double constexpr gram_per_centimetercu_si = + gram_si/centimeter_si/centimeter_si/centimeter_si; // [kg/m^3] gram/centimeter^3 +static double constexpr amu_per_bohrcu_si = amu_si/bohr_si/bohr_si/bohr_si; // [kg/m^3] amu/bohr^3 +static double constexpr picogram_per_micrometercu_si = + picogram_si/micrometer_si/micrometer_si/micrometer_si; // [kg/m^3] picogram/micrometer^3 +static double constexpr attogram_per_nanometercu_si = + attogram_si/nanometer_si/nanometer_si/nanometer_si; // [kg/m^3] attogram/nanometer^3 /*---------------------- Energy/torque units ------------------------ */ -double const kcal_si = 4184.0; // [J] kilocalorie (heat energy - // involved in warming up one - // kilogram of water by one - // degree Kelvin) -double const ev_si = 1.6021766208e-19; // [J] electron volt (amount of - // energy gained or lost by the - // charge of a single electron - // moving across an electric - // potential difference of one - // volt.) (NIST value) -double const hartree_si = 4.359744650e-18; // [J] Hartree (approximately the - // electric potential energy of - // the hydrogen atom in its - // ground state) (NIST value) -double const kcal_per_mole_si = kcal_si/Nav;// [J] kcal/mole -double const erg_si = 1e-7; // [J] erg -double const dyne_centimeter_si = 1e-7; // [J[ dyne*centimeter -double const picogram_micrometersq_per_microsecondsq_si = - picogram_si*pow(micrometer_si,2)/pow(microsecond_si,2); - // [J] picogram*micrometer^2/ - // microsecond^2 -double const attogram_nanometersq_per_nanosecondsq_si = - attogram_si*pow(nanometer_si,2)/pow(nanosecond_si,2); - // [J] attogram*nanometer^2/ - // nanosecond^2 +static double constexpr kcal_si = 4184.0; // [J] kilocalorie (heat energy + // involved in warming up one + // kilogram of water by one + // degree Kelvin) +static double constexpr ev_si = 1.6021766208e-19; // [J] electron volt (amount of + // energy gained or lost by the + // charge of a single electron + // moving across an electric + // potential difference of one + // volt.) (NIST value) +static double constexpr hartree_si = 4.359744650e-18; // [J] Hartree (approximately the + // electric potential energy of + // the hydrogen atom in its + // ground state) (NIST value) +static double constexpr kcal_per_mole_si = kcal_si/Nav;// [J] kcal/mole +static double constexpr erg_si = 1e-7; // [J] erg +static double constexpr dyne_centimeter_si = 1e-7; // [J[ dyne*centimeter +static double constexpr picogram_micrometersq_per_microsecondsq_si = + picogram_si*micrometer_si/microsecond_si*micrometer_si/microsecond_si; + // [J] picogram*micrometer^2/ + // microsecond^2 +static double constexpr attogram_nanometersq_per_nanosecondsq_si = + attogram_si*nanometer_si/nanosecond_si*nanometer_si/nanosecond_si; + // [J] attogram*nanometer^2/ + // nanosecond^2 /*---------------------- Velocity units ------------------------ */ -double const angstrom_per_femtosecond_si = +static double constexpr angstrom_per_femtosecond_si = angstrom_si/femtosecond_si; // [m/s] Angstrom/femtosecond -double const angstrom_per_picosecond_si = +static double constexpr angstrom_per_picosecond_si = angstrom_si/picosecond_si; // [m/s] Angstrom/picosecond -double const micrometer_per_microsecond_si = +static double constexpr micrometer_per_microsecond_si = micrometer_si/microsecond_si; // [m/s] micrometer/microsecond -double const nanometer_per_nanosecond_si = +static double constexpr nanometer_per_nanosecond_si = nanometer_si/nanosecond_si; // [m/s] nanometer/nanosecond -double const centimeter_per_second_si = +static double constexpr centimeter_per_second_si = centimeter_si; // [m/s] centimeter/second -double const bohr_per_atu_electron_si = +static double constexpr bohr_per_atu_electron_si = bohr_si/atu_electron_si; // [m/s] bohr/atu /*---------------------- Force units ------------------------ */ -double const kcal_per_mole_angstrom_si = +static double constexpr kcal_per_mole_angstrom_si = kcal_per_mole_si/angstrom_si; // [N] kcal/(mole*Angstrom) -double const ev_per_angstrom_si = +static double constexpr ev_per_angstrom_si = ev_si/angstrom_si; // [N] eV/Angstrom -double const dyne_si = +static double constexpr dyne_si = dyne_centimeter_si/centimeter_si; // [N] dyne -double const hartree_per_bohr_si = +static double constexpr hartree_per_bohr_si = hartree_si/bohr_si; // [N] hartree/bohr -double const picogram_micrometer_per_microsecondsq_si = - picogram_si*micrometer_si/pow(microsecond_si,2); +static double constexpr picogram_micrometer_per_microsecondsq_si = + picogram_si*micrometer_si/microsecond_si/microsecond_si; // [N] picogram*micrometer/ // microsecond^2 -double const attogram_nanometer_per_nanosecondsq_si = - attogram_si*nanometer_si/pow(nanosecond_si,2); +static double constexpr attogram_nanometer_per_nanosecondsq_si = + attogram_si*nanometer_si/nanosecond_si/nanosecond_si; // [N] attogram*nanometer/ // nanosecond^2 /*---------------------- Pressure units ------------------------ */ -double const atmosphere_si = 101325.0; // [Pa] standard atmosphere (NIST value) -double const bar_si = 1e5; // [Pa] bar -double const dyne_per_centimetersq_si = - dyne_centimeter_si/pow(centimeter_si,3); +static double constexpr atmosphere_si = 101325.0; // [Pa] standard atmosphere (NIST value) +static double constexpr bar_si = 1e5; // [Pa] bar +static double constexpr dyne_per_centimetersq_si = + dyne_centimeter_si/centimeter_si/centimeter_si/centimeter_si; // [Pa] dyne/centimeter^2 -double const picogram_per_micrometer_microsecondsq_si = - picogram_si/(micrometer_si*pow(microsecond_si,2)); +static double constexpr picogram_per_micrometer_microsecondsq_si = + picogram_si/(micrometer_si*microsecond_si*microsecond_si); // [Pa] picogram/(micrometer* // microsecond^2) -double const attogram_per_nanometer_nanosecondsq_si = - attogram_si/(nanometer_si*pow(nanosecond_si,2)); +static double constexpr attogram_per_nanometer_nanosecondsq_si = + attogram_si/(nanometer_si*nanosecond_si*nanosecond_si); // [Pa] attogram/(nanometer*nanosecond^2) /*---------------------- Viscosity units ------------------------ */ -double const poise_si = 0.1; // [Pa*s] Poise -double const amu_per_bohr_femtosecond_si = +static double constexpr poise_si = 0.1; // [Pa*s] Poise +static double constexpr amu_per_bohr_femtosecond_si = amu_si/(bohr_si*femtosecond_si); // [Pa*s] amu/(bohr*femtosecond) -double const picogram_per_micrometer_microsecond_si = +static double constexpr picogram_per_micrometer_microsecond_si = picogram_si/(micrometer_si*microsecond_si); // [Pa*s] picogram/(micrometer* // microsecond) -double const attogram_per_nanometer_nanosecond_si = +static double constexpr attogram_per_nanometer_nanosecond_si = attogram_si/(nanometer_si*nanosecond_si); // [Pa*s] attogram/(nanometer* // nanosecond) @@ -234,39 +236,41 @@ double const attogram_per_nanometer_nanosecond_si = /*---------------------- Charge units ------------------------ */ -double const echarge_si = e_si; // [C] electron charge unit -double const statcoulomb_si = e_si/4.8032044e-10; // [C] Statcoulomb or esu +static double constexpr echarge_si = e_si; // [C] electron charge unit +static double constexpr statcoulomb_si = e_si/4.8032044e-10; // [C] Statcoulomb or esu // (value from LAMMPS units // documentation) -double const picocoulomb_si = 1e-12; // [C] picocoulomb +static double constexpr picocoulomb_si = 1e-12; // [C] picocoulomb /*---------------------- Dipole units ------------------------ */ -double const electron_angstrom_si = echarge_si*angstrom_si; +static double constexpr electron_angstrom_si = echarge_si*angstrom_si; // [C*m] electron*angstrom -double const statcoulomb_centimeter_si = statcoulomb_si*centimeter_si; +static double constexpr statcoulomb_centimeter_si = statcoulomb_si*centimeter_si; // [C*m] statcoulomb*centimeter -double const debye_si = 1e-18*statcoulomb_centimeter_si; +static double constexpr debye_si = 1e-18*statcoulomb_centimeter_si; // [C*m] Debye -double const picocoulomb_micrometer_si = picocoulomb_si*micrometer_si; +static double constexpr picocoulomb_micrometer_si = picocoulomb_si*micrometer_si; // [C*m] picocoulomb*micrometer -double const electron_nanometer_si = echarge_si*nanometer_si; +static double constexpr electron_nanometer_si = echarge_si*nanometer_si; // [C*m] electron*nanometer /*---------------------- Electric field units ------------------------ */ -double const volt_per_angstrom_si = 1.0/angstrom_si;// [V/m] volt/angstrom -double const statvolt_per_centimeter_si = +static double constexpr volt_per_angstrom_si = 1.0/angstrom_si;// [V/m] volt/angstrom +static double constexpr statvolt_per_centimeter_si = erg_si/(statcoulomb_si*centimeter_si); // [V/m] statvolt/centimeter -double const volt_per_centimeter_si = +static double constexpr volt_per_centimeter_si = 1.0/centimeter_si; // [V/m] volt/centimeter -double const volt_per_micrometer_si = +static double constexpr volt_per_micrometer_si = 1.0/micrometer_si; // [V/m] volt/micrometer -double const volt_per_nanometer_si = +static double constexpr volt_per_nanometer_si = 1.0/nanometer_si; // [V/m] volt/nanometer +namespace LAMMPS_NS { +namespace kim_units { // Define enumerations enum sys_type { @@ -388,20 +392,42 @@ enum units attogram_per_nanometercu = 1405 }; +void initialize_dictionaries(); +units get_lammps_system_unit(sys_type system_enum, unit_type unit_type_enum); +double get_mass_conversion_factor(units from_unit_enum, units to_unit_enum); +double get_distance_conversion_factor(units from_unit_enum, units to_unit_enum); +double get_time_conversion_factor(units from_unit_enum, units to_unit_enum); +double get_energy_conversion_factor(units from_unit_enum, units to_unit_enum); +double get_velocity_conversion_factor(units from_unit_enum, units to_unit_enum); +double get_force_conversion_factor(units from_unit_enum, units to_unit_enum); +double get_torque_conversion_factor(units from_unit_enum, units to_unit_enum); +double get_temperature_conversion_factor(units from_unit_enum, units to_unit_enum); +double get_pressure_conversion_factor(units from_unit_enum, units to_unit_enum); +double get_viscosity_conversion_factor(units from_unit_enum, units to_unit_enum); +double get_charge_conversion_factor(units from_unit_enum, units to_unit_enum); +double get_dipole_conversion_factor(units from_unit_enum, units to_unit_enum); +double get_efield_conversion_factor(units from_unit_enum, units to_unit_enum); +double get_density_conversion_factor(units from_unit_enum, units to_unit_enum); +double get_unit_conversion_factor(unit_type &unit_type_enum, sys_type from_system_enum, + sys_type to_system_enum); + +} +} + // Define dictionaries -map system_dic; -map unit_dic; -map units_real_dic; -map units_metal_dic; -map units_si_dic; -map units_cgs_dic; -map units_electron_dic; -map units_micro_dic; -map units_nano_dic; +static map system_dic; +static map unit_dic; +static map units_real_dic; +static map units_metal_dic; +static map units_si_dic; +static map units_cgs_dic; +static map units_electron_dic; +static map units_micro_dic; +static map units_nano_dic; /* ---------------------------------------------------------------------- */ -void initialize_dictionaries() +void kim_units::initialize_dictionaries() { system_dic["real"] = real; system_dic["metal"] = metal; @@ -537,7 +563,7 @@ void initialize_dictionaries() // Get the enumeration for the unit of type `unit_type_enum` // for LAMMPS system `system_enum`. -units get_lammps_system_unit(sys_type system_enum, unit_type unit_type_enum) +units kim_units::get_lammps_system_unit(sys_type system_enum, unit_type unit_type_enum) { switch(system_enum) { case real : @@ -561,7 +587,7 @@ units get_lammps_system_unit(sys_type system_enum, unit_type unit_type_enum) /* ---------------------------------------------------------------------- */ // Mass conversion -double get_mass_conversion_factor(units from_unit_enum, units to_unit_enum) +double kim_units::get_mass_conversion_factor(units from_unit_enum, units to_unit_enum) { map > conv; double to_si; @@ -619,7 +645,7 @@ double get_mass_conversion_factor(units from_unit_enum, units to_unit_enum) /* ---------------------------------------------------------------------- */ // Distance conversion -double get_distance_conversion_factor(units from_unit_enum, units to_unit_enum) +double kim_units::get_distance_conversion_factor(units from_unit_enum, units to_unit_enum) { map > conv; double to_si; @@ -677,7 +703,7 @@ double get_distance_conversion_factor(units from_unit_enum, units to_unit_enum) /* ---------------------------------------------------------------------- */ // Time conversion -double get_time_conversion_factor(units from_unit_enum, units to_unit_enum) +double kim_units::get_time_conversion_factor(units from_unit_enum, units to_unit_enum) { map > conv; double to_si; @@ -722,7 +748,7 @@ double get_time_conversion_factor(units from_unit_enum, units to_unit_enum) /* ---------------------------------------------------------------------- */ // Energy conversion -double get_energy_conversion_factor(units from_unit_enum, units to_unit_enum) +double kim_units::get_energy_conversion_factor(units from_unit_enum, units to_unit_enum) { map > conv; @@ -796,7 +822,7 @@ double get_energy_conversion_factor(units from_unit_enum, units to_unit_enum) /* ---------------------------------------------------------------------- */ // Velocity conversion -double get_velocity_conversion_factor(units from_unit_enum, units to_unit_enum) +double kim_units::get_velocity_conversion_factor(units from_unit_enum, units to_unit_enum) { map > conv; double to_si; @@ -869,7 +895,7 @@ double get_velocity_conversion_factor(units from_unit_enum, units to_unit_enum) /* ---------------------------------------------------------------------- */ // Force conversion -double get_force_conversion_factor(units from_unit_enum, units to_unit_enum) +double kim_units::get_force_conversion_factor(units from_unit_enum, units to_unit_enum) { map > conv; double to_si; @@ -942,7 +968,7 @@ double get_force_conversion_factor(units from_unit_enum, units to_unit_enum) /* ---------------------------------------------------------------------- */ // Torque conversion -double get_torque_conversion_factor(units from_unit_enum, units to_unit_enum) +double kim_units::get_torque_conversion_factor(units from_unit_enum, units to_unit_enum) { map > conv; double to_si; @@ -1015,7 +1041,7 @@ double get_torque_conversion_factor(units from_unit_enum, units to_unit_enum) /* ---------------------------------------------------------------------- */ // Temperature conversion -double get_temperature_conversion_factor(units from_unit_enum, units to_unit_enum) +double kim_units::get_temperature_conversion_factor(units from_unit_enum, units to_unit_enum) { map > conv; @@ -1026,7 +1052,7 @@ double get_temperature_conversion_factor(units from_unit_enum, units to_unit_enu /* ---------------------------------------------------------------------- */ // Pressure conversion -double get_pressure_conversion_factor(units from_unit_enum, units to_unit_enum) +double kim_units::get_pressure_conversion_factor(units from_unit_enum, units to_unit_enum) { map > conv; double to_si; @@ -1084,7 +1110,7 @@ double get_pressure_conversion_factor(units from_unit_enum, units to_unit_enum) /* ---------------------------------------------------------------------- */ // Viscosity conversion -double get_viscosity_conversion_factor(units from_unit_enum, units to_unit_enum) +double kim_units::get_viscosity_conversion_factor(units from_unit_enum, units to_unit_enum) { map > conv; double to_si; @@ -1129,7 +1155,7 @@ double get_viscosity_conversion_factor(units from_unit_enum, units to_unit_enum) /* ---------------------------------------------------------------------- */ // Charge conversion -double get_charge_conversion_factor(units from_unit_enum, units to_unit_enum) +double kim_units::get_charge_conversion_factor(units from_unit_enum, units to_unit_enum) { map > conv; double to_si; @@ -1163,7 +1189,7 @@ double get_charge_conversion_factor(units from_unit_enum, units to_unit_enum) /* ---------------------------------------------------------------------- */ // Dipole conversion -double get_dipole_conversion_factor(units from_unit_enum, units to_unit_enum) +double kim_units::get_dipole_conversion_factor(units from_unit_enum, units to_unit_enum) { map > conv; double to_si; @@ -1221,7 +1247,7 @@ double get_dipole_conversion_factor(units from_unit_enum, units to_unit_enum) /* ---------------------------------------------------------------------- */ // Electric field conversion -double get_efield_conversion_factor(units from_unit_enum, units to_unit_enum) +double kim_units::get_efield_conversion_factor(units from_unit_enum, units to_unit_enum) { map > conv; double to_si; @@ -1278,8 +1304,8 @@ double get_efield_conversion_factor(units from_unit_enum, units to_unit_enum) /* ---------------------------------------------------------------------- */ -// Demsity conversion -double get_density_conversion_factor(units from_unit_enum, units to_unit_enum) +// Density conversion +double kim_units::get_density_conversion_factor(units from_unit_enum, units to_unit_enum) { map > conv; double to_si; @@ -1325,9 +1351,9 @@ double get_density_conversion_factor(units from_unit_enum, units to_unit_enum) // This routine returns the unit conversion factor between the // `from_system_enum` to the `to_system_enum` for the `unit_type_enum`. -double get_unit_conversion_factor(unit_type &unit_type_enum, - sys_type from_system_enum, - sys_type to_system_enum) +double kim_units::get_unit_conversion_factor(unit_type &unit_type_enum, + sys_type from_system_enum, + sys_type to_system_enum) { units from_unit = get_lammps_system_unit(from_system_enum, unit_type_enum); units to_unit = get_lammps_system_unit(to_system_enum, unit_type_enum); @@ -1364,48 +1390,87 @@ double get_unit_conversion_factor(unit_type &unit_type_enum, } } -} // end of anonymous name space - /* ---------------------------------------------------------------------- */ - +// clang-format on // Wrapper to the routine that gets the unit conversion. Translates strings // to enumerations and then call get_unit_conversion_factor() -int lammps_unit_conversion(const string &unit_type_str, - const string &from_system_str, - const string &to_system_str, - double &conversion_factor) +int kim_units::lammps_unit_conversion(const string &unit_type_str, const string &from_system_str, + const string &to_system_str, double &conversion_factor) { - // initialize - conversion_factor = 0.0; - initialize_dictionaries(); + // initialize + conversion_factor = 0.0; + initialize_dictionaries(); - // convert input to enumeration - unit_type unit_type_enum; - { - map::const_iterator itr = unit_dic.find(unit_type_str); - if (itr != unit_dic.end()) unit_type_enum = itr->second; - else return 1; // error - } - sys_type from_system_enum; - { - map::const_iterator - itr = system_dic.find(from_system_str); - if (itr != system_dic.end()) from_system_enum = itr->second; - else return 1; // error - } - sys_type to_system_enum; - { - map::const_iterator - itr = system_dic.find(to_system_str); - if (itr != system_dic.end()) to_system_enum = itr->second; - else return 1; - } + // convert input to enumeration + unit_type unit_type_enum; + { + map::const_iterator itr = unit_dic.find(unit_type_str); + if (itr != unit_dic.end()) + unit_type_enum = itr->second; + else + return 1; // error + } + sys_type from_system_enum; + { + map::const_iterator itr = system_dic.find(from_system_str); + if (itr != system_dic.end()) + from_system_enum = itr->second; + else + return 1; // error + } + sys_type to_system_enum; + { + map::const_iterator itr = system_dic.find(to_system_str); + if (itr != system_dic.end()) + to_system_enum = itr->second; + else + return 1; + } - // process unit conversions - conversion_factor = get_unit_conversion_factor(unit_type_enum, - from_system_enum, - to_system_enum); - return 0; + // process unit conversions + conversion_factor = get_unit_conversion_factor(unit_type_enum, from_system_enum, to_system_enum); + return 0; } - +void kim_units::get_kim_unit_names(char const *const system, KIM_LengthUnit &lengthUnit, + KIM_EnergyUnit &energyUnit, KIM_ChargeUnit &chargeUnit, + KIM_TemperatureUnit &temperatureUnit, KIM_TimeUnit &timeUnit, + Error *error) +{ + const std::string system_str(system); + if (system_str == "real") { + lengthUnit = KIM_LENGTH_UNIT_A; + energyUnit = KIM_ENERGY_UNIT_kcal_mol; + chargeUnit = KIM_CHARGE_UNIT_e; + temperatureUnit = KIM_TEMPERATURE_UNIT_K; + timeUnit = KIM_TIME_UNIT_fs; + } else if (system_str == "metal") { + lengthUnit = KIM_LENGTH_UNIT_A; + energyUnit = KIM_ENERGY_UNIT_eV; + chargeUnit = KIM_CHARGE_UNIT_e; + temperatureUnit = KIM_TEMPERATURE_UNIT_K; + timeUnit = KIM_TIME_UNIT_ps; + } else if (system_str == "si") { + lengthUnit = KIM_LENGTH_UNIT_m; + energyUnit = KIM_ENERGY_UNIT_J; + chargeUnit = KIM_CHARGE_UNIT_C; + temperatureUnit = KIM_TEMPERATURE_UNIT_K; + timeUnit = KIM_TIME_UNIT_s; + } else if (system_str == "cgs") { + lengthUnit = KIM_LENGTH_UNIT_cm; + energyUnit = KIM_ENERGY_UNIT_erg; + chargeUnit = KIM_CHARGE_UNIT_statC; + temperatureUnit = KIM_TEMPERATURE_UNIT_K; + timeUnit = KIM_TIME_UNIT_s; + } else if (system_str == "electron") { + lengthUnit = KIM_LENGTH_UNIT_Bohr; + energyUnit = KIM_ENERGY_UNIT_Hartree; + chargeUnit = KIM_CHARGE_UNIT_e; + temperatureUnit = KIM_TEMPERATURE_UNIT_K; + timeUnit = KIM_TIME_UNIT_fs; + } else if ((system_str == "lj") || (system_str == "micro") || (system_str == "nano")) { + error->all(FLERR, "LAMMPS unit_style {} not supported by KIM models", system_str); + } else { + error->all(FLERR, "Unknown unit_style {}", system_str); + } +} diff --git a/src/KIM/kim_units.h b/src/KIM/kim_units.h index e85760ab82..dfb30c0a4c 100644 --- a/src/KIM/kim_units.h +++ b/src/KIM/kim_units.h @@ -56,7 +56,20 @@ #define LMP_KIM_UNITS_H #include +extern "C" { +#include "KIM_SimulatorHeaders.h" +} -int lammps_unit_conversion(const std::string &unit_type_str, const std::string &from_system_str, - const std::string &to_system_str, double &conversion_factor); +namespace LAMMPS_NS { +class Error; + +namespace kim_units { + int lammps_unit_conversion(const std::string &unit_type_str, const std::string &from_system_str, + const std::string &to_system_str, double &conversion_factor); + void get_kim_unit_names(char const *const system, KIM_LengthUnit &lengthUnit, + KIM_EnergyUnit &energyUnit, KIM_ChargeUnit &chargeUnit, + KIM_TemperatureUnit &temperatureUnit, KIM_TimeUnit &timeUnit, + Error *error); +} // namespace kim_units +} // namespace LAMMPS_NS #endif diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 6a5a792797..ae2e6e6ea0 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -138,6 +138,10 @@ PairKIM::PairKIM(LAMMPS *lmp) : kim_init_ok = false; kim_particle_codes_ok = false; + // scale parameter and whether to apply it + scale = 1.0; + scale_extracted = false; + if (lmp->citeme) lmp->citeme->add(cite_openkim); } @@ -218,8 +222,7 @@ void PairKIM::compute(int eflag, int vflag) kim_particleSpecies); memory->create(kim_particleContributing,lmps_maxalloc, "pair:kim_particleContributing"); - kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerInteger( - pargs, + kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerInteger(pargs, KIM_COMPUTE_ARGUMENT_NAME_particleContributing, kim_particleContributing); if (kimerror) @@ -248,16 +251,25 @@ void PairKIM::compute(int eflag, int vflag) // compute via KIM model int kimerror = KIM_Model_Compute(pkim, pargs); - if (kimerror) error->all(FLERR,"KIM Compute returned error"); + if (kimerror) error->all(FLERR, "KIM Compute returned error {}", kimerror); + + // scale results for fix adapt if needed + if (scale_extracted) { + if (eflag_global != 0) eng_vdwl *= scale; + for (int i = 0; i < nall; i++) { + if (eflag_atom != 0) eatom[i] *= scale; + if (vflag_atom != 0) { + for (int j = 0; j < 6; j++) vatom[i][j] *= scale; + } + for (int j = 0; j < 3; j++) atom->f[i][j] *= scale; + } + } // compute virial before reverse comm! - if (vflag_global) - virial_fdotr_compute(); + if (vflag_global) virial_fdotr_compute(); // if newton is off, perform reverse comm - if (!lmps_using_newton) { - comm->reverse_comm(this); - } + if (!lmps_using_newton) comm->reverse_comm(this); if ((vflag_atom != 0) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, @@ -454,7 +466,7 @@ void PairKIM::coeff(int narg, char **arg) kimerror = KIM_Model_GetParameterMetadata(pkim, param_index, &kim_DataType, &extent, &str_name, &str_desc); if (kimerror) - error->all(FLERR,"KIM GetParameterMetadata returned error"); + error->all(FLERR,"KIM GetParameterMetadata returned error {}", kimerror); const std::string str_name_str(str_name); if (paramname == str_name_str) break; @@ -484,8 +496,8 @@ void PairKIM::coeff(int narg, char **arg) nubound = atoi(words[1].c_str()); if ((nubound < 1) || (nubound > extent) || (nlbound < 1) || (nlbound > nubound)) - error->all(FLERR,"Illegal index_range '{}-{}' for '{}' parameter with the extent of '{}'", - nlbound, nubound, paramname, extent); + error->all(FLERR,"Illegal index_range '{}-{}' for '{}' parameter with the extent " + "of '{}'", nlbound, nubound, paramname, extent); } else { nlbound = atoi(argtostr.c_str()); @@ -975,7 +987,7 @@ void PairKIM::set_lmps_flags() // determine if running with pair hybrid if (force->pair_match("hybrid",0)) - error->all(FLERR,"pair_kim does not support hybrid"); + error->all(FLERR,"Pair style must not be used as a hybrid sub-style"); const std::string unit_style_str(update->unit_style); @@ -1018,10 +1030,9 @@ void PairKIM::set_lmps_flags() } else if ((unit_style_str == "lj") || (unit_style_str == "micro") || (unit_style_str == "nano")) { - error->all(FLERR,"LAMMPS unit_style {} not supported " - "by KIM models", unit_style_str); + error->all(FLERR,"LAMMPS unit_style {} not supported by KIM models", unit_style_str); } else { - error->all(FLERR,"Unknown unit_style"); + error->all(FLERR,"Unknown unit_style {}", unit_style_str); } } @@ -1100,7 +1111,8 @@ void PairKIM::set_kim_model_has_flags() if (comm->me == 0) { if (KIM_SupportStatus_Equal(kim_model_support_for_energy, KIM_SUPPORT_STATUS_notSupported)) - error->warning(FLERR,"KIM Model does not provide 'partialEnergy'; Potential energy will be zero"); + error->warning(FLERR,"KIM Model does not provide 'partialEnergy'; " + "Potential energy will be zero"); if (KIM_SupportStatus_Equal(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported)) @@ -1136,3 +1148,13 @@ void PairKIM::set_kim_model_has_flags() KIM_Model *PairKIM::get_kim_model() { return pkim; } std::string PairKIM::get_atom_type_list() { return atom_type_list; } + +void *PairKIM::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str,"scale") == 0) { + scale_extracted = true; + return (void *) &scale; + } + return nullptr; +} diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h index 90adb863e2..55f70faad3 100644 --- a/src/KIM/pair_kim.h +++ b/src/KIM/pair_kim.h @@ -84,6 +84,7 @@ class PairKIM : public Pair { void init_style() override; void init_list(int id, NeighList *ptr) override; double init_one(int, int) override; + void *extract(const char *, int &) override; int pack_reverse_comm(int, int, double *) override; void unpack_reverse_comm(int, int *, double *) override; double memory_usage() override; @@ -100,6 +101,10 @@ class PairKIM : public Pair { int settings_call_count; int init_style_call_count; + // scale factor for fix adapt, and whether or not it's been modified + double scale; + bool scale_extracted; + // values set in settings() char *kim_modelname; diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 65fec6999e..ede766cbf8 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -94,6 +94,8 @@ action compute_ave_sphere_atom_kokkos.cpp compute_ave_sphere_atom.cpp action compute_ave_sphere_atom_kokkos.h compute_ave_sphere_atom.h action compute_coord_atom_kokkos.cpp action compute_coord_atom_kokkos.h +action compute_erotate_sphere_kokkos.cpp +action compute_erotate_sphere_kokkos.h action compute_orientorder_atom_kokkos.cpp action compute_orientorder_atom_kokkos.h action compute_temp_deform_kokkos.cpp @@ -171,6 +173,10 @@ action fix_shardlow_kokkos.cpp fix_shardlow.cpp action fix_shardlow_kokkos.h fix_shardlow.h action fix_viscous_kokkos.cpp action fix_viscous_kokkos.h +action fix_wall_gran_kokkos.cpp fix_wall_gran.cpp +action fix_wall_gran_kokkos.h fix_wall_gran.h +action fix_wall_gran_old.cpp fix_wall_gran.cpp +action fix_wall_gran_old.h fix_wall_gran.h action fix_wall_lj93_kokkos.cpp action fix_wall_lj93_kokkos.h action fix_wall_reflect_kokkos.cpp diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index 938d9709e9..feca086911 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -22,6 +22,11 @@ #include "kokkos.h" #include "memory_kokkos.h" #include "update.h" +#include "kokkos_base.h" +#include "modify.h" +#include "fix.h" + +#include using namespace LAMMPS_NS; @@ -103,6 +108,15 @@ AtomKokkos::~AtomKokkos() /* ---------------------------------------------------------------------- */ +void AtomKokkos::init() +{ + Atom::init(); + + sort_classic = lmp->kokkos->sort_classic; +} + +/* ---------------------------------------------------------------------- */ + void AtomKokkos::sync(const ExecutionSpace space, unsigned int mask) { if (space == Device && lmp->kokkos->auto_sync) avecKK->modified(Host, mask); @@ -140,8 +154,37 @@ void AtomKokkos::allocate_type_arrays() void AtomKokkos::sort() { - int i, m, n, ix, iy, iz, ibin, empty; + // check if all fixes with atom-based arrays support sort on device + if (!sort_classic) { + int flag = 1; + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) { + auto fix_iextra = modify->fix[atom->extra_grow[iextra]]; + if (!fix_iextra->sort_device) { + flag = 0; + break; + } + } + if (!flag) { + if (comm->me == 0) { + error->warning(FLERR,"Fix with atom-based arrays not compatible with Kokkos sorting on device, " + "switching to classic host sorting"); + } + sort_classic = true; + } + } + + if (sort_classic) { + sync(Host, ALL_MASK); + Atom::sort(); + modified(Host, ALL_MASK); + } else sort_device(); +} + +/* ---------------------------------------------------------------------- */ + +void AtomKokkos::sort_device() +{ // set next timestep for sorting to take place nextsort = (update->ntimestep / sortfreq) * sortfreq + sortfreq; @@ -151,88 +194,40 @@ void AtomKokkos::sort() if (domain->box_change) setup_sort_bins(); if (nbins == 1) return; - // reallocate per-atom vectors if needed + // for triclinic, atoms must be in box coords (not lamda) to match bbox - if (atom->nmax > maxnext) { - memory->destroy(next); - memory->destroy(permute); - maxnext = atom->nmax; - memory->create(next, maxnext, "atom:next"); - memory->create(permute, maxnext, "atom:permute"); - } + if (domain->triclinic) domain->lamda2x(nlocal); - // ensure there is one extra atom location at end of arrays for swaps + auto d_x = k_x.d_view; + sync(Device, X_MASK); - if (nlocal == nmax) avec->grow(0); + // sort - sync(Host, ALL_MASK); - modified(Host, ALL_MASK); + int max_bins[3]; + max_bins[0] = nbinx; + max_bins[1] = nbiny; + max_bins[2] = nbinz; - // bin atoms in reverse order so linked list will be in forward order + using KeyViewType = DAT::t_x_array; + using BinOp = BinOp3DLAMMPS; + BinOp binner(max_bins, bboxlo, bboxhi); + Kokkos::BinSort Sorter(d_x, 0, nlocal, binner, false); + Sorter.create_permute_vector(LMPDeviceType()); - for (i = 0; i < nbins; i++) binhead[i] = -1; + avecKK->sort_kokkos(Sorter); - HAT::t_x_array_const h_x = k_x.view(); - for (i = nlocal - 1; i >= 0; i--) { - ix = static_cast((h_x(i, 0) - bboxlo[0]) * bininvx); - iy = static_cast((h_x(i, 1) - bboxlo[1]) * bininvy); - iz = static_cast((h_x(i, 2) - bboxlo[2]) * bininvz); - ix = MAX(ix, 0); - iy = MAX(iy, 0); - iz = MAX(iz, 0); - ix = MIN(ix, nbinx - 1); - iy = MIN(iy, nbiny - 1); - iz = MIN(iz, nbinz - 1); - ibin = iz * nbiny * nbinx + iy * nbinx + ix; - next[i] = binhead[ibin]; - binhead[ibin] = i; - } + if (atom->nextra_grow) { + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) { + auto fix_iextra = modify->fix[atom->extra_grow[iextra]]; + KokkosBase *kkbase = dynamic_cast(fix_iextra); - // permute = desired permutation of atoms - // permute[I] = J means Ith new atom will be Jth old atom - - n = 0; - for (m = 0; m < nbins; m++) { - i = binhead[m]; - while (i >= 0) { - permute[n++] = i; - i = next[i]; + kkbase->sort_kokkos(Sorter); } } - // current = current permutation, just reuse next vector - // current[I] = J means Ith current atom is Jth old atom + // convert back to lamda coords - int *current = next; - for (i = 0; i < nlocal; i++) current[i] = i; - - // reorder local atom list, when done, current = permute - // perform "in place" using copy() to extra atom location at end of list - // inner while loop processes one cycle of the permutation - // copy before inner-loop moves an atom to end of atom list - // copy after inner-loop moves atom at end of list back into list - // empty = location in atom list that is currently empty - - for (i = 0; i < nlocal; i++) { - if (current[i] == permute[i]) continue; - avec->copy(i, nlocal, 0); - empty = i; - while (permute[empty] != i) { - avec->copy(permute[empty], empty, 0); - empty = current[empty] = permute[empty]; - } - avec->copy(nlocal, empty, 0); - current[empty] = permute[empty]; - } - - // sanity check that current = permute - - //int flag = 0; - //for (i = 0; i < nlocal; i++) - // if (current[i] != permute[i]) flag = 1; - //int flagall; - //MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world); - //if (flagall) errorX->all(FLERR,"Atom sort did not operate correctly"); + if (domain->triclinic) domain->x2lamda(nlocal); } /* ---------------------------------------------------------------------- @@ -241,7 +236,6 @@ void AtomKokkos::sort() void AtomKokkos::grow(unsigned int mask) { - if (mask & SPECIAL_MASK) { memoryKK->destroy_kokkos(k_special, special); sync(Device, mask); @@ -364,18 +358,7 @@ void AtomKokkos::deallocate_topology() memoryKK->destroy_kokkos(k_improper_atom4, improper_atom4); } -/* ---------------------------------------------------------------------- - perform sync and modify for each of 2 masks - called by individual styles to override default sync/modify calls - done at higher levels (Verlet,Modify,etc) -------------------------------------------------------------------------- */ - -void AtomKokkos::sync_modify(ExecutionSpace execution_space, unsigned int datamask_read, - unsigned int datamask_modify) -{ - sync(execution_space, datamask_read); - modified(execution_space, datamask_modify); -} +/* ---------------------------------------------------------------------- */ AtomVec *AtomKokkos::new_avec(const std::string &style, int trysuffix, int &sflag) { diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index 8d2ae47f0e..955f5093cb 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -22,6 +22,8 @@ namespace LAMMPS_NS { class AtomKokkos : public Atom { public: + bool sort_classic; + DAT::tdual_tagint_1d k_tag; DAT::tdual_int_1d k_type, k_mask; DAT::tdual_imageint_1d k_image; @@ -86,7 +88,7 @@ class AtomKokkos : public Atom { template KOKKOS_INLINE_FUNCTION - static int map_kokkos(tagint global, int map_style, DAT::tdual_int_1d k_map_array, dual_hash_type k_map_hash) + static int map_kokkos(tagint global, int map_style, const DAT::tdual_int_1d &k_map_array, const dual_hash_type &k_map_hash) { if (map_style == 1) return k_map_array.view()(global); @@ -98,16 +100,17 @@ class AtomKokkos : public Atom { template KOKKOS_INLINE_FUNCTION - static int map_find_hash_kokkos(tagint global, dual_hash_type &k_map_hash) + static int map_find_hash_kokkos(tagint global, const dual_hash_type &k_map_hash) { int local = -1; - auto d_map_hash = k_map_hash.view(); + auto& d_map_hash = k_map_hash.const_view(); auto index = d_map_hash.find(global); if (d_map_hash.valid_at(index)) local = d_map_hash.value_at(index); return local; } + void init() override; void allocate_type_arrays() override; void sync(const ExecutionSpace space, unsigned int mask); void modified(const ExecutionSpace space, unsigned int mask); @@ -117,8 +120,8 @@ class AtomKokkos : public Atom { int add_custom(const char *, int, int) override; void remove_custom(int, int, int) override; virtual void deallocate_topology(); - void sync_modify(ExecutionSpace, unsigned int, unsigned int) override; private: + void sort_device(); class AtomVec *new_avec(const std::string &, int, int &) override; }; diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp index 23406415d0..dd6be164c0 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.cpp +++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp @@ -155,6 +155,35 @@ void AtomVecAngleKokkos::grow_pointers() h_angle_atom3 = atomKK->k_angle_atom3.h_view; } +/* ---------------------------------------------------------------------- + sort atom arrays on device +------------------------------------------------------------------------- */ + +void AtomVecAngleKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + atomKK->sync(Device, ALL_MASK & ~F_MASK); + + Sorter.sort(LMPDeviceType(), d_tag); + Sorter.sort(LMPDeviceType(), d_type); + Sorter.sort(LMPDeviceType(), d_mask); + Sorter.sort(LMPDeviceType(), d_image); + Sorter.sort(LMPDeviceType(), d_x); + Sorter.sort(LMPDeviceType(), d_v); + Sorter.sort(LMPDeviceType(), d_molecule); + Sorter.sort(LMPDeviceType(), d_num_bond); + Sorter.sort(LMPDeviceType(), d_bond_type); + Sorter.sort(LMPDeviceType(), d_bond_atom); + Sorter.sort(LMPDeviceType(), d_nspecial); + Sorter.sort(LMPDeviceType(), d_special); + Sorter.sort(LMPDeviceType(), d_num_angle); + Sorter.sort(LMPDeviceType(), d_angle_type); + Sorter.sort(LMPDeviceType(), d_angle_atom1); + Sorter.sort(LMPDeviceType(), d_angle_atom2); + Sorter.sort(LMPDeviceType(), d_angle_atom3); + + atomKK->modified(Device, ALL_MASK & ~F_MASK); +} + /* ---------------------------------------------------------------------- */ template @@ -644,16 +673,14 @@ struct AtomVecAngleKokkos_PackExchangeFunctor { typename AT::t_xfloat_2d_um _buf; typename AT::t_int_1d_const _sendlist; typename AT::t_int_1d_const _copylist; - int _nlocal,_dim; - X_FLOAT _lo,_hi; - size_t elements; + int _size_exchange; AtomVecAngleKokkos_PackExchangeFunctor( const AtomKokkos* atom, const typename AT::tdual_xfloat_2d buf, typename AT::tdual_int_1d sendlist, - typename AT::tdual_int_1d copylist,int nlocal, int dim, - X_FLOAT lo, X_FLOAT hi): + typename AT::tdual_int_1d copylist): + _size_exchange(atom->avecKK->size_exchange), _x(atom->k_x.view()), _v(atom->k_v.view()), _tag(atom->k_tag.view()), @@ -689,25 +716,17 @@ struct AtomVecAngleKokkos_PackExchangeFunctor { _angle_atom2w(atom->k_angle_atom2.view()), _angle_atom3w(atom->k_angle_atom3.view()), _sendlist(sendlist.template view()), - _copylist(copylist.template view()), - _nlocal(nlocal),_dim(dim), - _lo(lo),_hi(hi) { - // 3 comp of x, 3 comp of v, 1 tag, 1 type, 1 mask, 1 image, 1 molecule, 3 nspecial, - // maxspecial special, 1 num_bond, bond_per_atom bond_type, bond_per_atom bond_atom, - // 1 num_angle, angle_per_atom angle_type, angle_per_atom angle_atom1, angle_atom2, - // and angle_atom3 - // 1 to store buffer length - elements = 17+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom; + _copylist(copylist.template view()) { const int maxsendlist = (buf.template view().extent(0)* - buf.template view().extent(1))/elements; - buffer_view(_buf,buf,maxsendlist,elements); + buf.template view().extent(1))/_size_exchange; + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION void operator() (const int &mysend) const { int k; const int i = _sendlist(mysend); - _buf(mysend,0) = elements; + _buf(mysend,0) = _size_exchange; int m = 1; _buf(mysend,m++) = _x(i,0); _buf(mysend,m++) = _x(i,1); @@ -778,25 +797,31 @@ struct AtomVecAngleKokkos_PackExchangeFunctor { int AtomVecAngleKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space,int dim,X_FLOAT lo, - X_FLOAT hi ) + ExecutionSpace space) { - const int elements = 17+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom; + + // maxspecial special, 1 num_bond, bond_per_atom bond_type, bond_per_atom bond_atom, + // 1 num_angle, angle_per_atom angle_type, angle_per_atom angle_atom1, angle_atom2, + // and angle_atom3 + // 1 to store buffer length + + size_exchange = 17+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom; + if (nsend > (int) (k_buf.view().extent(0)* - k_buf.view().extent(1))/elements) { - int newsize = nsend*elements/k_buf.view().extent(1)+1; + k_buf.view().extent(1))/size_exchange) { + int newsize = nsend*size_exchange/k_buf.view().extent(1)+1; k_buf.resize(newsize,k_buf.view().extent(1)); } if (space == Host) { AtomVecAngleKokkos_PackExchangeFunctor - f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); - return nsend*elements; + return nsend*size_exchange; } else { AtomVecAngleKokkos_PackExchangeFunctor - f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); - return nsend*elements; + return nsend*size_exchange; } } @@ -826,13 +851,14 @@ struct AtomVecAngleKokkos_UnpackExchangeFunctor { typename AT::t_int_1d _nlocal; int _dim; X_FLOAT _lo,_hi; - size_t elements; + int _size_exchange; AtomVecAngleKokkos_UnpackExchangeFunctor( const AtomKokkos* atom, const typename AT::tdual_xfloat_2d buf, typename AT::tdual_int_1d nlocal, int dim, X_FLOAT lo, X_FLOAT hi): + _size_exchange(atom->avecKK->size_exchange), _x(atom->k_x.view()), _v(atom->k_v.view()), _tag(atom->k_tag.view()), @@ -852,10 +878,9 @@ struct AtomVecAngleKokkos_UnpackExchangeFunctor { _angle_atom3(atom->k_angle_atom3.view()), _nlocal(nlocal.template view()),_dim(dim), _lo(lo),_hi(hi) { - elements =17+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom; const int maxsendlist = (buf.template view().extent(0)* - buf.template view().extent(1))/elements; - buffer_view(_buf,buf,maxsendlist,elements); + buf.template view().extent(1))/_size_exchange; + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION @@ -900,18 +925,17 @@ struct AtomVecAngleKokkos_UnpackExchangeFunctor { /* ---------------------------------------------------------------------- */ -int AtomVecAngleKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv, - int nlocal,int dim,X_FLOAT lo,X_FLOAT hi, - ExecutionSpace space) { - const size_t elements = 17+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom; - - while (nlocal + nrecv/elements >= nmax) grow(0); +int AtomVecAngleKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, + int dim, X_FLOAT lo, X_FLOAT hi, ExecutionSpace space, + DAT::tdual_int_1d &k_indices) +{ + while (nlocal + nrecv/size_exchange >= nmax) grow(0); if (space == Host) { k_count.h_view(0) = nlocal; AtomVecAngleKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/elements,f); + Kokkos::parallel_for(nrecv/size_exchange,f); return k_count.h_view(0); } else { k_count.h_view(0) = nlocal; @@ -919,7 +943,7 @@ int AtomVecAngleKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int n k_count.sync(); AtomVecAngleKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/elements,f); + Kokkos::parallel_for(nrecv/size_exchange,f); k_count.modify(); k_count.sync(); diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h index cb1331aa04..44f1d824b2 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.h +++ b/src/KOKKOS/atom_vec_angle_kokkos.h @@ -34,6 +34,7 @@ class AtomVecAngleKokkos : public AtomVecKokkos, public AtomVecAngle { void grow(int) override; void grow_pointers() override; + void sort_kokkos(Kokkos::BinSort &Sorter) override; int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, const int & iswap, const DAT::tdual_xfloat_2d &buf, @@ -52,11 +53,11 @@ class AtomVecAngleKokkos : public AtomVecKokkos, public AtomVecAngle { int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi) override; + ExecutionSpace space) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space) override; + ExecutionSpace space, + DAT::tdual_int_1d &k_indices) override; void sync(ExecutionSpace space, unsigned int mask) override; void modified(ExecutionSpace space, unsigned int mask) override; diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp index 632383154a..1ea8377a68 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp +++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp @@ -30,7 +30,7 @@ using namespace LAMMPS_NS; AtomVecAtomicKokkos::AtomVecAtomicKokkos(LAMMPS *lmp) : AtomVec(lmp), AtomVecKokkos(lmp), AtomVecAtomic(lmp) { - + unpack_exchange_indices_flag = 1; } /* ---------------------------------------------------------------------- @@ -100,6 +100,24 @@ void AtomVecAtomicKokkos::grow_pointers() h_f = atomKK->k_f.h_view; } +/* ---------------------------------------------------------------------- + sort atom arrays on device +------------------------------------------------------------------------- */ + +void AtomVecAtomicKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + atomKK->sync(Device, ALL_MASK & ~F_MASK); + + Sorter.sort(LMPDeviceType(), d_tag); + Sorter.sort(LMPDeviceType(), d_type); + Sorter.sort(LMPDeviceType(), d_mask); + Sorter.sort(LMPDeviceType(), d_image); + Sorter.sort(LMPDeviceType(), d_x); + Sorter.sort(LMPDeviceType(), d_v); + + atomKK->modified(Device, ALL_MASK & ~F_MASK); +} + /* ---------------------------------------------------------------------- */ template @@ -116,36 +134,36 @@ struct AtomVecAtomicKokkos_PackBorder { X_FLOAT _dx,_dy,_dz; AtomVecAtomicKokkos_PackBorder( - const typename ArrayTypes::t_xfloat_2d &buf, - const typename ArrayTypes::t_int_2d_const &list, - const int & iswap, - const typename ArrayTypes::t_x_array &x, - const typename ArrayTypes::t_tagint_1d &tag, - const typename ArrayTypes::t_int_1d &type, - const typename ArrayTypes::t_int_1d &mask, - const X_FLOAT &dx, const X_FLOAT &dy, const X_FLOAT &dz): - _buf(buf),_list(list),_iswap(iswap), - _x(x),_tag(tag),_type(type),_mask(mask), - _dx(dx),_dy(dy),_dz(dz) {} + const typename ArrayTypes::t_xfloat_2d &buf, + const typename ArrayTypes::t_int_2d_const &list, + const int &iswap, + const typename ArrayTypes::t_x_array &x, + const typename ArrayTypes::t_tagint_1d &tag, + const typename ArrayTypes::t_int_1d &type, + const typename ArrayTypes::t_int_1d &mask, + const X_FLOAT &dx, const X_FLOAT &dy, const X_FLOAT &dz): + _buf(buf),_list(list),_iswap(iswap), + _x(x),_tag(tag),_type(type),_mask(mask), + _dx(dx),_dy(dy),_dz(dz) {} KOKKOS_INLINE_FUNCTION void operator() (const int& i) const { - const int j = _list(_iswap,i); - if (PBC_FLAG == 0) { - _buf(i,0) = _x(j,0); - _buf(i,1) = _x(j,1); - _buf(i,2) = _x(j,2); - _buf(i,3) = d_ubuf(_tag(j)).d; - _buf(i,4) = d_ubuf(_type(j)).d; - _buf(i,5) = d_ubuf(_mask(j)).d; - } else { - _buf(i,0) = _x(j,0) + _dx; - _buf(i,1) = _x(j,1) + _dy; - _buf(i,2) = _x(j,2) + _dz; - _buf(i,3) = d_ubuf(_tag(j)).d; - _buf(i,4) = d_ubuf(_type(j)).d; - _buf(i,5) = d_ubuf(_mask(j)).d; - } + const int j = _list(_iswap,i); + if (PBC_FLAG == 0) { + _buf(i,0) = _x(j,0); + _buf(i,1) = _x(j,1); + _buf(i,2) = _x(j,2); + _buf(i,3) = d_ubuf(_tag(j)).d; + _buf(i,4) = d_ubuf(_type(j)).d; + _buf(i,5) = d_ubuf(_mask(j)).d; + } else { + _buf(i,0) = _x(j,0) + _dx; + _buf(i,1) = _x(j,1) + _dy; + _buf(i,2) = _x(j,2) + _dz; + _buf(i,3) = d_ubuf(_tag(j)).d; + _buf(i,4) = d_ubuf(_type(j)).d; + _buf(i,5) = d_ubuf(_mask(j)).d; + } } }; @@ -221,13 +239,12 @@ struct AtomVecAtomicKokkos_UnpackBorder { KOKKOS_INLINE_FUNCTION void operator() (const int& i) const { - _x(i+_first,0) = _buf(i,0); - _x(i+_first,1) = _buf(i,1); - _x(i+_first,2) = _buf(i,2); - _tag(i+_first) = (tagint) d_ubuf(_buf(i,3)).i; - _type(i+_first) = (int) d_ubuf(_buf(i,4)).i; - _mask(i+_first) = (int) d_ubuf(_buf(i,5)).i; -// printf("%i %i %lf %lf %lf %i BORDER\n",_tag(i+_first),i+_first,_x(i+_first,0),_x(i+_first,1),_x(i+_first,2),_type(i+_first)); + _x(i+_first,0) = _buf(i,0); + _x(i+_first,1) = _buf(i,1); + _x(i+_first,2) = _buf(i,2); + _tag(i+_first) = (tagint) d_ubuf(_buf(i,3)).i; + _type(i+_first) = (int) d_ubuf(_buf(i,4)).i; + _mask(i+_first) = (int) d_ubuf(_buf(i,5)).i; } }; @@ -237,7 +254,6 @@ void AtomVecAtomicKokkos::unpack_border_kokkos(const int &n, const int &first, const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) { atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); while (first+n >= nmax) grow(0); - atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); if (space==Host) { struct AtomVecAtomicKokkos_UnpackBorder f(buf.view(),h_x,h_tag,h_type,h_mask,first); Kokkos::parallel_for(n,f); @@ -245,6 +261,8 @@ void AtomVecAtomicKokkos::unpack_border_kokkos(const int &n, const int &first, struct AtomVecAtomicKokkos_UnpackBorder f(buf.view(),d_x,d_tag,d_type,d_mask,first); Kokkos::parallel_for(n,f); } + + atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); } /* ---------------------------------------------------------------------- */ @@ -269,41 +287,37 @@ struct AtomVecAtomicKokkos_PackExchangeFunctor { typename AT::t_xfloat_2d_um _buf; typename AT::t_int_1d_const _sendlist; typename AT::t_int_1d_const _copylist; - int _nlocal,_dim; - X_FLOAT _lo,_hi; + int _size_exchange; AtomVecAtomicKokkos_PackExchangeFunctor( - const AtomKokkos* atom, - const typename AT::tdual_xfloat_2d buf, - typename AT::tdual_int_1d sendlist, - typename AT::tdual_int_1d copylist,int nlocal, int dim, - X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _xw(atom->k_x.view()), - _vw(atom->k_v.view()), - _tagw(atom->k_tag.view()), - _typew(atom->k_type.view()), - _maskw(atom->k_mask.view()), - _imagew(atom->k_image.view()), - _sendlist(sendlist.template view()), - _copylist(copylist.template view()), - _nlocal(nlocal),_dim(dim), - _lo(lo),_hi(hi) { - const size_t elements = 11; - const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/elements; + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d sendlist, + typename AT::tdual_int_1d copylist): + _size_exchange(atom->avecKK->size_exchange), + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _xw(atom->k_x.view()), + _vw(atom->k_v.view()), + _tagw(atom->k_tag.view()), + _typew(atom->k_type.view()), + _maskw(atom->k_mask.view()), + _imagew(atom->k_image.view()), + _sendlist(sendlist.template view()), + _copylist(copylist.template view()) { + const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/_size_exchange; - buffer_view(_buf,buf,maxsendlist,elements); + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION void operator() (const int &mysend) const { const int i = _sendlist(mysend); - _buf(mysend,0) = 11; + _buf(mysend,0) = _size_exchange; _buf(mysend,1) = _x(i,0); _buf(mysend,2) = _x(i,1); _buf(mysend,3) = _x(i,2); @@ -333,26 +347,28 @@ struct AtomVecAtomicKokkos_PackExchangeFunctor { /* ---------------------------------------------------------------------- */ -int AtomVecAtomicKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist,DAT::tdual_int_1d k_copylist,ExecutionSpace space,int dim,X_FLOAT lo,X_FLOAT hi ) +int AtomVecAtomicKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist,DAT::tdual_int_1d k_copylist,ExecutionSpace space) { - if (nsend > (int) (k_buf.view().extent(0)*k_buf.view().extent(1))/11) { - int newsize = nsend*11/k_buf.view().extent(1)+1; + size_exchange = 11; + + if (nsend > (int) (k_buf.view().extent(0)*k_buf.view().extent(1))/size_exchange) { + int newsize = nsend*size_exchange/k_buf.view().extent(1)+1; k_buf.resize(newsize,k_buf.view().extent(1)); } if (space == Host) { - AtomVecAtomicKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + AtomVecAtomicKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); - return nsend*11; + return nsend*size_exchange; } else { - AtomVecAtomicKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + AtomVecAtomicKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); - return nsend*11; + return nsend*size_exchange; } } /* ---------------------------------------------------------------------- */ -template +template struct AtomVecAtomicKokkos_UnpackExchangeFunctor { typedef DeviceType device_type; typedef ArrayTypes AT; @@ -365,33 +381,38 @@ struct AtomVecAtomicKokkos_UnpackExchangeFunctor { typename AT::t_xfloat_2d_um _buf; typename AT::t_int_1d _nlocal; + typename AT::t_int_1d _indices; int _dim; X_FLOAT _lo,_hi; + int _size_exchange; AtomVecAtomicKokkos_UnpackExchangeFunctor( - const AtomKokkos* atom, - const typename AT::tdual_xfloat_2d buf, - typename AT::tdual_int_1d nlocal, - int dim, X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _nlocal(nlocal.template view()),_dim(dim), - _lo(lo),_hi(hi) { - const size_t elements = 11; - const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/elements; - - buffer_view(_buf,buf,maxsendlist,elements); + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d nlocal, + typename AT::tdual_int_1d indices, + int dim, X_FLOAT lo, X_FLOAT hi): + _size_exchange(atom->avecKK->size_exchange), + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _indices(indices.template view()), + _nlocal(nlocal.template view()),_dim(dim), + _lo(lo),_hi(hi) { + const int maxsendlist = (buf.template view().extent(0)* + buf.template view().extent(1))/_size_exchange; + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION void operator() (const int &myrecv) const { X_FLOAT x = _buf(myrecv,_dim+1); + int i = -1; if (x >= _lo && x < _hi) { - int i = Kokkos::atomic_fetch_add(&_nlocal(0),1); + i = Kokkos::atomic_fetch_add(&_nlocal(0),1); _x(i,0) = _buf(myrecv,1); _x(i,1) = _buf(myrecv,2); _x(i,2) = _buf(myrecv,3); @@ -403,30 +424,54 @@ struct AtomVecAtomicKokkos_UnpackExchangeFunctor { _mask[i] = (int) d_ubuf(_buf(myrecv,9)).i; _image[i] = (imageint) d_ubuf(_buf(myrecv,10)).i; } + if (OUTPUT_INDICES) + _indices(myrecv) = i; } }; /* ---------------------------------------------------------------------- */ -int AtomVecAtomicKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,ExecutionSpace space) { - while (nlocal + nrecv/11 >= nmax) grow(0); +int AtomVecAtomicKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, + int dim, X_FLOAT lo, X_FLOAT hi, ExecutionSpace space, + DAT::tdual_int_1d &k_indices) +{ + while (nlocal + nrecv/size_exchange >= nmax) grow(0); if (space == Host) { - k_count.h_view(0) = nlocal; - AtomVecAtomicKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/11,f); - return k_count.h_view(0); + if (k_indices.h_view.data()) { + k_count.h_view(0) = nlocal; + AtomVecAtomicKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + } else { + k_count.h_view(0) = nlocal; + AtomVecAtomicKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + } } else { - k_count.h_view(0) = nlocal; - k_count.modify(); - k_count.sync(); - AtomVecAtomicKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/11,f); - k_count.modify(); - k_count.sync(); - - return k_count.h_view(0); + if (k_indices.h_view.data()) { + k_count.h_view(0) = nlocal; + k_count.modify(); + k_count.sync(); + AtomVecAtomicKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + k_count.modify(); + k_count.sync(); + } else { + k_count.h_view(0) = nlocal; + k_count.modify(); + k_count.sync(); + AtomVecAtomicKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + k_count.modify(); + k_count.sync(); + } } + + return k_count.h_view(0); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h index 25e1616d6c..07631dda98 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.h +++ b/src/KOKKOS/atom_vec_atomic_kokkos.h @@ -35,6 +35,7 @@ class AtomVecAtomicKokkos : public AtomVecKokkos, public AtomVecAtomic { void grow(int) override; void grow_pointers() override; + void sort_kokkos(Kokkos::BinSort &Sorter) override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, int pbc_flag, int *pbc, ExecutionSpace space) override; @@ -44,11 +45,11 @@ class AtomVecAtomicKokkos : public AtomVecKokkos, public AtomVecAtomic { int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi) override; + ExecutionSpace space) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space) override; + ExecutionSpace space, + DAT::tdual_int_1d &k_indices) override; void sync(ExecutionSpace space, unsigned int mask) override; void modified(ExecutionSpace space, unsigned int mask) override; diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp index 17419c7338..c45bdedf38 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.cpp +++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp @@ -30,7 +30,7 @@ using namespace LAMMPS_NS; AtomVecBondKokkos::AtomVecBondKokkos(LAMMPS *lmp) : AtomVec(lmp), AtomVecKokkos(lmp), AtomVecBond(lmp) { - + unpack_exchange_indices_flag = 1; } /* ---------------------------------------------------------------------- @@ -126,6 +126,30 @@ void AtomVecBondKokkos::grow_pointers() h_bond_atom = atomKK->k_bond_atom.h_view; } +/* ---------------------------------------------------------------------- + sort atom arrays on device +------------------------------------------------------------------------- */ + +void AtomVecBondKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + atomKK->sync(Device, ALL_MASK & ~F_MASK); + + Sorter.sort(LMPDeviceType(), d_tag); + Sorter.sort(LMPDeviceType(), d_type); + Sorter.sort(LMPDeviceType(), d_mask); + Sorter.sort(LMPDeviceType(), d_image); + Sorter.sort(LMPDeviceType(), d_x); + Sorter.sort(LMPDeviceType(), d_v); + Sorter.sort(LMPDeviceType(), d_molecule); + Sorter.sort(LMPDeviceType(), d_num_bond); + Sorter.sort(LMPDeviceType(), d_bond_type); + Sorter.sort(LMPDeviceType(), d_bond_atom); + Sorter.sort(LMPDeviceType(), d_nspecial); + Sorter.sort(LMPDeviceType(), d_special); + + atomKK->modified(Device, ALL_MASK & ~F_MASK); +} + /* ---------------------------------------------------------------------- */ template @@ -321,58 +345,50 @@ struct AtomVecBondKokkos_PackExchangeFunctor { typename AT::t_xfloat_2d_um _buf; typename AT::t_int_1d_const _sendlist; typename AT::t_int_1d_const _copylist; - int _nlocal,_dim; - X_FLOAT _lo,_hi; - size_t elements; + int _size_exchange; AtomVecBondKokkos_PackExchangeFunctor( - const AtomKokkos* atom, - const typename AT::tdual_xfloat_2d buf, - typename AT::tdual_int_1d sendlist, - typename AT::tdual_int_1d copylist,int nlocal, int dim, - X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _molecule(atom->k_molecule.view()), - _nspecial(atom->k_nspecial.view()), - _special(atom->k_special.view()), - _num_bond(atom->k_num_bond.view()), - _bond_type(atom->k_bond_type.view()), - _bond_atom(atom->k_bond_atom.view()), - _xw(atom->k_x.view()), - _vw(atom->k_v.view()), - _tagw(atom->k_tag.view()), - _typew(atom->k_type.view()), - _maskw(atom->k_mask.view()), - _imagew(atom->k_image.view()), - _moleculew(atom->k_molecule.view()), - _nspecialw(atom->k_nspecial.view()), - _specialw(atom->k_special.view()), - _num_bondw(atom->k_num_bond.view()), - _bond_typew(atom->k_bond_type.view()), - _bond_atomw(atom->k_bond_atom.view()), - _sendlist(sendlist.template view()), - _copylist(copylist.template view()), - _nlocal(nlocal),_dim(dim), - _lo(lo),_hi(hi) { - // 3 comp of x, 3 comp of v, 1 tag, 1 type, 1 mask, 1 image, 1 molecule, 3 nspecial, - // maxspecial special, 1 num_bond, bond_per_atom bond_type, bond_per_atom bond_atom, - // 1 to store buffer length - elements = 16+atom->maxspecial+atom->bond_per_atom+atom->bond_per_atom; + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d sendlist, + typename AT::tdual_int_1d copylist): + _size_exchange(atom->avecKK->size_exchange), + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _molecule(atom->k_molecule.view()), + _nspecial(atom->k_nspecial.view()), + _special(atom->k_special.view()), + _num_bond(atom->k_num_bond.view()), + _bond_type(atom->k_bond_type.view()), + _bond_atom(atom->k_bond_atom.view()), + _xw(atom->k_x.view()), + _vw(atom->k_v.view()), + _tagw(atom->k_tag.view()), + _typew(atom->k_type.view()), + _maskw(atom->k_mask.view()), + _imagew(atom->k_image.view()), + _moleculew(atom->k_molecule.view()), + _nspecialw(atom->k_nspecial.view()), + _specialw(atom->k_special.view()), + _num_bondw(atom->k_num_bond.view()), + _bond_typew(atom->k_bond_type.view()), + _bond_atomw(atom->k_bond_atom.view()), + _sendlist(sendlist.template view()), + _copylist(copylist.template view()) { const int maxsendlist = (buf.template view().extent(0)* - buf.template view().extent(1))/elements; - buffer_view(_buf,buf,maxsendlist,elements); + buf.template view().extent(1))/_size_exchange; + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION void operator() (const int &mysend) const { int k; const int i = _sendlist(mysend); - _buf(mysend,0) = elements; + _buf(mysend,0) = _size_exchange; int m = 1; _buf(mysend,m++) = _x(i,0); _buf(mysend,m++) = _x(i,1); @@ -429,31 +445,35 @@ struct AtomVecBondKokkos_PackExchangeFunctor { int AtomVecBondKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space,int dim,X_FLOAT lo, - X_FLOAT hi ) + ExecutionSpace space) { - const int elements = 16+atomKK->maxspecial+atomKK->bond_per_atom+atomKK->bond_per_atom; + // 3 comp of x, 3 comp of v, 1 tag, 1 type, 1 mask, 1 image, 1 molecule, 3 nspecial, + // maxspecial special, 1 num_bond, bond_per_atom bond_type, bond_per_atom bond_atom, + // 1 to store buffer length + + size_exchange = 16+atomKK->maxspecial+atomKK->bond_per_atom+atomKK->bond_per_atom; + if (nsend > (int) (k_buf.view().extent(0)* - k_buf.view().extent(1))/elements) { - int newsize = nsend*elements/k_buf.view().extent(1)+1; + k_buf.view().extent(1))/size_exchange) { + int newsize = nsend*size_exchange/k_buf.view().extent(1)+1; k_buf.resize(newsize,k_buf.view().extent(1)); } if (space == Host) { AtomVecBondKokkos_PackExchangeFunctor - f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); - return nsend*elements; + return nsend*size_exchange; } else { AtomVecBondKokkos_PackExchangeFunctor - f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); - return nsend*elements; + return nsend*size_exchange; } } /* ---------------------------------------------------------------------- */ -template +template struct AtomVecBondKokkos_UnpackExchangeFunctor { typedef DeviceType device_type; typedef ArrayTypes AT; @@ -472,40 +492,44 @@ struct AtomVecBondKokkos_UnpackExchangeFunctor { typename AT::t_xfloat_2d_um _buf; typename AT::t_int_1d _nlocal; + typename AT::t_int_1d _indices; int _dim; X_FLOAT _lo,_hi; - size_t elements; + int _size_exchange; AtomVecBondKokkos_UnpackExchangeFunctor( - const AtomKokkos* atom, - const typename AT::tdual_xfloat_2d buf, - typename AT::tdual_int_1d nlocal, - int dim, X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _molecule(atom->k_molecule.view()), - _nspecial(atom->k_nspecial.view()), - _special(atom->k_special.view()), - _num_bond(atom->k_num_bond.view()), - _bond_type(atom->k_bond_type.view()), - _bond_atom(atom->k_bond_atom.view()), - _nlocal(nlocal.template view()),_dim(dim), - _lo(lo),_hi(hi) { - elements = 16+atom->maxspecial+atom->bond_per_atom+atom->bond_per_atom; - const int maxsendlist = (buf.template view().extent(0)* - buf.template view().extent(1))/elements; - buffer_view(_buf,buf,maxsendlist,elements); + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d nlocal, + typename AT::tdual_int_1d indices, + int dim, X_FLOAT lo, X_FLOAT hi): + _size_exchange(atom->avecKK->size_exchange), + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _molecule(atom->k_molecule.view()), + _nspecial(atom->k_nspecial.view()), + _special(atom->k_special.view()), + _num_bond(atom->k_num_bond.view()), + _bond_type(atom->k_bond_type.view()), + _bond_atom(atom->k_bond_atom.view()), + _indices(indices.template view()), + _nlocal(nlocal.template view()),_dim(dim), + _lo(lo),_hi(hi) { + const int maxsendlist = (buf.template view().extent(0)* + buf.template view().extent(1))/_size_exchange; + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION void operator() (const int &myrecv) const { X_FLOAT x = _buf(myrecv,_dim+1); + int i = -1; if (x >= _lo && x < _hi) { - int i = Kokkos::atomic_fetch_add(&_nlocal(0),1); + i = Kokkos::atomic_fetch_add(&_nlocal(0),1); int m = 1; _x(i,0) = _buf(myrecv,m++); _x(i,1) = _buf(myrecv,m++); @@ -531,36 +555,53 @@ struct AtomVecBondKokkos_UnpackExchangeFunctor { for (k = 0; k < _nspecial(i,2); k++) _special(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i; } + if (OUTPUT_INDICES) + _indices(myrecv) = i; } }; /* ---------------------------------------------------------------------- */ - -int AtomVecBondKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv, - int nlocal,int dim,X_FLOAT lo,X_FLOAT hi, - ExecutionSpace space) { - const size_t elements = 16+atomKK->maxspecial+atomKK->bond_per_atom+atomKK->bond_per_atom; - - while (nlocal + nrecv/elements >= nmax) grow(0); +int AtomVecBondKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, + int dim, X_FLOAT lo, X_FLOAT hi, ExecutionSpace space, + DAT::tdual_int_1d &k_indices) +{ + while (nlocal + nrecv/size_exchange >= nmax) grow(0); if (space == Host) { - k_count.h_view(0) = nlocal; - AtomVecBondKokkos_UnpackExchangeFunctor - f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/elements,f); - return k_count.h_view(0); + if (k_indices.h_view.data()) { + k_count.h_view(0) = nlocal; + AtomVecBondKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + } else { + k_count.h_view(0) = nlocal; + AtomVecBondKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + } } else { - k_count.h_view(0) = nlocal; - k_count.modify(); - k_count.sync(); - AtomVecBondKokkos_UnpackExchangeFunctor - f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/elements,f); - k_count.modify(); - k_count.sync(); - - return k_count.h_view(0); + if (k_indices.h_view.data()) { + k_count.h_view(0) = nlocal; + k_count.modify(); + k_count.sync(); + AtomVecBondKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + k_count.modify(); + k_count.sync(); + } else { + k_count.h_view(0) = nlocal; + k_count.modify(); + k_count.sync(); + AtomVecBondKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + k_count.modify(); + k_count.sync(); + } } + + return k_count.h_view(0); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h index 82c50f7d0d..5ed59432de 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.h +++ b/src/KOKKOS/atom_vec_bond_kokkos.h @@ -34,6 +34,7 @@ class AtomVecBondKokkos : public AtomVecKokkos, public AtomVecBond { void grow(int) override; void grow_pointers() override; + void sort_kokkos(Kokkos::BinSort &Sorter) override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, int pbc_flag, int *pbc, ExecutionSpace space) override; @@ -43,11 +44,11 @@ class AtomVecBondKokkos : public AtomVecKokkos, public AtomVecBond { int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi) override; + ExecutionSpace space) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space) override; + ExecutionSpace space, + DAT::tdual_int_1d &k_indices) override; void sync(ExecutionSpace space, unsigned int mask) override; void modified(ExecutionSpace space, unsigned int mask) override; diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp index b9296860c3..22fc63ff91 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.cpp +++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp @@ -28,7 +28,10 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ AtomVecChargeKokkos::AtomVecChargeKokkos(LAMMPS *lmp) : AtomVec(lmp), -AtomVecKokkos(lmp), AtomVecCharge(lmp), q(nullptr) {} +AtomVecKokkos(lmp), AtomVecCharge(lmp), q(nullptr) +{ + unpack_exchange_indices_flag = 1; +} /* ---------------------------------------------------------------------- grow atom arrays @@ -103,15 +106,35 @@ void AtomVecChargeKokkos::grow_pointers() h_q = atomKK->k_q.h_view; } +/* ---------------------------------------------------------------------- + sort atom arrays on device +------------------------------------------------------------------------- */ + +void AtomVecChargeKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + atomKK->sync(Device, ALL_MASK & ~F_MASK); + + Sorter.sort(LMPDeviceType(), d_tag); + Sorter.sort(LMPDeviceType(), d_type); + Sorter.sort(LMPDeviceType(), d_mask); + Sorter.sort(LMPDeviceType(), d_image); + Sorter.sort(LMPDeviceType(), d_x); + Sorter.sort(LMPDeviceType(), d_v); + Sorter.sort(LMPDeviceType(), d_q); + + atomKK->modified(Device, ALL_MASK & ~F_MASK); +} + /* ---------------------------------------------------------------------- */ template struct AtomVecChargeKokkos_PackComm { typedef DeviceType device_type; + typedef ArrayTypes AT; - typename ArrayTypes::t_x_array_randomread _x; - typename ArrayTypes::t_xfloat_2d_um _buf; - typename ArrayTypes::t_int_2d_const _list; + typename AT::t_x_array_randomread _x; + typename AT::t_xfloat_2d_um _buf; + typename AT::t_int_2d_const _list; const int _iswap; X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz; X_FLOAT _pbc[6]; @@ -159,30 +182,31 @@ struct AtomVecChargeKokkos_PackComm { template struct AtomVecChargeKokkos_PackBorder { typedef DeviceType device_type; + typedef ArrayTypes AT; - typename ArrayTypes::t_xfloat_2d _buf; - const typename ArrayTypes::t_int_2d_const _list; + typename AT::t_xfloat_2d _buf; + const typename AT::t_int_2d_const _list; const int _iswap; - const typename ArrayTypes::t_x_array_randomread _x; - const typename ArrayTypes::t_tagint_1d _tag; - const typename ArrayTypes::t_int_1d _type; - const typename ArrayTypes::t_int_1d _mask; - const typename ArrayTypes::t_float_1d _q; + const typename AT::t_x_array_randomread _x; + const typename AT::t_tagint_1d _tag; + const typename AT::t_int_1d _type; + const typename AT::t_int_1d _mask; + const typename AT::t_float_1d _q; X_FLOAT _dx,_dy,_dz; AtomVecChargeKokkos_PackBorder( - const typename ArrayTypes::t_xfloat_2d &buf, - const typename ArrayTypes::t_int_2d_const &list, + const typename AT::t_xfloat_2d &buf, + const typename AT::t_int_2d_const &list, const int & iswap, - const typename ArrayTypes::t_x_array &x, - const typename ArrayTypes::t_tagint_1d &tag, - const typename ArrayTypes::t_int_1d &type, - const typename ArrayTypes::t_int_1d &mask, - const typename ArrayTypes::t_float_1d &q, + const typename AT::t_x_array &x, + const typename AT::t_tagint_1d &tag, + const typename AT::t_int_1d &type, + const typename AT::t_int_1d &mask, + const typename AT::t_float_1d &q, const X_FLOAT &dx, const X_FLOAT &dy, const X_FLOAT &dz): - _buf(buf),_list(list),_iswap(iswap), - _x(x),_tag(tag),_type(type),_mask(mask),_q(q), - _dx(dx),_dy(dy),_dz(dz) {} + _buf(buf),_list(list),_iswap(iswap), + _x(x),_tag(tag),_type(type),_mask(mask),_q(q), + _dx(dx),_dy(dy),_dz(dz) {} KOKKOS_INLINE_FUNCTION void operator() (const int& i) const { @@ -258,23 +282,24 @@ int AtomVecChargeKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, template struct AtomVecChargeKokkos_UnpackBorder { typedef DeviceType device_type; + typedef ArrayTypes AT; - const typename ArrayTypes::t_xfloat_2d_const _buf; - typename ArrayTypes::t_x_array _x; - typename ArrayTypes::t_tagint_1d _tag; - typename ArrayTypes::t_int_1d _type; - typename ArrayTypes::t_int_1d _mask; - typename ArrayTypes::t_float_1d _q; + const typename AT::t_xfloat_2d_const _buf; + typename AT::t_x_array _x; + typename AT::t_tagint_1d _tag; + typename AT::t_int_1d _type; + typename AT::t_int_1d _mask; + typename AT::t_float_1d _q; int _first; AtomVecChargeKokkos_UnpackBorder( - const typename ArrayTypes::t_xfloat_2d_const &buf, - typename ArrayTypes::t_x_array &x, - typename ArrayTypes::t_tagint_1d &tag, - typename ArrayTypes::t_int_1d &type, - typename ArrayTypes::t_int_1d &mask, - typename ArrayTypes::t_float_1d &q, + const typename AT::t_xfloat_2d_const &buf, + typename AT::t_x_array &x, + typename AT::t_tagint_1d &tag, + typename AT::t_int_1d &type, + typename AT::t_int_1d &mask, + typename AT::t_float_1d &q, const int& first): _buf(buf),_x(x),_tag(tag),_type(type),_mask(mask),_q(q),_first(first) { }; @@ -334,15 +359,14 @@ struct AtomVecChargeKokkos_PackExchangeFunctor { typename AT::t_xfloat_2d_um _buf; typename AT::t_int_1d_const _sendlist; typename AT::t_int_1d_const _copylist; - int _nlocal,_dim; - X_FLOAT _lo,_hi; + int _size_exchange; AtomVecChargeKokkos_PackExchangeFunctor( const AtomKokkos* atom, const typename AT::tdual_xfloat_2d buf, typename AT::tdual_int_1d sendlist, - typename AT::tdual_int_1d copylist,int nlocal, int dim, - X_FLOAT lo, X_FLOAT hi): + typename AT::tdual_int_1d copylist): + _size_exchange(atom->avecKK->size_exchange), _x(atom->k_x.view()), _v(atom->k_v.view()), _tag(atom->k_tag.view()), @@ -358,20 +382,17 @@ struct AtomVecChargeKokkos_PackExchangeFunctor { _imagew(atom->k_image.view()), _qw(atom->k_q.view()), _sendlist(sendlist.template view()), - _copylist(copylist.template view()), - _nlocal(nlocal),_dim(dim), - _lo(lo),_hi(hi) { - const size_t elements = 12; + _copylist(copylist.template view()) { const int maxsendlist = (buf.template view().extent(0)* - buf.template view().extent(1))/elements; + buf.template view().extent(1))/_size_exchange; - buffer_view(_buf,buf,maxsendlist,elements); + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION void operator() (const int &mysend) const { const int i = _sendlist(mysend); - _buf(mysend,0) = 12; + _buf(mysend,0) = _size_exchange; _buf(mysend,1) = _x(i,0); _buf(mysend,2) = _x(i,1); _buf(mysend,3) = _x(i,2); @@ -406,29 +427,30 @@ struct AtomVecChargeKokkos_PackExchangeFunctor { int AtomVecChargeKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space,int dim, - X_FLOAT lo,X_FLOAT hi ) + ExecutionSpace space) { - if (nsend > (int) (k_buf.view().extent(0)*k_buf.view().extent(1))/12) { - int newsize = nsend*12/k_buf.view().extent(1)+1; + size_exchange = 12; + + if (nsend > (int) (k_buf.view().extent(0)*k_buf.view().extent(1))/size_exchange) { + int newsize = nsend*size_exchange/k_buf.view().extent(1)+1; k_buf.resize(newsize,k_buf.view().extent(1)); } if (space == Host) { AtomVecChargeKokkos_PackExchangeFunctor - f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); - return nsend*12; + return nsend*size_exchange; } else { AtomVecChargeKokkos_PackExchangeFunctor - f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); - return nsend*12; + return nsend*size_exchange; } } /* ---------------------------------------------------------------------- */ -template +template struct AtomVecChargeKokkos_UnpackExchangeFunctor { typedef DeviceType device_type; typedef ArrayTypes AT; @@ -441,34 +463,39 @@ struct AtomVecChargeKokkos_UnpackExchangeFunctor { typename AT::t_float_1d _q; typename AT::t_xfloat_2d_um _buf; typename AT::t_int_1d _nlocal; + typename AT::t_int_1d _indices; int _dim; X_FLOAT _lo,_hi; + int _size_exchange; AtomVecChargeKokkos_UnpackExchangeFunctor( - const AtomKokkos* atom, - const typename AT::tdual_xfloat_2d buf, - typename AT::tdual_int_1d nlocal, - int dim, X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _q(atom->k_q.view()), - _nlocal(nlocal.template view()),_dim(dim), - _lo(lo),_hi(hi) { - const size_t elements = 12; - const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/elements; + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d nlocal, + typename AT::tdual_int_1d indices, + int dim, X_FLOAT lo, X_FLOAT hi): + _size_exchange(atom->avecKK->size_exchange), + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _indices(indices.template view()), + _q(atom->k_q.view()), + _nlocal(nlocal.template view()),_dim(dim), + _lo(lo),_hi(hi) { + const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/_size_exchange; - buffer_view(_buf,buf,maxsendlist,elements); + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION void operator() (const int &myrecv) const { X_FLOAT x = _buf(myrecv,_dim+1); + int i = -1; if (x >= _lo && x < _hi) { - int i = Kokkos::atomic_fetch_add(&_nlocal(0),1); + i = Kokkos::atomic_fetch_add(&_nlocal(0),1); _x(i,0) = _buf(myrecv,1); _x(i,1) = _buf(myrecv,2); _x(i,2) = _buf(myrecv,3); @@ -481,33 +508,51 @@ struct AtomVecChargeKokkos_UnpackExchangeFunctor { _image[i] = (imageint) d_ubuf(_buf(myrecv,10)).i; _q[i] = _buf(myrecv,11); } + if (OUTPUT_INDICES) + _indices(myrecv) = i; } }; /* ---------------------------------------------------------------------- */ - -int AtomVecChargeKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv, - int nlocal,int dim,X_FLOAT lo,X_FLOAT hi, - ExecutionSpace space) { - while (nlocal + nrecv/12 >= nmax) grow(0); +int AtomVecChargeKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, + int dim, X_FLOAT lo, X_FLOAT hi, ExecutionSpace space, + DAT::tdual_int_1d &k_indices) +{ + while (nlocal + nrecv/size_exchange >= nmax) grow(0); if (space == Host) { - k_count.h_view(0) = nlocal; - AtomVecChargeKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/12,f); - return k_count.h_view(0); + if (k_indices.h_view.data()) { + k_count.h_view(0) = nlocal; + AtomVecChargeKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + } else { + k_count.h_view(0) = nlocal; + AtomVecChargeKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + } } else { - k_count.h_view(0) = nlocal; - k_count.modify(); - k_count.sync(); - AtomVecChargeKokkos_UnpackExchangeFunctor - f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/12,f); - k_count.modify(); - k_count.sync(); - - return k_count.h_view(0); + if (k_indices.h_view.data()) { + k_count.h_view(0) = nlocal; + k_count.modify(); + k_count.sync(); + AtomVecChargeKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + k_count.modify(); + k_count.sync(); + } else { + k_count.h_view(0) = nlocal; + k_count.modify(); + k_count.sync(); + AtomVecChargeKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + k_count.modify(); + k_count.sync(); + } } + + return k_count.h_view(0); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h index 556d03fedd..397a5ee4c0 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.h +++ b/src/KOKKOS/atom_vec_charge_kokkos.h @@ -35,6 +35,7 @@ class AtomVecChargeKokkos : public AtomVecKokkos, public AtomVecCharge { void grow(int) override; void grow_pointers() override; + void sort_kokkos(Kokkos::BinSort &Sorter) override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, int pbc_flag, int *pbc, ExecutionSpace space) override; @@ -44,11 +45,11 @@ class AtomVecChargeKokkos : public AtomVecKokkos, public AtomVecCharge { int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi) override; + ExecutionSpace space) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space) override; + ExecutionSpace space, + DAT::tdual_int_1d &k_indices) override; void sync(ExecutionSpace space, unsigned int mask) override; void modified(ExecutionSpace space, unsigned int mask) override; diff --git a/src/KOKKOS/atom_vec_dipole_kokkos.cpp b/src/KOKKOS/atom_vec_dipole_kokkos.cpp index b2b5237107..ad06570cdc 100644 --- a/src/KOKKOS/atom_vec_dipole_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dipole_kokkos.cpp @@ -107,6 +107,26 @@ void AtomVecDipoleKokkos::grow_pointers() h_mu = atomKK->k_mu.h_view; } +/* ---------------------------------------------------------------------- + sort atom arrays on device +------------------------------------------------------------------------- */ + +void AtomVecDipoleKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + atomKK->sync(Device, ALL_MASK & ~F_MASK); + + Sorter.sort(LMPDeviceType(), d_tag); + Sorter.sort(LMPDeviceType(), d_type); + Sorter.sort(LMPDeviceType(), d_mask); + Sorter.sort(LMPDeviceType(), d_image); + Sorter.sort(LMPDeviceType(), d_x); + Sorter.sort(LMPDeviceType(), d_v); + Sorter.sort(LMPDeviceType(), d_q); + Sorter.sort(LMPDeviceType(), d_mu); + + atomKK->modified(Device, ALL_MASK & ~F_MASK); +} + /* ---------------------------------------------------------------------- */ template @@ -371,15 +391,14 @@ struct AtomVecDipoleKokkos_PackExchangeFunctor { typename AT::t_xfloat_2d_um _buf; typename AT::t_int_1d_const _sendlist; typename AT::t_int_1d_const _copylist; - int _nlocal,_dim; - X_FLOAT _lo,_hi; + int _size_exchange; AtomVecDipoleKokkos_PackExchangeFunctor( const AtomKokkos* atom, const typename AT::tdual_xfloat_2d buf, typename AT::tdual_int_1d sendlist, - typename AT::tdual_int_1d copylist,int nlocal, int dim, - X_FLOAT lo, X_FLOAT hi): + typename AT::tdual_int_1d copylist): + _size_exchange(atom->avecKK->size_exchange), _x(atom->k_x.view()), _v(atom->k_v.view()), _tag(atom->k_tag.view()), @@ -397,20 +416,17 @@ struct AtomVecDipoleKokkos_PackExchangeFunctor { _qw(atom->k_q.view()), _muw(atom->k_mu.view()), _sendlist(sendlist.template view()), - _copylist(copylist.template view()), - _nlocal(nlocal),_dim(dim), - _lo(lo),_hi(hi) { - const size_t elements = 16; // 1st = # of values, followed by 15 values (see below) + _copylist(copylist.template view()) { const int maxsendlist = (buf.template view().extent(0)* - buf.template view().extent(1))/elements; + buf.template view().extent(1))/_size_exchange; - buffer_view(_buf,buf,maxsendlist,elements); + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION void operator() (const int &mysend) const { const int i = _sendlist(mysend); - _buf(mysend,0) = 16; // elements + _buf(mysend,0) = _size_exchange; _buf(mysend,1) = _x(i,0); _buf(mysend,2) = _x(i,1); _buf(mysend,3) = _x(i,2); @@ -453,24 +469,24 @@ struct AtomVecDipoleKokkos_PackExchangeFunctor { int AtomVecDipoleKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space,int dim, - X_FLOAT lo,X_FLOAT hi ) + ExecutionSpace space) { - const size_t nelements = 16; // # of elements packed + size_exchange = 16; // # of elements packed + if (nsend > (int) (k_buf.view().extent(0)*k_buf.view().extent(1))/12) { - int newsize = nsend*nelements/k_buf.view().extent(1)+1; + int newsize = nsend*size_exchange/k_buf.view().extent(1)+1; k_buf.resize(newsize,k_buf.view().extent(1)); } if (space == Host) { AtomVecDipoleKokkos_PackExchangeFunctor - f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); - return nsend*nelements; + return nsend*size_exchange; } else { AtomVecDipoleKokkos_PackExchangeFunctor - f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); - return nsend*nelements; + return nsend*size_exchange; } } @@ -492,26 +508,27 @@ struct AtomVecDipoleKokkos_UnpackExchangeFunctor { typename AT::t_int_1d _nlocal; int _dim; X_FLOAT _lo,_hi; + int _size_exchange; AtomVecDipoleKokkos_UnpackExchangeFunctor( const AtomKokkos* atom, const typename AT::tdual_xfloat_2d buf, typename AT::tdual_int_1d nlocal, int dim, X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _q(atom->k_q.view()), - _mu(atom->k_mu.view()), - _nlocal(nlocal.template view()),_dim(dim), - _lo(lo),_hi(hi) { - const size_t elements = 16; - const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/elements; + _size_exchange(atom->avecKK->size_exchange), + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _q(atom->k_q.view()), + _mu(atom->k_mu.view()), + _nlocal(nlocal.template view()),_dim(dim), + _lo(lo),_hi(hi) { + const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/_size_exchange; - buffer_view(_buf,buf,maxsendlist,elements); + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION @@ -539,15 +556,14 @@ struct AtomVecDipoleKokkos_UnpackExchangeFunctor { }; /* ---------------------------------------------------------------------- */ - -int AtomVecDipoleKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv, - int nlocal,int dim,X_FLOAT lo,X_FLOAT hi, - ExecutionSpace space) { - const size_t nelements = 16; // # of elements packed +int AtomVecDipoleKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, + int dim, X_FLOAT lo, X_FLOAT hi, ExecutionSpace space, + DAT::tdual_int_1d &k_indices) +{ if (space == Host) { k_count.h_view(0) = nlocal; AtomVecDipoleKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/nelements,f); + Kokkos::parallel_for(nrecv/size_exchange,f); return k_count.h_view(0); } else { k_count.h_view(0) = nlocal; @@ -555,7 +571,7 @@ int AtomVecDipoleKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int k_count.sync(); AtomVecDipoleKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/nelements,f); + Kokkos::parallel_for(nrecv/size_exchange,f); k_count.modify(); k_count.sync(); diff --git a/src/KOKKOS/atom_vec_dipole_kokkos.h b/src/KOKKOS/atom_vec_dipole_kokkos.h index fcd422bc4d..97ec92c6c6 100644 --- a/src/KOKKOS/atom_vec_dipole_kokkos.h +++ b/src/KOKKOS/atom_vec_dipole_kokkos.h @@ -35,20 +35,21 @@ class AtomVecDipoleKokkos : public AtomVecKokkos, public AtomVecDipole { void grow(int) override; void grow_pointers() override; + void sort_kokkos(Kokkos::BinSort &Sorter) override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, int pbc_flag, int *pbc, ExecutionSpace space) override; void unpack_border_kokkos(const int &n, const int &nfirst, const DAT::tdual_xfloat_2d &buf, ExecutionSpace space) override; - int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, + int pack_exchange_kokkos(const int &nsend, DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi) override; + ExecutionSpace space) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space) override; + ExecutionSpace space, + DAT::tdual_int_1d &k_indices) override; void sync(ExecutionSpace space, unsigned int mask) override; void modified(ExecutionSpace space, unsigned int mask) override; diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 7bf54445e0..eda26a92dc 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -135,6 +135,30 @@ void AtomVecDPDKokkos::grow_pointers() h_duChem = atomKK->k_duChem.h_view; } +/* ---------------------------------------------------------------------- + sort atom arrays on device +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + atomKK->sync(Device, ALL_MASK & ~F_MASK & ~DPDRHO_MASK & ~DUCHEM_MASK & ~DVECTOR_MASK); + + Sorter.sort(LMPDeviceType(), d_tag); + Sorter.sort(LMPDeviceType(), d_type); + Sorter.sort(LMPDeviceType(), d_mask); + Sorter.sort(LMPDeviceType(), d_image); + Sorter.sort(LMPDeviceType(), d_x); + Sorter.sort(LMPDeviceType(), d_v); + Sorter.sort(LMPDeviceType(), d_dpdTheta); + Sorter.sort(LMPDeviceType(), d_uCond); + Sorter.sort(LMPDeviceType(), d_uMech); + Sorter.sort(LMPDeviceType(), d_uChem); + Sorter.sort(LMPDeviceType(), d_uCG); + Sorter.sort(LMPDeviceType(), d_uCGnew); + + atomKK->modified(Device, ALL_MASK & ~F_MASK & ~DPDRHO_MASK & ~DUCHEM_MASK & ~DVECTOR_MASK); +} + /* ---------------------------------------------------------------------- */ template @@ -715,15 +739,14 @@ struct AtomVecDPDKokkos_PackExchangeFunctor { typename AT::t_xfloat_2d_um _buf; typename AT::t_int_1d_const _sendlist; typename AT::t_int_1d_const _copylist; - int _nlocal,_dim; - X_FLOAT _lo,_hi; + int _size_exchange; AtomVecDPDKokkos_PackExchangeFunctor( const AtomKokkos* atom, const typename AT::tdual_xfloat_2d buf, typename AT::tdual_int_1d sendlist, - typename AT::tdual_int_1d copylist,int nlocal, int dim, - X_FLOAT lo, X_FLOAT hi): + typename AT::tdual_int_1d copylist): + _size_exchange(atom->avecKK->size_exchange), _x(atom->k_x.view()), _v(atom->k_v.view()), _tag(atom->k_tag.view()), @@ -749,19 +772,16 @@ struct AtomVecDPDKokkos_PackExchangeFunctor { _uCGw(atom->k_uCG.view()), _uCGneww(atom->k_uCGnew.view()), _sendlist(sendlist.template view()), - _copylist(copylist.template view()), - _nlocal(nlocal),_dim(dim), - _lo(lo),_hi(hi) { - const size_t elements = 17; - const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/elements; + _copylist(copylist.template view()) { + const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/_size_exchange; - buffer_view(_buf,buf,maxsendlist,elements); + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION void operator() (const int &mysend) const { const int i = _sendlist(mysend); - _buf(mysend,0) = 17; + _buf(mysend,0) = _size_exchange; _buf(mysend,1) = _x(i,0); _buf(mysend,2) = _x(i,1); _buf(mysend,3) = _x(i,2); @@ -803,10 +823,12 @@ struct AtomVecDPDKokkos_PackExchangeFunctor { /* ---------------------------------------------------------------------- */ -int AtomVecDPDKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist,DAT::tdual_int_1d k_copylist,ExecutionSpace space,int dim,X_FLOAT lo,X_FLOAT hi ) +int AtomVecDPDKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist,DAT::tdual_int_1d k_copylist,ExecutionSpace space) { - if (nsend > (int) (k_buf.view().extent(0)*k_buf.view().extent(1))/17) { - int newsize = nsend*17/k_buf.view().extent(1)+1; + size_exchange = 17; + + if (nsend > (int) (k_buf.view().extent(0)*k_buf.view().extent(1))/size_exchange) { + int newsize = nsend*size_exchange/k_buf.view().extent(1)+1; k_buf.resize(newsize,k_buf.view().extent(1)); } atomKK->sync(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | @@ -814,13 +836,13 @@ int AtomVecDPDKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); if (space == Host) { - AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); } else { - AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); } - return nsend*17; + return nsend*size_exchange; } /* ---------------------------------------------------------------------- */ @@ -846,12 +868,14 @@ struct AtomVecDPDKokkos_UnpackExchangeFunctor { typename AT::t_int_1d _nlocal; int _dim; X_FLOAT _lo,_hi; + int _size_exchange; AtomVecDPDKokkos_UnpackExchangeFunctor( const AtomKokkos* atom, const typename AT::tdual_xfloat_2d buf, typename AT::tdual_int_1d nlocal, int dim, X_FLOAT lo, X_FLOAT hi): + _size_exchange(atom->avecKK->size_exchange), _x(atom->k_x.view()), _v(atom->k_v.view()), _tag(atom->k_tag.view()), @@ -860,10 +884,9 @@ struct AtomVecDPDKokkos_UnpackExchangeFunctor { _image(atom->k_image.view()), _nlocal(nlocal.template view()),_dim(dim), _lo(lo),_hi(hi) { - const size_t elements = 17; - const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/elements; + const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/_size_exchange; - buffer_view(_buf,buf,maxsendlist,elements); + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION @@ -892,20 +915,22 @@ struct AtomVecDPDKokkos_UnpackExchangeFunctor { }; /* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,ExecutionSpace space) { - while (nlocal + nrecv/17 >= nmax) grow(0); +int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, + int dim, X_FLOAT lo, X_FLOAT hi, ExecutionSpace space, + DAT::tdual_int_1d &k_indices) +{ + while (nlocal + nrecv/size_exchange >= nmax) grow(0); if (space == Host) { k_count.h_view(0) = nlocal; AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/17,f); + Kokkos::parallel_for(nrecv/size_exchange,f); } else { k_count.h_view(0) = nlocal; k_count.modify(); k_count.sync(); AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/17,f); + Kokkos::parallel_for(nrecv/size_exchange,f); k_count.modify(); k_count.sync(); } diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.h b/src/KOKKOS/atom_vec_dpd_kokkos.h index 203bbb19a5..a76d7f908a 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.h +++ b/src/KOKKOS/atom_vec_dpd_kokkos.h @@ -35,6 +35,7 @@ class AtomVecDPDKokkos : public AtomVecKokkos, public AtomVecDPD { void grow(int) override; void grow_pointers() override; + void sort_kokkos(Kokkos::BinSort &Sorter) override; int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, const int & iswap, const DAT::tdual_xfloat_2d &buf, @@ -53,11 +54,11 @@ class AtomVecDPDKokkos : public AtomVecKokkos, public AtomVecDPD { int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi) override; + ExecutionSpace space) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space) override; + ExecutionSpace space, + DAT::tdual_int_1d &k_indices) override; void sync(ExecutionSpace space, unsigned int mask) override; void modified(ExecutionSpace space, unsigned int mask) override; diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp index bce165240b..829ebc75e6 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.cpp +++ b/src/KOKKOS/atom_vec_full_kokkos.cpp @@ -30,7 +30,7 @@ using namespace LAMMPS_NS; AtomVecFullKokkos::AtomVecFullKokkos(LAMMPS *lmp) : AtomVec(lmp), AtomVecKokkos(lmp), AtomVecFull(lmp) { - + unpack_exchange_indices_flag = 1; } /* ---------------------------------------------------------------------- @@ -225,6 +225,48 @@ void AtomVecFullKokkos::grow_pointers() h_improper_atom4 = atomKK->k_improper_atom4.h_view; } +/* ---------------------------------------------------------------------- + sort atom arrays on device +------------------------------------------------------------------------- */ + +void AtomVecFullKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + atomKK->sync(Device, ALL_MASK & ~F_MASK); + + Sorter.sort(LMPDeviceType(), d_tag); + Sorter.sort(LMPDeviceType(), d_type); + Sorter.sort(LMPDeviceType(), d_mask); + Sorter.sort(LMPDeviceType(), d_image); + Sorter.sort(LMPDeviceType(), d_x); + Sorter.sort(LMPDeviceType(), d_v); + Sorter.sort(LMPDeviceType(), d_q); + Sorter.sort(LMPDeviceType(), d_molecule); + Sorter.sort(LMPDeviceType(), d_num_bond); + Sorter.sort(LMPDeviceType(), d_bond_type); + Sorter.sort(LMPDeviceType(), d_bond_atom); + Sorter.sort(LMPDeviceType(), d_nspecial); + Sorter.sort(LMPDeviceType(), d_special); + Sorter.sort(LMPDeviceType(), d_num_angle); + Sorter.sort(LMPDeviceType(), d_angle_type); + Sorter.sort(LMPDeviceType(), d_angle_atom1); + Sorter.sort(LMPDeviceType(), d_angle_atom2); + Sorter.sort(LMPDeviceType(), d_angle_atom3); + Sorter.sort(LMPDeviceType(), d_num_dihedral); + Sorter.sort(LMPDeviceType(), d_dihedral_type); + Sorter.sort(LMPDeviceType(), d_dihedral_atom1); + Sorter.sort(LMPDeviceType(), d_dihedral_atom2); + Sorter.sort(LMPDeviceType(), d_dihedral_atom3); + Sorter.sort(LMPDeviceType(), d_dihedral_atom4); + Sorter.sort(LMPDeviceType(), d_num_improper); + Sorter.sort(LMPDeviceType(), d_improper_type); + Sorter.sort(LMPDeviceType(), d_improper_atom1); + Sorter.sort(LMPDeviceType(), d_improper_atom2); + Sorter.sort(LMPDeviceType(), d_improper_atom3); + Sorter.sort(LMPDeviceType(), d_improper_atom4); + + atomKK->modified(Device, ALL_MASK & ~F_MASK); +} + /* ---------------------------------------------------------------------- */ template @@ -370,7 +412,6 @@ struct AtomVecFullKokkos_UnpackBorder { _mask(i+_first) = (int) d_ubuf(_buf(i,5)).i; _q(i+_first) = _buf(i,6); _molecule(i+_first) = (tagint) d_ubuf(_buf(i,7)).i; - } }; @@ -453,16 +494,14 @@ struct AtomVecFullKokkos_PackExchangeFunctor { typename AT::t_xfloat_2d_um _buf; typename AT::t_int_1d_const _sendlist; typename AT::t_int_1d_const _copylist; - int _nlocal,_dim; - X_FLOAT _lo,_hi; - size_t elements; + int _size_exchange; AtomVecFullKokkos_PackExchangeFunctor( const AtomKokkos* atom, const typename AT::tdual_xfloat_2d buf, typename AT::tdual_int_1d sendlist, - typename AT::tdual_int_1d copylist,int nlocal, int dim, - X_FLOAT lo, X_FLOAT hi): + typename AT::tdual_int_1d copylist): + _size_exchange(atom->avecKK->size_exchange), _x(atom->k_x.view()), _v(atom->k_v.view()), _tag(atom->k_tag.view()), @@ -524,29 +563,17 @@ struct AtomVecFullKokkos_PackExchangeFunctor { _improper_atom3w(atom->k_improper_atom3.view()), _improper_atom4w(atom->k_improper_atom4.view()), _sendlist(sendlist.template view()), - _copylist(copylist.template view()), - _nlocal(nlocal),_dim(dim), - _lo(lo),_hi(hi) { - // 3 comp of x, 3 comp of v, 1 tag, 1 type, 1 mask, 1 image, 1 molecule, 3 nspecial, - // maxspecial special, 1 num_bond, bond_per_atom bond_type, bond_per_atom bond_atom, - // 1 num_angle, angle_per_atom angle_type, angle_per_atom angle_atom1, angle_atom2, - // and angle_atom3 - // 1 num_dihedral, dihedral_per_atom dihedral_type, 4*dihedral_per_atom - // 1 num_improper, 5*improper_per_atom - // 1 charge - // 1 to store buffer length - elements = 20+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom+ - 5*atom->dihedral_per_atom + 5*atom->improper_per_atom; + _copylist(copylist.template view()) { const int maxsendlist = (buf.template view().extent(0)* - buf.template view().extent(1))/elements; - buffer_view(_buf,buf,maxsendlist,elements); + buf.template view().extent(1))/_size_exchange; + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION void operator() (const int &mysend) const { int k; const int i = _sendlist(mysend); - _buf(mysend,0) = elements; + _buf(mysend,0) = _size_exchange; int m = 1; _buf(mysend,m++) = _x(i,0); _buf(mysend,m++) = _x(i,1); @@ -652,32 +679,41 @@ struct AtomVecFullKokkos_PackExchangeFunctor { int AtomVecFullKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space,int dim,X_FLOAT lo, - X_FLOAT hi ) + ExecutionSpace space) { - const int elements = 20+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom+ - 5*atom->dihedral_per_atom + 5*atom->improper_per_atom; + // 3 comp of x, 3 comp of v, 1 tag, 1 type, 1 mask, 1 image, 1 molecule, 3 nspecial, + // maxspecial special, 1 num_bond, bond_per_atom bond_type, bond_per_atom bond_atom, + // 1 num_angle, angle_per_atom angle_type, angle_per_atom angle_atom1, angle_atom2, + // and angle_atom3 + // 1 num_dihedral, dihedral_per_atom dihedral_type, 4*dihedral_per_atom + // 1 num_improper, 5*improper_per_atom + // 1 charge + // 1 to store buffer length + + size_exchange = 20+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom+ + 5*atom->dihedral_per_atom+5*atom->improper_per_atom; + if (nsend > (int) (k_buf.view().extent(0)* - k_buf.view().extent(1))/elements) { - int newsize = nsend*elements/k_buf.view().extent(1)+1; + k_buf.view().extent(1))/size_exchange) { + int newsize = nsend*size_exchange/k_buf.view().extent(1)+1; k_buf.resize(newsize,k_buf.view().extent(1)); } if (space == Host) { AtomVecFullKokkos_PackExchangeFunctor - f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); - return nsend*elements; + return nsend*size_exchange; } else { AtomVecFullKokkos_PackExchangeFunctor - f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); - return nsend*elements; + return nsend*size_exchange; } } /* ---------------------------------------------------------------------- */ -template +template struct AtomVecFullKokkos_UnpackExchangeFunctor { typedef DeviceType device_type; typedef ArrayTypes AT; @@ -708,60 +744,63 @@ struct AtomVecFullKokkos_UnpackExchangeFunctor { typename AT::t_xfloat_2d_um _buf; typename AT::t_int_1d _nlocal; + typename AT::t_int_1d _indices; int _dim; X_FLOAT _lo,_hi; - size_t elements; + int _size_exchange; AtomVecFullKokkos_UnpackExchangeFunctor( - const AtomKokkos* atom, - const typename AT::tdual_xfloat_2d buf, - typename AT::tdual_int_1d nlocal, - int dim, X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _q(atom->k_q.view()), - _molecule(atom->k_molecule.view()), - _nspecial(atom->k_nspecial.view()), - _special(atom->k_special.view()), - _num_bond(atom->k_num_bond.view()), - _bond_type(atom->k_bond_type.view()), - _bond_atom(atom->k_bond_atom.view()), - _num_angle(atom->k_num_angle.view()), - _angle_type(atom->k_angle_type.view()), - _angle_atom1(atom->k_angle_atom1.view()), - _angle_atom2(atom->k_angle_atom2.view()), - _angle_atom3(atom->k_angle_atom3.view()), - _num_dihedral(atom->k_num_dihedral.view()), - _dihedral_type(atom->k_dihedral_type.view()), - _dihedral_atom1(atom->k_dihedral_atom1.view()), - _dihedral_atom2(atom->k_dihedral_atom2.view()), - _dihedral_atom3(atom->k_dihedral_atom3.view()), - _dihedral_atom4(atom->k_dihedral_atom4.view()), - _num_improper(atom->k_num_improper.view()), - _improper_type(atom->k_improper_type.view()), - _improper_atom1(atom->k_improper_atom1.view()), - _improper_atom2(atom->k_improper_atom2.view()), - _improper_atom3(atom->k_improper_atom3.view()), - _improper_atom4(atom->k_improper_atom4.view()), - _nlocal(nlocal.template view()),_dim(dim), - _lo(lo),_hi(hi) { + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d nlocal, + typename AT::tdual_int_1d indices, + int dim, X_FLOAT lo, X_FLOAT hi): + _size_exchange(atom->avecKK->size_exchange), + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _indices(indices.template view()), + _q(atom->k_q.view()), + _molecule(atom->k_molecule.view()), + _nspecial(atom->k_nspecial.view()), + _special(atom->k_special.view()), + _num_bond(atom->k_num_bond.view()), + _bond_type(atom->k_bond_type.view()), + _bond_atom(atom->k_bond_atom.view()), + _num_angle(atom->k_num_angle.view()), + _angle_type(atom->k_angle_type.view()), + _angle_atom1(atom->k_angle_atom1.view()), + _angle_atom2(atom->k_angle_atom2.view()), + _angle_atom3(atom->k_angle_atom3.view()), + _num_dihedral(atom->k_num_dihedral.view()), + _dihedral_type(atom->k_dihedral_type.view()), + _dihedral_atom1(atom->k_dihedral_atom1.view()), + _dihedral_atom2(atom->k_dihedral_atom2.view()), + _dihedral_atom3(atom->k_dihedral_atom3.view()), + _dihedral_atom4(atom->k_dihedral_atom4.view()), + _num_improper(atom->k_num_improper.view()), + _improper_type(atom->k_improper_type.view()), + _improper_atom1(atom->k_improper_atom1.view()), + _improper_atom2(atom->k_improper_atom2.view()), + _improper_atom3(atom->k_improper_atom3.view()), + _improper_atom4(atom->k_improper_atom4.view()), + _nlocal(nlocal.template view()),_dim(dim), + _lo(lo),_hi(hi) { - elements = 20+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom+ - 5*atom->dihedral_per_atom + 5*atom->improper_per_atom; const int maxsendlist = (buf.template view().extent(0)* - buf.template view().extent(1))/elements; - buffer_view(_buf,buf,maxsendlist,elements); + buf.template view().extent(1))/_size_exchange; + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION void operator() (const int &myrecv) const { X_FLOAT x = _buf(myrecv,_dim+1); + int i = -1; if (x >= _lo && x < _hi) { - int i = Kokkos::atomic_fetch_add(&_nlocal(0),1); + i = Kokkos::atomic_fetch_add(&_nlocal(0),1); int m = 1; _x(i,0) = _buf(myrecv,m++); _x(i,1) = _buf(myrecv,m++); @@ -810,37 +849,53 @@ struct AtomVecFullKokkos_UnpackExchangeFunctor { for (k = 0; k < _nspecial(i,2); k++) _special(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i; } + if (OUTPUT_INDICES) + _indices(myrecv) = i; } }; /* ---------------------------------------------------------------------- */ - -int AtomVecFullKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv, - int nlocal,int dim,X_FLOAT lo,X_FLOAT hi, - ExecutionSpace space) { - const size_t elements = 20+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom+ - 5*atom->dihedral_per_atom + 5*atom->improper_per_atom; - - while (nlocal + nrecv/elements >= nmax) grow(0); +int AtomVecFullKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, + int dim, X_FLOAT lo, X_FLOAT hi, ExecutionSpace space, + DAT::tdual_int_1d &k_indices) +{ + while (nlocal + nrecv/size_exchange >= nmax) grow(0); if (space == Host) { - k_count.h_view(0) = nlocal; - AtomVecFullKokkos_UnpackExchangeFunctor - f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/elements,f); - return k_count.h_view(0); + if (k_indices.h_view.data()) { + k_count.h_view(0) = nlocal; + AtomVecFullKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + } else { + k_count.h_view(0) = nlocal; + AtomVecFullKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + } } else { - k_count.h_view(0) = nlocal; - k_count.modify(); - k_count.sync(); - AtomVecFullKokkos_UnpackExchangeFunctor - f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/elements,f); - k_count.modify(); - k_count.sync(); - - return k_count.h_view(0); + if (k_indices.h_view.data()) { + k_count.h_view(0) = nlocal; + k_count.modify(); + k_count.sync(); + AtomVecFullKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + k_count.modify(); + k_count.sync(); + } else { + k_count.h_view(0) = nlocal; + k_count.modify(); + k_count.sync(); + AtomVecFullKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + k_count.modify(); + k_count.sync(); + } } + + return k_count.h_view(0); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h index 3985f19dcb..4937ef4152 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.h +++ b/src/KOKKOS/atom_vec_full_kokkos.h @@ -34,6 +34,7 @@ class AtomVecFullKokkos : public AtomVecKokkos, public AtomVecFull { void grow(int) override; void grow_pointers() override; + void sort_kokkos(Kokkos::BinSort &Sorter) override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, int pbc_flag, int *pbc, ExecutionSpace space) override; @@ -43,11 +44,11 @@ class AtomVecFullKokkos : public AtomVecKokkos, public AtomVecFull { int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi) override; + ExecutionSpace space) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space) override; + ExecutionSpace space, + DAT::tdual_int_1d &k_indices) override; void sync(ExecutionSpace space, unsigned int mask) override; void modified(ExecutionSpace space, unsigned int mask) override; @@ -122,4 +123,3 @@ class AtomVecFullKokkos : public AtomVecKokkos, public AtomVecFull { #endif #endif - diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp index fce0b3b337..4e01ab5794 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -51,6 +51,16 @@ void AtomVecHybridKokkos::grow(int n) f = atom->f; } +/* ---------------------------------------------------------------------- + sort atom arrays on device +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + for (int k = 0; k < nstyles; k++) + (dynamic_cast(styles[k]))->sort_kokkos(Sorter); +} + /* ---------------------------------------------------------------------- */ int AtomVecHybridKokkos::pack_comm_kokkos(const int &/*n*/, const DAT::tdual_int_2d &/*k_sendlist*/, @@ -94,8 +104,7 @@ void AtomVecHybridKokkos::unpack_border_kokkos(const int &/*n*/, const int &/*nf int AtomVecHybridKokkos::pack_exchange_kokkos(const int &/*nsend*/,DAT::tdual_xfloat_2d &/*buf*/, DAT::tdual_int_1d /*k_sendlist*/, DAT::tdual_int_1d /*k_copylist*/, - ExecutionSpace /*space*/, int /*dim*/, - X_FLOAT /*lo*/, X_FLOAT /*hi*/) + ExecutionSpace /*space*/) { error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); return 0; @@ -103,7 +112,8 @@ int AtomVecHybridKokkos::pack_exchange_kokkos(const int &/*nsend*/,DAT::tdual_xf int AtomVecHybridKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d & /*k_buf*/, int /*nrecv*/, int /*nlocal*/, int /*dim*/, X_FLOAT /*lo*/, - X_FLOAT /*hi*/, ExecutionSpace /*space*/) + X_FLOAT /*hi*/, ExecutionSpace /*space*/, + DAT::tdual_int_1d &k_indices) { error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); return 0; diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h index f3aad18937..6f81c93673 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.h +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h @@ -34,6 +34,7 @@ class AtomVecHybridKokkos : public AtomVecKokkos, public AtomVecHybrid { AtomVecHybridKokkos(class LAMMPS *); void grow(int) override; + void sort_kokkos(Kokkos::BinSort &Sorter) override; int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, const int & iswap, @@ -53,11 +54,11 @@ class AtomVecHybridKokkos : public AtomVecKokkos, public AtomVecHybrid { int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi) override; + ExecutionSpace space) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space) override; + ExecutionSpace space, + DAT::tdual_int_1d &k_indices) override; void sync(ExecutionSpace space, unsigned int mask) override; void modified(ExecutionSpace space, unsigned int mask) override; diff --git a/src/KOKKOS/atom_vec_kokkos.cpp b/src/KOKKOS/atom_vec_kokkos.cpp index cc02f1e617..b23222e684 100644 --- a/src/KOKKOS/atom_vec_kokkos.cpp +++ b/src/KOKKOS/atom_vec_kokkos.cpp @@ -32,6 +32,8 @@ AtomVecKokkos::AtomVecKokkos(LAMMPS *lmp) : AtomVec(lmp) no_comm_vel_flag = 0; no_border_vel_flag = 1; + unpack_exchange_indices_flag = 0; + size_exchange = 0; k_count = DAT::tdual_int_1d("atom::k_count",1); atomKK = (AtomKokkos *) atom; diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h index b7047ad38b..310f1f4d48 100644 --- a/src/KOKKOS/atom_vec_kokkos.h +++ b/src/KOKKOS/atom_vec_kokkos.h @@ -20,6 +20,8 @@ #include "kokkos_type.h" #include +#include + namespace LAMMPS_NS { union d_ubuf { @@ -38,6 +40,11 @@ class AtomVecKokkos : virtual public AtomVec { AtomVecKokkos(class LAMMPS *); ~AtomVecKokkos() override; + using KeyViewType = DAT::t_x_array; + using BinOp = BinOp3DLAMMPS; + virtual void + sort_kokkos(Kokkos::BinSort &Sorter) = 0; + virtual void sync(ExecutionSpace space, unsigned int mask) = 0; virtual void modified(ExecutionSpace space, unsigned int mask) = 0; virtual void sync_overlapping_device(ExecutionSpace space, unsigned int mask) = 0; @@ -109,15 +116,17 @@ class AtomVecKokkos : virtual public AtomVec { pack_exchange_kokkos(const int &nsend, DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space, int dim, X_FLOAT lo, X_FLOAT hi) = 0; + ExecutionSpace space) = 0; virtual int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space) = 0; - + ExecutionSpace space, + DAT::tdual_int_1d &k_indices) = 0; int no_comm_vel_flag,no_border_vel_flag; + int unpack_exchange_indices_flag; + int size_exchange; protected: HAT::t_x_array h_x; diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp index ce3e59e680..471dd0ad58 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp +++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp @@ -30,7 +30,7 @@ using namespace LAMMPS_NS; AtomVecMolecularKokkos::AtomVecMolecularKokkos(LAMMPS *lmp) : AtomVec(lmp), AtomVecKokkos(lmp), AtomVecMolecular(lmp) { - + unpack_exchange_indices_flag = 1; } /* ---------------------------------------------------------------------- @@ -217,6 +217,47 @@ void AtomVecMolecularKokkos::grow_pointers() h_improper_atom4 = atomKK->k_improper_atom4.h_view; } +/* ---------------------------------------------------------------------- + sort atom arrays on device +------------------------------------------------------------------------- */ + +void AtomVecMolecularKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + atomKK->sync(Device, ALL_MASK & ~F_MASK); + + Sorter.sort(LMPDeviceType(), d_tag); + Sorter.sort(LMPDeviceType(), d_type); + Sorter.sort(LMPDeviceType(), d_mask); + Sorter.sort(LMPDeviceType(), d_image); + Sorter.sort(LMPDeviceType(), d_x); + Sorter.sort(LMPDeviceType(), d_v); + Sorter.sort(LMPDeviceType(), d_molecule); + Sorter.sort(LMPDeviceType(), d_num_bond); + Sorter.sort(LMPDeviceType(), d_bond_type); + Sorter.sort(LMPDeviceType(), d_bond_atom); + Sorter.sort(LMPDeviceType(), d_nspecial); + Sorter.sort(LMPDeviceType(), d_special); + Sorter.sort(LMPDeviceType(), d_num_angle); + Sorter.sort(LMPDeviceType(), d_angle_type); + Sorter.sort(LMPDeviceType(), d_angle_atom1); + Sorter.sort(LMPDeviceType(), d_angle_atom2); + Sorter.sort(LMPDeviceType(), d_angle_atom3); + Sorter.sort(LMPDeviceType(), d_num_dihedral); + Sorter.sort(LMPDeviceType(), d_dihedral_type); + Sorter.sort(LMPDeviceType(), d_dihedral_atom1); + Sorter.sort(LMPDeviceType(), d_dihedral_atom2); + Sorter.sort(LMPDeviceType(), d_dihedral_atom3); + Sorter.sort(LMPDeviceType(), d_dihedral_atom4); + Sorter.sort(LMPDeviceType(), d_num_improper); + Sorter.sort(LMPDeviceType(), d_improper_type); + Sorter.sort(LMPDeviceType(), d_improper_atom1); + Sorter.sort(LMPDeviceType(), d_improper_atom2); + Sorter.sort(LMPDeviceType(), d_improper_atom3); + Sorter.sort(LMPDeviceType(), d_improper_atom4); + + atomKK->modified(Device, ALL_MASK & ~F_MASK); +} + /* ---------------------------------------------------------------------- */ template @@ -714,97 +755,84 @@ struct AtomVecMolecularKokkos_PackExchangeFunctor { typename AT::t_xfloat_2d_um _buf; typename AT::t_int_1d_const _sendlist; typename AT::t_int_1d_const _copylist; - int _nlocal,_dim; - X_FLOAT _lo,_hi; - size_t elements; + int _size_exchange; AtomVecMolecularKokkos_PackExchangeFunctor( - const AtomKokkos* atom, - const typename AT::tdual_xfloat_2d buf, - typename AT::tdual_int_1d sendlist, - typename AT::tdual_int_1d copylist,int nlocal, int dim, - X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _molecule(atom->k_molecule.view()), - _nspecial(atom->k_nspecial.view()), - _special(atom->k_special.view()), - _num_bond(atom->k_num_bond.view()), - _bond_type(atom->k_bond_type.view()), - _bond_atom(atom->k_bond_atom.view()), - _num_angle(atom->k_num_angle.view()), - _angle_type(atom->k_angle_type.view()), - _angle_atom1(atom->k_angle_atom1.view()), - _angle_atom2(atom->k_angle_atom2.view()), - _angle_atom3(atom->k_angle_atom3.view()), - _num_dihedral(atom->k_num_dihedral.view()), - _dihedral_type(atom->k_dihedral_type.view()), - _dihedral_atom1(atom->k_dihedral_atom1.view()), - _dihedral_atom2(atom->k_dihedral_atom2.view()), - _dihedral_atom3(atom->k_dihedral_atom3.view()), - _dihedral_atom4(atom->k_dihedral_atom4.view()), - _num_improper(atom->k_num_improper.view()), - _improper_type(atom->k_improper_type.view()), - _improper_atom1(atom->k_improper_atom1.view()), - _improper_atom2(atom->k_improper_atom2.view()), - _improper_atom3(atom->k_improper_atom3.view()), - _improper_atom4(atom->k_improper_atom4.view()), - _xw(atom->k_x.view()), - _vw(atom->k_v.view()), - _tagw(atom->k_tag.view()), - _typew(atom->k_type.view()), - _maskw(atom->k_mask.view()), - _imagew(atom->k_image.view()), - _moleculew(atom->k_molecule.view()), - _nspecialw(atom->k_nspecial.view()), - _specialw(atom->k_special.view()), - _num_bondw(atom->k_num_bond.view()), - _bond_typew(atom->k_bond_type.view()), - _bond_atomw(atom->k_bond_atom.view()), - _num_anglew(atom->k_num_angle.view()), - _angle_typew(atom->k_angle_type.view()), - _angle_atom1w(atom->k_angle_atom1.view()), - _angle_atom2w(atom->k_angle_atom2.view()), - _angle_atom3w(atom->k_angle_atom3.view()), - _num_dihedralw(atom->k_num_dihedral.view()), - _dihedral_typew(atom->k_dihedral_type.view()), - _dihedral_atom1w(atom->k_dihedral_atom1.view()), - _dihedral_atom2w(atom->k_dihedral_atom2.view()), - _dihedral_atom3w(atom->k_dihedral_atom3.view()), - _dihedral_atom4w(atom->k_dihedral_atom4.view()), - _num_improperw(atom->k_num_improper.view()), - _improper_typew(atom->k_improper_type.view()), - _improper_atom1w(atom->k_improper_atom1.view()), - _improper_atom2w(atom->k_improper_atom2.view()), - _improper_atom3w(atom->k_improper_atom3.view()), - _improper_atom4w(atom->k_improper_atom4.view()), - _sendlist(sendlist.template view()), - _copylist(copylist.template view()), - _nlocal(nlocal),_dim(dim), - _lo(lo),_hi(hi) { - // 3 comp of x, 3 comp of v, 1 tag, 1 type, 1 mask, 1 image, 1 molecule, 3 nspecial, - // maxspecial special, 1 num_bond, bond_per_atom bond_type, bond_per_atom bond_atom, - // 1 num_angle, angle_per_atom angle_type, angle_per_atom angle_atom1, angle_atom2, - // and angle_atom3 - // 1 num_dihedral, dihedral_per_atom dihedral_type, 4*dihedral_per_atom - // 1 num_improper, 5*improper_per_atom - // 1 to store buffer length - elements = 19+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom+ - 5*atom->dihedral_per_atom + 5*atom->improper_per_atom; + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d sendlist, + typename AT::tdual_int_1d copylist): + _size_exchange(atom->avecKK->size_exchange), + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _molecule(atom->k_molecule.view()), + _nspecial(atom->k_nspecial.view()), + _special(atom->k_special.view()), + _num_bond(atom->k_num_bond.view()), + _bond_type(atom->k_bond_type.view()), + _bond_atom(atom->k_bond_atom.view()), + _num_angle(atom->k_num_angle.view()), + _angle_type(atom->k_angle_type.view()), + _angle_atom1(atom->k_angle_atom1.view()), + _angle_atom2(atom->k_angle_atom2.view()), + _angle_atom3(atom->k_angle_atom3.view()), + _num_dihedral(atom->k_num_dihedral.view()), + _dihedral_type(atom->k_dihedral_type.view()), + _dihedral_atom1(atom->k_dihedral_atom1.view()), + _dihedral_atom2(atom->k_dihedral_atom2.view()), + _dihedral_atom3(atom->k_dihedral_atom3.view()), + _dihedral_atom4(atom->k_dihedral_atom4.view()), + _num_improper(atom->k_num_improper.view()), + _improper_type(atom->k_improper_type.view()), + _improper_atom1(atom->k_improper_atom1.view()), + _improper_atom2(atom->k_improper_atom2.view()), + _improper_atom3(atom->k_improper_atom3.view()), + _improper_atom4(atom->k_improper_atom4.view()), + _xw(atom->k_x.view()), + _vw(atom->k_v.view()), + _tagw(atom->k_tag.view()), + _typew(atom->k_type.view()), + _maskw(atom->k_mask.view()), + _imagew(atom->k_image.view()), + _moleculew(atom->k_molecule.view()), + _nspecialw(atom->k_nspecial.view()), + _specialw(atom->k_special.view()), + _num_bondw(atom->k_num_bond.view()), + _bond_typew(atom->k_bond_type.view()), + _bond_atomw(atom->k_bond_atom.view()), + _num_anglew(atom->k_num_angle.view()), + _angle_typew(atom->k_angle_type.view()), + _angle_atom1w(atom->k_angle_atom1.view()), + _angle_atom2w(atom->k_angle_atom2.view()), + _angle_atom3w(atom->k_angle_atom3.view()), + _num_dihedralw(atom->k_num_dihedral.view()), + _dihedral_typew(atom->k_dihedral_type.view()), + _dihedral_atom1w(atom->k_dihedral_atom1.view()), + _dihedral_atom2w(atom->k_dihedral_atom2.view()), + _dihedral_atom3w(atom->k_dihedral_atom3.view()), + _dihedral_atom4w(atom->k_dihedral_atom4.view()), + _num_improperw(atom->k_num_improper.view()), + _improper_typew(atom->k_improper_type.view()), + _improper_atom1w(atom->k_improper_atom1.view()), + _improper_atom2w(atom->k_improper_atom2.view()), + _improper_atom3w(atom->k_improper_atom3.view()), + _improper_atom4w(atom->k_improper_atom4.view()), + _sendlist(sendlist.template view()), + _copylist(copylist.template view()) { const int maxsendlist = (buf.template view().extent(0)* - buf.template view().extent(1))/elements; - buffer_view(_buf,buf,maxsendlist,elements); + buf.template view().extent(1))/_size_exchange; + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION void operator() (const int &mysend) const { int k; const int i = _sendlist(mysend); - _buf(mysend,0) = elements; + _buf(mysend,0) = _size_exchange; int m = 1; _buf(mysend,m++) = _x(i,0); _buf(mysend,m++) = _x(i,1); @@ -908,32 +936,40 @@ struct AtomVecMolecularKokkos_PackExchangeFunctor { int AtomVecMolecularKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space,int dim,X_FLOAT lo, - X_FLOAT hi ) + ExecutionSpace space) { - const int elements = 19+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom+ + // 3 comp of x, 3 comp of v, 1 tag, 1 type, 1 mask, 1 image, 1 molecule, 3 nspecial, + // maxspecial special, 1 num_bond, bond_per_atom bond_type, bond_per_atom bond_atom, + // 1 num_angle, angle_per_atom angle_type, angle_per_atom angle_atom1, angle_atom2, + // and angle_atom3 + // 1 num_dihedral, dihedral_per_atom dihedral_type, 4*dihedral_per_atom + // 1 num_improper, 5*improper_per_atom + // 1 to store buffer length + + size_exchange = 19+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom+ 5*atom->dihedral_per_atom + 5*atom->improper_per_atom; + if (nsend > (int) (k_buf.view().extent(0)* - k_buf.view().extent(1))/elements) { - int newsize = nsend*elements/k_buf.view().extent(1)+1; + k_buf.view().extent(1))/size_exchange) { + int newsize = nsend*size_exchange/k_buf.view().extent(1)+1; k_buf.resize(newsize,k_buf.view().extent(1)); } if (space == Host) { AtomVecMolecularKokkos_PackExchangeFunctor - f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); - return nsend*elements; + return nsend*size_exchange; } else { AtomVecMolecularKokkos_PackExchangeFunctor - f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); - return nsend*elements; + return nsend*size_exchange; } } /* ---------------------------------------------------------------------- */ -template +template struct AtomVecMolecularKokkos_UnpackExchangeFunctor { typedef DeviceType device_type; typedef ArrayTypes AT; @@ -963,59 +999,61 @@ struct AtomVecMolecularKokkos_UnpackExchangeFunctor { typename AT::t_xfloat_2d_um _buf; typename AT::t_int_1d _nlocal; + typename AT::t_int_1d _indices; int _dim; X_FLOAT _lo,_hi; - size_t elements; + int _size_exchange; AtomVecMolecularKokkos_UnpackExchangeFunctor( - const AtomKokkos* atom, - const typename AT::tdual_xfloat_2d buf, - typename AT::tdual_int_1d nlocal, - int dim, X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _molecule(atom->k_molecule.view()), - _nspecial(atom->k_nspecial.view()), - _special(atom->k_special.view()), - _num_bond(atom->k_num_bond.view()), - _bond_type(atom->k_bond_type.view()), - _bond_atom(atom->k_bond_atom.view()), - _num_angle(atom->k_num_angle.view()), - _angle_type(atom->k_angle_type.view()), - _angle_atom1(atom->k_angle_atom1.view()), - _angle_atom2(atom->k_angle_atom2.view()), - _angle_atom3(atom->k_angle_atom3.view()), - _num_dihedral(atom->k_num_dihedral.view()), - _dihedral_type(atom->k_dihedral_type.view()), - _dihedral_atom1(atom->k_dihedral_atom1.view()), - _dihedral_atom2(atom->k_dihedral_atom2.view()), - _dihedral_atom3(atom->k_dihedral_atom3.view()), - _dihedral_atom4(atom->k_dihedral_atom4.view()), - _num_improper(atom->k_num_improper.view()), - _improper_type(atom->k_improper_type.view()), - _improper_atom1(atom->k_improper_atom1.view()), - _improper_atom2(atom->k_improper_atom2.view()), - _improper_atom3(atom->k_improper_atom3.view()), - _improper_atom4(atom->k_improper_atom4.view()), - _nlocal(nlocal.template view()),_dim(dim), - _lo(lo),_hi(hi) { - - elements = 19+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom+ - 5*atom->dihedral_per_atom + 5*atom->improper_per_atom; - const int maxsendlist = (buf.template view().extent(0)* - buf.template view().extent(1))/elements; - buffer_view(_buf,buf,maxsendlist,elements); + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d nlocal, + typename AT::tdual_int_1d indices, + int dim, X_FLOAT lo, X_FLOAT hi): + _size_exchange(atom->avecKK->size_exchange), + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _molecule(atom->k_molecule.view()), + _nspecial(atom->k_nspecial.view()), + _special(atom->k_special.view()), + _num_bond(atom->k_num_bond.view()), + _bond_type(atom->k_bond_type.view()), + _bond_atom(atom->k_bond_atom.view()), + _num_angle(atom->k_num_angle.view()), + _angle_type(atom->k_angle_type.view()), + _angle_atom1(atom->k_angle_atom1.view()), + _angle_atom2(atom->k_angle_atom2.view()), + _angle_atom3(atom->k_angle_atom3.view()), + _num_dihedral(atom->k_num_dihedral.view()), + _dihedral_type(atom->k_dihedral_type.view()), + _dihedral_atom1(atom->k_dihedral_atom1.view()), + _dihedral_atom2(atom->k_dihedral_atom2.view()), + _dihedral_atom3(atom->k_dihedral_atom3.view()), + _dihedral_atom4(atom->k_dihedral_atom4.view()), + _num_improper(atom->k_num_improper.view()), + _improper_type(atom->k_improper_type.view()), + _improper_atom1(atom->k_improper_atom1.view()), + _improper_atom2(atom->k_improper_atom2.view()), + _improper_atom3(atom->k_improper_atom3.view()), + _improper_atom4(atom->k_improper_atom4.view()), + _indices(indices.template view()), + _nlocal(nlocal.template view()),_dim(dim), + _lo(lo),_hi(hi) { + const int maxsendlist = (buf.template view().extent(0)* + buf.template view().extent(1))/_size_exchange; + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION void operator() (const int &myrecv) const { X_FLOAT x = _buf(myrecv,_dim+1); + int i = -1; if (x >= _lo && x < _hi) { - int i = Kokkos::atomic_fetch_add(&_nlocal(0),1); + i = Kokkos::atomic_fetch_add(&_nlocal(0),1); int m = 1; _x(i,0) = _buf(myrecv,m++); _x(i,1) = _buf(myrecv,m++); @@ -1064,37 +1102,53 @@ struct AtomVecMolecularKokkos_UnpackExchangeFunctor { for (k = 0; k < _nspecial(i,2); k++) _special(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i; } + if (OUTPUT_INDICES) + _indices(myrecv) = i; } }; /* ---------------------------------------------------------------------- */ - -int AtomVecMolecularKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv, - int nlocal,int dim,X_FLOAT lo,X_FLOAT hi, - ExecutionSpace space) { - const size_t elements = 19+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom+ - 5*atom->dihedral_per_atom + 5*atom->improper_per_atom; - - while (nlocal + nrecv/elements >= nmax) grow(0); +int AtomVecMolecularKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, + int dim, X_FLOAT lo, X_FLOAT hi, ExecutionSpace space, + DAT::tdual_int_1d &k_indices) +{ + while (nlocal + nrecv/size_exchange >= nmax) grow(0); if (space == Host) { - k_count.h_view(0) = nlocal; - AtomVecMolecularKokkos_UnpackExchangeFunctor - f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/elements,f); - return k_count.h_view(0); + if (k_indices.h_view.data()) { + k_count.h_view(0) = nlocal; + AtomVecMolecularKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + } else { + k_count.h_view(0) = nlocal; + AtomVecMolecularKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + } } else { - k_count.h_view(0) = nlocal; - k_count.modify(); - k_count.sync(); - AtomVecMolecularKokkos_UnpackExchangeFunctor - f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/elements,f); - k_count.modify(); - k_count.sync(); - - return k_count.h_view(0); + if (k_indices.h_view.data()) { + k_count.h_view(0) = nlocal; + k_count.modify(); + k_count.sync(); + AtomVecMolecularKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + k_count.modify(); + k_count.sync(); + } else { + k_count.h_view(0) = nlocal; + k_count.modify(); + k_count.sync(); + AtomVecMolecularKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + k_count.modify(); + k_count.sync(); + } } + + return k_count.h_view(0); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h index 6c011823fe..eb976e9073 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.h +++ b/src/KOKKOS/atom_vec_molecular_kokkos.h @@ -34,6 +34,7 @@ class AtomVecMolecularKokkos : public AtomVecKokkos, public AtomVecMolecular { void grow(int) override; void grow_pointers() override; + void sort_kokkos(Kokkos::BinSort &Sorter) override; int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, const int & iswap, const DAT::tdual_xfloat_2d &buf, @@ -52,11 +53,11 @@ class AtomVecMolecularKokkos : public AtomVecKokkos, public AtomVecMolecular { int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi) override; + ExecutionSpace space) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space) override; + ExecutionSpace space, + DAT::tdual_int_1d &k_indices) override; void sync(ExecutionSpace space, unsigned int mask) override; void modified(ExecutionSpace space, unsigned int mask) override; diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp index b197e7c831..a9b64fc835 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp +++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp @@ -37,6 +37,7 @@ AtomVecSphereKokkos::AtomVecSphereKokkos(LAMMPS *lmp) : AtomVec(lmp), AtomVecKokkos(lmp), AtomVecSphere(lmp) { no_border_vel_flag = 0; + unpack_exchange_indices_flag = 1; } /* ---------------------------------------------------------------------- @@ -122,6 +123,27 @@ void AtomVecSphereKokkos::grow_pointers() h_torque = atomKK->k_torque.h_view; } +/* ---------------------------------------------------------------------- + sort atom arrays on device +------------------------------------------------------------------------- */ + +void AtomVecSphereKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + atomKK->sync(Device, ALL_MASK & ~F_MASK & ~TORQUE_MASK); + + Sorter.sort(LMPDeviceType(), d_tag); + Sorter.sort(LMPDeviceType(), d_type); + Sorter.sort(LMPDeviceType(), d_mask); + Sorter.sort(LMPDeviceType(), d_image); + Sorter.sort(LMPDeviceType(), d_x); + Sorter.sort(LMPDeviceType(), d_v); + Sorter.sort(LMPDeviceType(), d_radius); + Sorter.sort(LMPDeviceType(), d_rmass); + Sorter.sort(LMPDeviceType(), d_omega); + + atomKK->modified(Device, ALL_MASK & ~F_MASK & ~TORQUE_MASK); +} + /* ---------------------------------------------------------------------- */ template @@ -1420,14 +1442,14 @@ struct AtomVecSphereKokkos_PackExchangeFunctor { typename AT::t_xfloat_2d_um _buf; typename AT::t_int_1d_const _sendlist; typename AT::t_int_1d_const _copylist; - int _nlocal,_dim; - X_FLOAT _lo,_hi; + int _size_exchange; AtomVecSphereKokkos_PackExchangeFunctor( const AtomKokkos* atom, const typename AT::tdual_xfloat_2d buf, typename AT::tdual_int_1d sendlist, - typename AT::tdual_int_1d copylist,int nlocal, int dim,X_FLOAT lo, X_FLOAT hi): + typename AT::tdual_int_1d copylist): + _size_exchange(atom->avecKK->size_exchange), _x(atom->k_x.view()), _v(atom->k_v.view()), _tag(atom->k_tag.view()), @@ -1447,20 +1469,16 @@ struct AtomVecSphereKokkos_PackExchangeFunctor { _rmassw(atom->k_rmass.view()), _omegaw(atom->k_omega.view()), _sendlist(sendlist.template view()), - _copylist(copylist.template view()), - _nlocal(nlocal),_dim(dim), - _lo(lo),_hi(hi) - { - const size_t elements = 16; - const int maxsend = (buf.template view().extent(0)*buf.template view().extent(1))/elements; + _copylist(copylist.template view()) { + const int maxsend = (buf.template view().extent(0)*buf.template view().extent(1))/_size_exchange; - _buf = typename AT::t_xfloat_2d_um(buf.template view().data(),maxsend,elements); + _buf = typename AT::t_xfloat_2d_um(buf.template view().data(),maxsend,_size_exchange); } KOKKOS_INLINE_FUNCTION void operator() (const int &mysend) const { const int i = _sendlist(mysend); - _buf(mysend,0) = 16; + _buf(mysend,0) = _size_exchange; _buf(mysend,1) = _x(i,0); _buf(mysend,2) = _x(i,1); _buf(mysend,3) = _x(i,2); @@ -1505,9 +1523,11 @@ int AtomVecSphereKokkos::pack_exchange_kokkos( DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space,int dim,X_FLOAT lo,X_FLOAT hi) + ExecutionSpace space) { - if (nsend > (int) (k_buf.view().extent(0)*k_buf.view().extent(1))/16) { + size_exchange = 16; + + if (nsend > (int) (k_buf.view().extent(0)*k_buf.view().extent(1))/size_exchange) { int newsize = nsend*17/k_buf.view().extent(1)+1; k_buf.resize(newsize,k_buf.view().extent(1)); } @@ -1516,18 +1536,18 @@ int AtomVecSphereKokkos::pack_exchange_kokkos( OMEGA_MASK); if (space == Host) { - AtomVecSphereKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + AtomVecSphereKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); } else { - AtomVecSphereKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + AtomVecSphereKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); } - return nsend*16; + return nsend*size_exchange; } /* ---------------------------------------------------------------------- */ -template +template struct AtomVecSphereKokkos_UnpackExchangeFunctor { typedef DeviceType device_type; typedef ArrayTypes AT; @@ -1542,37 +1562,44 @@ struct AtomVecSphereKokkos_UnpackExchangeFunctor { typename AT::t_v_array _omega; typename AT::t_xfloat_2d_um _buf; typename AT::t_int_1d _nlocal; + typename AT::t_int_1d _indices; int _dim; X_FLOAT _lo,_hi; + int _size_exchange; AtomVecSphereKokkos_UnpackExchangeFunctor( const AtomKokkos* atom, const typename AT::tdual_xfloat_2d buf, typename AT::tdual_int_1d nlocal, + typename AT::tdual_int_1d indices, int dim, X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _radius(atom->k_radius.view()), - _rmass(atom->k_rmass.view()), - _omega(atom->k_omega.view()), - _nlocal(nlocal.template view()),_dim(dim), - _lo(lo),_hi(hi) + _size_exchange(atom->avecKK->size_exchange), + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _radius(atom->k_radius.view()), + _rmass(atom->k_rmass.view()), + _omega(atom->k_omega.view()), + _nlocal(nlocal.template view()), + _indices(indices.template view()), + _dim(dim), + _lo(lo),_hi(hi) { - const size_t elements = 16; - const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/elements; + const size_t size_exchange = 16; + const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/size_exchange; - buffer_view(_buf,buf,maxsendlist,elements); + buffer_view(_buf,buf,maxsendlist,size_exchange); } KOKKOS_INLINE_FUNCTION void operator() (const int &myrecv) const { X_FLOAT x = _buf(myrecv,_dim+1); + int i = -1; if (x >= _lo && x < _hi) { - int i = Kokkos::atomic_fetch_add(&_nlocal(0),1); + i = Kokkos::atomic_fetch_add(&_nlocal(0),1); _x(i,0) = _buf(myrecv,1); _x(i,1) = _buf(myrecv,2); _x(i,2) = _buf(myrecv,3); @@ -1589,24 +1616,39 @@ struct AtomVecSphereKokkos_UnpackExchangeFunctor { _omega(i,1) = _buf(myrecv,14); _omega(i,2) = _buf(myrecv,15); } + if (OUTPUT_INDICES) + _indices(myrecv) = i; } }; /* ---------------------------------------------------------------------- */ -int AtomVecSphereKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,ExecutionSpace space) { - while (nlocal + nrecv/16 >= nmax) grow(0); +int AtomVecSphereKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, + int dim, X_FLOAT lo, X_FLOAT hi, ExecutionSpace space, + DAT::tdual_int_1d &k_indices) +{ + while (nlocal + nrecv/size_exchange >= nmax) grow(0); if (space == Host) { k_count.h_view(0) = nlocal; - AtomVecSphereKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/16,f); + if (k_indices.h_view.data()) { + AtomVecSphereKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + } else { + AtomVecSphereKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + } } else { k_count.h_view(0) = nlocal; k_count.modify(); k_count.sync(); - AtomVecSphereKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/16,f); + if (k_indices.h_view.data()) { + AtomVecSphereKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + } else { + AtomVecSphereKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,k_indices,dim,lo,hi); + Kokkos::parallel_for(nrecv/size_exchange,f); + } k_count.modify(); k_count.sync(); } diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.h b/src/KOKKOS/atom_vec_sphere_kokkos.h index 0783fd874e..34529320d9 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.h +++ b/src/KOKKOS/atom_vec_sphere_kokkos.h @@ -35,6 +35,7 @@ class AtomVecSphereKokkos : public AtomVecKokkos, public AtomVecSphere { void grow(int) override; void grow_pointers() override; + void sort_kokkos(Kokkos::BinSort &Sorter) override; int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, const int & iswap, @@ -66,11 +67,10 @@ class AtomVecSphereKokkos : public AtomVecKokkos, public AtomVecSphere { int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi) override; + ExecutionSpace space) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space) override; + ExecutionSpace space, DAT::tdual_int_1d &k_indices) override; void sync(ExecutionSpace space, unsigned int mask) override; void modified(ExecutionSpace space, unsigned int mask) override; diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp index 655f2ec8c1..f5b8697352 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.cpp +++ b/src/KOKKOS/atom_vec_spin_kokkos.cpp @@ -1,6 +1,5 @@ // clang-format off /* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories LAMMPS development team: developers@lammps.org @@ -11,7 +10,6 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ @@ -131,6 +129,25 @@ void AtomVecSpinKokkos::grow_pointers() h_fm_long = atomKK->k_fm_long.h_view; } +/* ---------------------------------------------------------------------- + sort atom arrays on device +------------------------------------------------------------------------- */ + +void AtomVecSpinKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + atomKK->sync(Device, TAG_MASK|TYPE_MASK|MASK_MASK|IMAGE_MASK|X_MASK|V_MASK|SP_MASK); + + Sorter.sort(LMPDeviceType(), d_tag); + Sorter.sort(LMPDeviceType(), d_type); + Sorter.sort(LMPDeviceType(), d_mask); + Sorter.sort(LMPDeviceType(), d_image); + Sorter.sort(LMPDeviceType(), d_x); + Sorter.sort(LMPDeviceType(), d_v); + Sorter.sort(LMPDeviceType(), d_sp); + + atomKK->modified(Device, TAG_MASK|TYPE_MASK|MASK_MASK|IMAGE_MASK|X_MASK|V_MASK|SP_MASK); +} + /* ---------------------------------------------------------------------- */ template @@ -386,15 +403,14 @@ struct AtomVecSpinKokkos_PackExchangeFunctor { typename AT::t_xfloat_2d_um _buf; typename AT::t_int_1d_const _sendlist; typename AT::t_int_1d_const _copylist; - int _nlocal,_dim; - X_FLOAT _lo,_hi; + int _size_exchange; AtomVecSpinKokkos_PackExchangeFunctor( const AtomKokkos* atom, const typename AT::tdual_xfloat_2d buf, typename AT::tdual_int_1d sendlist, - typename AT::tdual_int_1d copylist,int nlocal, int dim, - X_FLOAT lo, X_FLOAT hi): + typename AT::tdual_int_1d copylist): + _size_exchange(atom->avecKK->size_exchange), _x(atom->k_x.view()), _v(atom->k_v.view()), _tag(atom->k_tag.view()), @@ -410,20 +426,16 @@ struct AtomVecSpinKokkos_PackExchangeFunctor { _imagew(atom->k_image.view()), _spw(atom->k_sp.view()), _sendlist(sendlist.template view()), - _copylist(copylist.template view()), - _nlocal(nlocal),_dim(dim), - _lo(lo),_hi(hi){ - const size_t elements = 15; + _copylist(copylist.template view()) { const int maxsendlist = (buf.template view().extent(0)* - buf.template view().extent(1))/elements; - - buffer_view(_buf,buf,maxsendlist,elements); + buf.template view().extent(1))/_size_exchange; + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION void operator() (const int &mysend) const { const int i = _sendlist(mysend); - _buf(mysend,0) = 15; + _buf(mysend,0) = _size_exchange; _buf(mysend,1) = _x(i,0); _buf(mysend,2) = _x(i,1); _buf(mysend,3) = _x(i,2); @@ -440,7 +452,7 @@ struct AtomVecSpinKokkos_PackExchangeFunctor { _buf(mysend,14) = _sp(i,3); const int j = _copylist(mysend); - if(j>-1) { + if (j>-1) { _xw(i,0) = _x(j,0); _xw(i,1) = _x(j,1); _xw(i,2) = _x(j,2); @@ -464,23 +476,24 @@ struct AtomVecSpinKokkos_PackExchangeFunctor { int AtomVecSpinKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space,int dim, - X_FLOAT lo,X_FLOAT hi ) + ExecutionSpace space) { - if(nsend > (int) (k_buf.view().extent(0)*k_buf.view().extent(1))/15) { - int newsize = nsend*15/k_buf.view().extent(1)+1; + size_exchange = 15; + + if (nsend > (int) (k_buf.view().extent(0)*k_buf.view().extent(1))/size_exchange) { + int newsize = nsend*size_exchange/k_buf.view().extent(1)+1; k_buf.resize(newsize,k_buf.view().extent(1)); } - if(space == Host) { + if (space == Host) { AtomVecSpinKokkos_PackExchangeFunctor - f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); - return nsend*15; + return nsend*size_exchange; } else { AtomVecSpinKokkos_PackExchangeFunctor - f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + f(atomKK,k_buf,k_sendlist,k_copylist); Kokkos::parallel_for(nsend,f); - return nsend*15; + return nsend*size_exchange; } } @@ -501,25 +514,26 @@ struct AtomVecSpinKokkos_UnpackExchangeFunctor { typename AT::t_int_1d _nlocal; int _dim; X_FLOAT _lo,_hi; + int _size_exchange; AtomVecSpinKokkos_UnpackExchangeFunctor( const AtomKokkos* atom, const typename AT::tdual_xfloat_2d buf, typename AT::tdual_int_1d nlocal, int dim, X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _sp(atom->k_sp.view()), - _nlocal(nlocal.template view()),_dim(dim), - _lo(lo),_hi(hi){ - const size_t elements = 15; - const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/elements; + _size_exchange(atom->avecKK->size_exchange), + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _sp(atom->k_sp.view()), + _nlocal(nlocal.template view()),_dim(dim), + _lo(lo),_hi(hi) { + const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/_size_exchange; - buffer_view(_buf,buf,maxsendlist,elements); + buffer_view(_buf,buf,maxsendlist,_size_exchange); } KOKKOS_INLINE_FUNCTION @@ -547,15 +561,16 @@ struct AtomVecSpinKokkos_UnpackExchangeFunctor { /* ---------------------------------------------------------------------- */ -int AtomVecSpinKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv, - int nlocal,int dim,X_FLOAT lo,X_FLOAT hi, - ExecutionSpace space) { - while (nlocal + nrecv/15 >= nmax) grow(0); +int AtomVecSpinKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, + int dim, X_FLOAT lo, X_FLOAT hi, ExecutionSpace space, + DAT::tdual_int_1d &k_indices) +{ + while (nlocal + nrecv/size_exchange >= nmax) grow(0); if(space == Host) { k_count.h_view(0) = nlocal; AtomVecSpinKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/15,f); + Kokkos::parallel_for(nrecv/size_exchange,f); return k_count.h_view(0); } else { k_count.h_view(0) = nlocal; @@ -563,7 +578,7 @@ int AtomVecSpinKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nr k_count.sync(); AtomVecSpinKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/15,f); + Kokkos::parallel_for(nrecv/size_exchange,f); k_count.modify(); k_count.sync(); diff --git a/src/KOKKOS/atom_vec_spin_kokkos.h b/src/KOKKOS/atom_vec_spin_kokkos.h index 68834d4ef2..d14d01fb62 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.h +++ b/src/KOKKOS/atom_vec_spin_kokkos.h @@ -34,7 +34,7 @@ class AtomVecSpinKokkos : public AtomVecKokkos, public AtomVecSpin { AtomVecSpinKokkos(class LAMMPS *); void grow(int) override; void grow_pointers() override; - // input lists to be checked + void sort_kokkos(Kokkos::BinSort &Sorter) override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, int pbc_flag, int *pbc, ExecutionSpace space) override; @@ -44,11 +44,11 @@ class AtomVecSpinKokkos : public AtomVecKokkos, public AtomVecSpin { int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, - ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi) override; + ExecutionSpace space) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space) override; + ExecutionSpace space, + DAT::tdual_int_1d &k_indices) override; void sync(ExecutionSpace space, unsigned int mask) override; void modified(ExecutionSpace space, unsigned int mask) override; diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index a619a7f603..3687216bf9 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -32,6 +32,8 @@ #include "output.h" #include "pair.h" +#include + using namespace LAMMPS_NS; #define BUFFACTOR 1.5 @@ -59,11 +61,9 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp) memory->destroy(buf_recv); buf_recv = nullptr; - k_exchange_lists = DAT::tdual_int_2d("comm:k_exchange_lists",2,100); - k_exchange_sendlist = Kokkos::subview(k_exchange_lists,0,Kokkos::ALL); - k_exchange_copylist = Kokkos::subview(k_exchange_lists,1,Kokkos::ALL); + k_exchange_sendlist = DAT::tdual_int_1d("comm:k_exchange_sendlist",100); + k_exchange_copylist = DAT::tdual_int_1d("comm:k_exchange_copylist",100); k_count = DAT::tdual_int_scalar("comm:k_count"); - k_sendflag = DAT::tdual_int_1d("comm:k_sendflag",100); memory->destroy(maxsendlist); maxsendlist = nullptr; @@ -80,7 +80,6 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp) max_buf_fix = 0; k_buf_send_fix = DAT::tdual_xfloat_1d("comm:k_buf_send_fix",1); k_buf_recv_fix = DAT::tdual_xfloat_1d("comm:k_recv_send_fix",1); - } /* ---------------------------------------------------------------------- */ @@ -146,8 +145,6 @@ void CommKokkos::init() if (!comm_f_only) // not all Kokkos atom_vec styles have reverse pack/unpack routines yet reverse_comm_classic = true; - atomKK->avecKK = dynamic_cast(atom->avec); - if (ghost_velocity && atomKK->avecKK->no_comm_vel_flag) // not all Kokkos atom_vec styles have comm vel pack/unpack routines yet forward_comm_classic = true; } @@ -644,17 +641,37 @@ void CommKokkos::reverse_comm(Dump *dump) void CommKokkos::exchange() { - if (atom->nextra_grow + atom->nextra_border) { - if (!exchange_comm_classic) { - static int print = 1; - if (print && comm->me==0) { - error->warning(FLERR,"Fixes cannot yet send exchange data in Kokkos communication, " - "switching to classic exchange/border communication"); + if (!exchange_comm_classic) { + if (atom->nextra_grow) { + + // check if all fixes with atom-based arrays support exchange on device + + int flag = 1; + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) { + auto fix_iextra = modify->fix[atom->extra_grow[iextra]]; + if (!fix_iextra->exchange_comm_device) { + flag = 0; + break; + } + } + + if (!atomKK->avecKK->unpack_exchange_indices_flag || !flag) { + if (!atomKK->avecKK->unpack_exchange_indices_flag) { + if (comm->me == 0) { + error->warning(FLERR,"Atom style not compatible with fix sending data in Kokkos communication, " + "switching to classic exchange/border communication"); + } + } else if (!flag) { + if (comm->me == 0) { + error->warning(FLERR,"Fix with atom-based arrays not compatible with sending data in Kokkos communication, " + "switching to classic exchange/border communication"); + } + } + exchange_comm_classic = true; } - print = 0; - exchange_comm_classic = true; } } + if (!exchange_comm_classic) { if (exchange_comm_on_host) exchange_device(); else exchange_device(); @@ -678,32 +695,27 @@ struct BuildExchangeListFunctor { int _nlocal,_dim; typename AT::t_int_scalar _nsend; typename AT::t_int_1d _sendlist; - typename AT::t_int_1d _sendflag; BuildExchangeListFunctor( const typename AT::tdual_x_array x, const typename AT::tdual_int_1d sendlist, typename AT::tdual_int_scalar nsend, - typename AT::tdual_int_1d sendflag,int nlocal, int dim, - X_FLOAT lo, X_FLOAT hi): + int nlocal, int dim, + X_FLOAT lo, X_FLOAT hi): _lo(lo),_hi(hi), _x(x.template view()), _nlocal(nlocal),_dim(dim), _nsend(nsend.template view()), - _sendlist(sendlist.template view()), - _sendflag(sendflag.template view()) { } + _sendlist(sendlist.template view()) { } KOKKOS_INLINE_FUNCTION void operator() (int i) const { if (_x(i,_dim) < _lo || _x(i,_dim) >= _hi) { const int mysend = Kokkos::atomic_fetch_add(&_nsend(),1); - if (mysend < (int)_sendlist.extent(0)) { + if (mysend < (int)_sendlist.extent(0)) _sendlist(mysend) = i; - _sendflag(i) = 1; - } - } else - _sendflag(i) = 0; + } } }; @@ -712,10 +724,9 @@ struct BuildExchangeListFunctor { template void CommKokkos::exchange_device() { - int i,nsend,nrecv,nrecv1,nrecv2,nlocal; - double lo,hi; - double **x; + int nsend,nrecv,nrecv1,nrecv2,nlocal; double *sublo,*subhi; + double lo,hi; MPI_Request request; // clear global->local map for owned and ghost atoms @@ -745,91 +756,90 @@ void CommKokkos::exchange_device() // loop over dimensions for (int dim = 0; dim < 3; dim++) { - // fill buffer with atoms leaving my box, using < and >= - // when atom is deleted, fill it in with last atom - - x = atom->x; lo = sublo[dim]; hi = subhi[dim]; nlocal = atom->nlocal; - i = nsend = 0; + nsend = 0; - if (true) { - if ((int)k_sendflag.h_view.extent(0) < nlocal) k_sendflag.resize(nlocal); - k_sendflag.sync(); - k_count.h_view() = k_exchange_sendlist.h_view.extent(0); - while (k_count.h_view() >= (int)k_exchange_sendlist.h_view.extent(0)) { - k_count.h_view() = 0; - k_count.modify(); - k_count.sync(); + // fill buffer with atoms leaving my box, using < and >= - BuildExchangeListFunctor - f(atomKK->k_x,k_exchange_sendlist,k_count,k_sendflag, - nlocal,dim,lo,hi); - Kokkos::parallel_for(nlocal,f); - k_exchange_sendlist.modify(); - k_sendflag.modify(); - k_count.modify(); + k_count.h_view() = k_exchange_sendlist.h_view.extent(0); + while (k_count.h_view() >= (int)k_exchange_sendlist.h_view.extent(0)) { + k_count.h_view() = 0; + k_count.modify(); + k_count.sync(); - k_count.sync(); - if (k_count.h_view() >= (int)k_exchange_sendlist.h_view.extent(0)) { - k_exchange_lists.resize(2,k_count.h_view()*1.1); - k_exchange_sendlist = Kokkos::subview(k_exchange_lists,0,Kokkos::ALL); - k_exchange_copylist = Kokkos::subview(k_exchange_lists,1,Kokkos::ALL); - k_count.h_view()=k_exchange_sendlist.h_view.extent(0); - } - } + BuildExchangeListFunctor + f(atomKK->k_x,k_exchange_sendlist,k_count, + nlocal,dim,lo,hi); + Kokkos::parallel_for(nlocal,f); + k_exchange_sendlist.modify(); + k_count.modify(); - k_exchange_lists.sync(); - k_sendflag.sync(); - - int sendpos = nlocal-1; - nlocal -= k_count.h_view(); - for (int i = 0; i < k_count.h_view(); i++) { - if (k_exchange_sendlist.h_view(i)(); - k_exchange_copylist.sync(); - nsend = k_count.h_view(); - if (nsend > maxsend) grow_send_kokkos(nsend,1); - nsend = - atomKK->avecKK->pack_exchange_kokkos(k_count.h_view(),k_buf_send, - k_exchange_sendlist,k_exchange_copylist, - ExecutionSpaceFromDevice::space, - dim,lo,hi); - DeviceType().fence(); - } else { - while (i < nlocal) { - if (x[i][dim] < lo || x[i][dim] >= hi) { - if (nsend > maxsend) grow_send_kokkos(nsend,1); - nsend += atomKK->avecKK->pack_exchange(i,&buf_send[nsend]); - atomKK->avecKK->copy(nlocal-1,i,1); - nlocal--; - } else i++; + k_count.sync(); + int count = k_count.h_view(); + if (count >= (int)k_exchange_sendlist.h_view.extent(0)) { + MemKK::realloc_kokkos(k_exchange_sendlist,"comm:k_exchange_sendlist",count*1.1); + MemKK::realloc_kokkos(k_exchange_copylist,"comm:k_exchange_copylist",count*1.1); + k_count.h_view() = k_exchange_sendlist.h_view.extent(0); } } + int count = k_count.h_view(); + + // sort exchange_sendlist + + auto d_exchange_sendlist = k_exchange_sendlist.view(); + using KeyViewType = decltype(d_exchange_sendlist); + using BinOp = Kokkos::BinOp1D; + + BinOp binner(count, 0, nlocal); + Kokkos::BinSort Sorter(d_exchange_sendlist, 0, count, binner, true); + Sorter.create_permute_vector(DeviceType()); + Sorter.sort(DeviceType(), d_exchange_sendlist, 0, count); + + k_exchange_sendlist.sync(); + + // when atom is deleted, fill it in with last atom + + int sendpos = count-1; + int icopy = nlocal-1; + nlocal -= count; + for (int recvpos = 0; recvpos < count; recvpos++) { + int irecv = k_exchange_sendlist.h_view(recvpos); + if (irecv < nlocal) { + if (icopy == k_exchange_sendlist.h_view(sendpos)) icopy--; + while (sendpos > 0 && icopy <= k_exchange_sendlist.h_view(sendpos-1)) { + sendpos--; + icopy = k_exchange_sendlist.h_view(sendpos) - 1; + } + k_exchange_copylist.h_view(recvpos) = icopy; + icopy--; + } else + k_exchange_copylist.h_view(recvpos) = -1; + } + + k_exchange_copylist.modify(); + k_exchange_copylist.sync(); + nsend = count; + if (nsend > maxsend) grow_send_kokkos(nsend,0); + nsend = + atomKK->avecKK->pack_exchange_kokkos(count,k_buf_send, + k_exchange_sendlist,k_exchange_copylist, + ExecutionSpaceFromDevice::space); + DeviceType().fence(); atom->nlocal = nlocal; // send/recv atoms in both directions - // if 1 proc in dimension, no send/recv, set recv buf to send buf + // send size of message first so receiver can realloc buf_recv if needed + // if 1 proc in dimension, no send/recv + // set nrecv = 0 so buf_send atoms will be lost // if 2 procs in dimension, single send/recv // if more than 2 procs in dimension, send/recv to both neighbors - if (procgrid[dim] == 1) { - nrecv = nsend; - if (nrecv) { - atom->nlocal=atomKK->avecKK-> - unpack_exchange_kokkos(k_buf_send,nrecv,atom->nlocal,dim,lo,hi, - ExecutionSpaceFromDevice::space); - DeviceType().fence(); - } - } else { + const int data_size = atomKK->avecKK->size_exchange; + + if (procgrid[dim] == 1) nrecv = 0; + else { MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][0],0, &nrecv1,1,MPI_INT,procneigh[dim][1],0,world,MPI_STATUS_IGNORE); nrecv = nrecv1; @@ -857,16 +867,81 @@ void CommKokkos::exchange_device() } if (nrecv) { + + if (atom->nextra_grow) { + if (k_indices.extent(0) < nrecv/data_size) + MemoryKokkos::realloc_kokkos(k_indices,"comm:indices",nrecv/data_size); + } else if (k_indices.h_view.data()) + k_indices = DAT::tdual_int_1d(); + + atom->nlocal = atomKK->avecKK-> unpack_exchange_kokkos(k_buf_recv,nrecv,atom->nlocal,dim,lo,hi, - ExecutionSpaceFromDevice::space); + ExecutionSpaceFromDevice::space,k_indices); + DeviceType().fence(); } } - // check incoming atoms to see if they are in my box - // if so, add to my list + if (atom->nextra_grow) { + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) { + auto fix_iextra = modify->fix[atom->extra_grow[iextra]]; + KokkosBase *kkbase = dynamic_cast(fix_iextra); + int nextrasend = 0; + nsend = count; + if (nsend) { + if (nsend*fix_iextra->maxexchange > maxsend) + grow_send_kokkos(nsend*fix_iextra->maxexchange,0); + nextrasend = kkbase->pack_exchange_kokkos( + count,k_buf_send,k_exchange_sendlist,k_exchange_copylist, + ExecutionSpaceFromDevice::space); + DeviceType().fence(); + } + int nextrarecv,nextrarecv1,nextrarecv2; + if (procgrid[dim] == 1) nextrarecv = 0; + else { + MPI_Sendrecv(&nextrasend,1,MPI_INT,procneigh[dim][0],0, + &nextrarecv1,1,MPI_INT,procneigh[dim][1],0, + world,MPI_STATUS_IGNORE); + + nextrarecv = nextrarecv1; + + if (procgrid[dim] > 2) { + MPI_Sendrecv(&nextrasend,1,MPI_INT,procneigh[dim][1],0, + &nextrarecv2,1,MPI_INT,procneigh[dim][0],0, + world,MPI_STATUS_IGNORE); + + nextrarecv += nextrarecv2; + } + + if (nextrarecv > maxrecv) grow_recv_kokkos(nextrarecv); + + MPI_Irecv(k_buf_recv.view().data(),nextrarecv1, + MPI_DOUBLE,procneigh[dim][1],0, + world,&request); + MPI_Send(k_buf_send.view().data(),nextrasend, + MPI_DOUBLE,procneigh[dim][0],0,world); + MPI_Wait(&request,MPI_STATUS_IGNORE); + + if (procgrid[dim] > 2) { + MPI_Irecv(k_buf_recv.view().data()+nextrarecv1, + nextrarecv2,MPI_DOUBLE,procneigh[dim][0],0, + world,&request); + MPI_Send(k_buf_send.view().data(),nextrasend, + MPI_DOUBLE,procneigh[dim][1],0,world); + MPI_Wait(&request,MPI_STATUS_IGNORE); + } + + if (nextrarecv) { + kkbase->unpack_exchange_kokkos( + k_buf_recv,k_indices,nrecv/data_size, + ExecutionSpaceFromDevice::space); + DeviceType().fence(); + } + } + } + } } atomKK->modified(ExecutionSpaceFromDevice::space,ALL_MASK); } @@ -892,15 +967,14 @@ void CommKokkos::exchange_device() void CommKokkos::borders() { if (!exchange_comm_classic) { - static int print = 1; - if (mode != Comm::SINGLE || bordergroup || + if (atom->nextra_border || mode != Comm::SINGLE || bordergroup || (ghost_velocity && atomKK->avecKK->no_border_vel_flag)) { - if (print && comm->me==0) { + + if (comm->me == 0) { error->warning(FLERR,"Required border comm not yet implemented in Kokkos communication, " "switching to classic exchange/border communication"); } - print = 0; exchange_comm_classic = true; } } @@ -984,6 +1058,7 @@ void CommKokkos::borders_device() { ExecutionSpace exec_space = ExecutionSpaceFromDevice::space; atomKK->sync(exec_space,ALL_MASK); + k_sendlist.sync(); int team_size = 1; if (exec_space == Device) @@ -1296,8 +1371,9 @@ void CommKokkos::grow_recv(int n) void CommKokkos::grow_send_kokkos(int n, int flag, ExecutionSpace space) { + maxsend = static_cast (BUFFACTOR * n); - int maxsend_border = (maxsend+BUFEXTRA+5)/atomKK->avecKK->size_border + 2; + int maxsend_border = (maxsend+BUFEXTRA)/atomKK->avecKK->size_border; if (flag) { if (space == Device) k_buf_send.modify(); @@ -1310,16 +1386,13 @@ void CommKokkos::grow_send_kokkos(int n, int flag, ExecutionSpace space) else k_buf_send.resize(maxsend_border,atomKK->avecKK->size_border); buf_send = k_buf_send.view().data(); - } - else { + } else { if (ghost_velocity) - k_buf_send = DAT:: - tdual_xfloat_2d("comm:k_buf_send", - maxsend_border, + MemoryKokkos::realloc_kokkos(k_buf_send,"comm:k_buf_send",maxsend_border, atomKK->avecKK->size_border + atomKK->avecKK->size_velocity); else - k_buf_send = DAT:: - tdual_xfloat_2d("comm:k_buf_send",maxsend_border,atomKK->avecKK->size_border); + MemoryKokkos::realloc_kokkos(k_buf_send,"comm:k_buf_send",maxsend_border, + atomKK->avecKK->size_border); buf_send = k_buf_send.view().data(); } } @@ -1331,9 +1404,10 @@ void CommKokkos::grow_send_kokkos(int n, int flag, ExecutionSpace space) void CommKokkos::grow_recv_kokkos(int n, ExecutionSpace /*space*/) { maxrecv = static_cast (BUFFACTOR * n); - int maxrecv_border = (maxrecv+BUFEXTRA+5)/atomKK->avecKK->size_border + 2; - k_buf_recv = DAT:: - tdual_xfloat_2d("comm:k_buf_recv",maxrecv_border,atomKK->avecKK->size_border); + int maxrecv_border = (maxrecv+BUFEXTRA)/atomKK->avecKK->size_border; + + MemoryKokkos::realloc_kokkos(k_buf_recv,"comm:k_buf_recv",maxrecv_border, + atomKK->avecKK->size_border); buf_recv = k_buf_recv.view().data(); } diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h index f7cf06d191..e06810b939 100644 --- a/src/KOKKOS/comm_kokkos.h +++ b/src/KOKKOS/comm_kokkos.h @@ -68,11 +68,8 @@ class CommKokkos : public CommBrick { DAT::tdual_int_2d k_sendlist; DAT::tdual_int_scalar k_total_send; DAT::tdual_xfloat_2d k_buf_send,k_buf_recv; - DAT::tdual_int_2d k_exchange_lists; - DAT::tdual_int_1d k_exchange_sendlist,k_exchange_copylist,k_sendflag; + DAT::tdual_int_1d k_exchange_sendlist,k_exchange_copylist,k_indices; DAT::tdual_int_scalar k_count; - //double *buf_send; // send buffer for all comm - //double *buf_recv; // recv buffer for all comm DAT::tdual_int_2d k_swap; DAT::tdual_int_2d k_swap2; diff --git a/src/KOKKOS/comm_tiled_kokkos.cpp b/src/KOKKOS/comm_tiled_kokkos.cpp index 428b4c79d7..e3286a73f5 100644 --- a/src/KOKKOS/comm_tiled_kokkos.cpp +++ b/src/KOKKOS/comm_tiled_kokkos.cpp @@ -226,13 +226,3 @@ void CommTiledKokkos::forward_comm_array(int nsize, double **array) { CommTiled::forward_comm_array(nsize,array); } - -/* ---------------------------------------------------------------------- - exchange info provided with all 6 stencil neighbors - NOTE: this method is currently not used -------------------------------------------------------------------------- */ - -int CommTiledKokkos::exchange_variable(int n, double *inbuf, double *&outbuf) -{ - return CommTiled::exchange_variable(n,inbuf,outbuf); -} diff --git a/src/KOKKOS/comm_tiled_kokkos.h b/src/KOKKOS/comm_tiled_kokkos.h index 833dc38294..c80436b454 100644 --- a/src/KOKKOS/comm_tiled_kokkos.h +++ b/src/KOKKOS/comm_tiled_kokkos.h @@ -46,13 +46,7 @@ class CommTiledKokkos : public CommTiled { void reverse_comm(class Dump *) override; // reverse comm from a Dump void forward_comm_array(int, double **) override; // forward comm of array - int exchange_variable(int, double *, double *&) override; // exchange on neigh stencil - - private: - }; - } - #endif diff --git a/src/KOKKOS/compute_erotate_sphere_kokkos.cpp b/src/KOKKOS/compute_erotate_sphere_kokkos.cpp new file mode 100644 index 0000000000..9fc477b3a0 --- /dev/null +++ b/src/KOKKOS/compute_erotate_sphere_kokkos.cpp @@ -0,0 +1,91 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_erotate_sphere_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "error.h" +#include "force.h" +#include "update.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +template +ComputeERotateSphereKokkos::ComputeERotateSphereKokkos(LAMMPS *lmp, int narg, char **arg) : + ComputeERotateSphere(lmp, narg, arg) +{ + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + + datamask_read = OMEGA_MASK | RADIUS_MASK | MASK_MASK | RMASS_MASK; + datamask_modify = EMPTY_MASK; +} + +/* ---------------------------------------------------------------------- */ + +template +double ComputeERotateSphereKokkos::compute_scalar() +{ + atomKK->sync(execution_space,datamask_read); + + invoked_scalar = update->ntimestep; + + omega = atomKK->k_omega.view(); + radius = atomKK->k_radius.view(); + rmass = atomKK->k_rmass.view(); + mask = atomKK->k_mask.view(); + int nlocal = atom->nlocal; + + // sum rotational energy for each particle + // point particles will not contribute, due to radius = 0.0 + + double erotate = 0.0; + + { + // local variables for lambda capture + + auto l_omega = omega; + auto l_radius = radius; + auto l_rmass = rmass; + auto l_mask = mask; + auto l_groupbit = groupbit; + + Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal), LAMMPS_LAMBDA(int i, double &erotate) { + if (l_mask[i] & l_groupbit) { + auto omega0 = l_omega(i,0); + auto omega1 = l_omega(i,1); + auto omega2 = l_omega(i,2); + auto radius = l_radius(i); + erotate += + (omega0 * omega0 + omega1 * omega1 + omega2 * omega2) * + radius * radius * l_rmass[i]; + } + },erotate); + } + + MPI_Allreduce(&erotate, &scalar, 1, MPI_DOUBLE, MPI_SUM, world); + scalar *= pfactor; + return scalar; +} + +namespace LAMMPS_NS { +template class ComputeERotateSphereKokkos; +#ifdef LMP_KOKKOS_GPU +template class ComputeERotateSphereKokkos; +#endif +} diff --git a/src/KOKKOS/compute_erotate_sphere_kokkos.h b/src/KOKKOS/compute_erotate_sphere_kokkos.h new file mode 100644 index 0000000000..2a8feb1fa3 --- /dev/null +++ b/src/KOKKOS/compute_erotate_sphere_kokkos.h @@ -0,0 +1,50 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(erotate/sphere/kk,ComputeERotateSphereKokkos); +ComputeStyle(erotate/sphere/kk/device,ComputeERotateSphereKokkos); +ComputeStyle(erotate/sphere/kk/host,ComputeERotateSphereKokkos); +// clang-format on +#else + +// clang-format off +#ifndef LMP_COMPUTE_EROTATE_SPHERE_KOKKOS_H +#define LMP_COMPUTE_EROTATE_SPHERE_KOKKOS_H + +#include "compute_erotate_sphere.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +template +class ComputeERotateSphereKokkos : public ComputeERotateSphere { + public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + + ComputeERotateSphereKokkos(class LAMMPS *, int, char **); + double compute_scalar() override; + + private: + typename AT::t_v_array_randomread omega; + typename AT::t_float_1d_randomread radius; + typename AT::t_float_1d_randomread rmass; + typename AT::t_int_1d_randomread mask; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/KOKKOS/compute_temp_deform_kokkos.h b/src/KOKKOS/compute_temp_deform_kokkos.h index 17f0f6e0ab..2880314b55 100644 --- a/src/KOKKOS/compute_temp_deform_kokkos.h +++ b/src/KOKKOS/compute_temp_deform_kokkos.h @@ -58,16 +58,6 @@ class ComputeTempDeformKokkos: public ComputeTempDeform { t5 += rhs.t5; return *this; } - - KOKKOS_INLINE_FUNCTION - void operator+=(const volatile s_CTEMP &rhs) volatile { - t0 += rhs.t0; - t1 += rhs.t1; - t2 += rhs.t2; - t3 += rhs.t3; - t4 += rhs.t4; - t5 += rhs.t5; - } }; typedef s_CTEMP CTEMP; diff --git a/src/KOKKOS/compute_temp_kokkos.cpp b/src/KOKKOS/compute_temp_kokkos.cpp index 159be08554..ebdd6971e0 100644 --- a/src/KOKKOS/compute_temp_kokkos.cpp +++ b/src/KOKKOS/compute_temp_kokkos.cpp @@ -159,4 +159,3 @@ template class ComputeTempKokkos; template class ComputeTempKokkos; #endif } - diff --git a/src/KOKKOS/compute_temp_kokkos.h b/src/KOKKOS/compute_temp_kokkos.h index 0bc56f13ba..d23bff3de6 100644 --- a/src/KOKKOS/compute_temp_kokkos.h +++ b/src/KOKKOS/compute_temp_kokkos.h @@ -54,16 +54,6 @@ class ComputeTempKokkos : public ComputeTemp { t5 += rhs.t5; return *this; } - - KOKKOS_INLINE_FUNCTION - void operator+=(const volatile s_CTEMP &rhs) volatile { - t0 += rhs.t0; - t1 += rhs.t1; - t2 += rhs.t2; - t3 += rhs.t3; - t4 += rhs.t4; - t5 += rhs.t5; - } }; typedef s_CTEMP CTEMP; @@ -85,15 +75,14 @@ class ComputeTempKokkos : public ComputeTemp { void operator()(TagComputeTempVector, const int&, CTEMP&) const; protected: - typename ArrayTypes::t_v_array_randomread v; - typename ArrayTypes::t_float_1d_randomread rmass; - typename ArrayTypes::t_float_1d_randomread mass; - typename ArrayTypes::t_int_1d_randomread type; - typename ArrayTypes::t_int_1d_randomread mask; + typename AT::t_v_array_randomread v; + typename AT::t_float_1d_randomread rmass; + typename AT::t_float_1d_randomread mass; + typename AT::t_int_1d_randomread type; + typename AT::t_int_1d_randomread mask; }; } #endif #endif - diff --git a/src/KOKKOS/dihedral_charmm_kokkos.h b/src/KOKKOS/dihedral_charmm_kokkos.h index 96a9d2ffc1..dea251473b 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.h +++ b/src/KOKKOS/dihedral_charmm_kokkos.h @@ -63,25 +63,6 @@ struct s_EVM_FLOAT { vp[4] += rhs.vp[4]; vp[5] += rhs.vp[5]; } - - KOKKOS_INLINE_FUNCTION - void operator+=(const volatile s_EVM_FLOAT &rhs) volatile { - evdwl += rhs.evdwl; - ecoul += rhs.ecoul; - emol += rhs.emol; - v[0] += rhs.v[0]; - v[1] += rhs.v[1]; - v[2] += rhs.v[2]; - v[3] += rhs.v[3]; - v[4] += rhs.v[4]; - v[5] += rhs.v[5]; - vp[0] += rhs.vp[0]; - vp[1] += rhs.vp[1]; - vp[2] += rhs.vp[2]; - vp[3] += rhs.vp[3]; - vp[4] += rhs.vp[4]; - vp[5] += rhs.vp[5]; - } }; typedef struct s_EVM_FLOAT EVM_FLOAT; diff --git a/src/KOKKOS/domain_kokkos.cpp b/src/KOKKOS/domain_kokkos.cpp index 379aa20ec8..9478aa939d 100644 --- a/src/KOKKOS/domain_kokkos.cpp +++ b/src/KOKKOS/domain_kokkos.cpp @@ -67,17 +67,6 @@ public: dst.value[2][1] = MAX(dst.value[2][1],src.value[2][1]); } - KOKKOS_INLINE_FUNCTION - void join(volatile value_type &dst, - const volatile value_type &src) const { - dst.value[0][0] = MIN(dst.value[0][0],src.value[0][0]); - dst.value[0][1] = MAX(dst.value[0][1],src.value[0][1]); - dst.value[1][0] = MIN(dst.value[1][0],src.value[1][0]); - dst.value[1][1] = MAX(dst.value[1][1],src.value[1][1]); - dst.value[2][0] = MIN(dst.value[2][0],src.value[2][0]); - dst.value[2][1] = MAX(dst.value[2][1],src.value[2][1]); - } - KOKKOS_INLINE_FUNCTION void operator() (const int &i, value_type &dst) const { dst.value[0][0] = MIN(dst.value[0][0],x(i,0)); diff --git a/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp b/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp index 3a2447461e..1280a4d9a7 100644 --- a/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp +++ b/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp @@ -49,6 +49,7 @@ FixACKS2ReaxFFKokkos(LAMMPS *lmp, int narg, char **arg) : FixACKS2ReaxFF(lmp, narg, arg) { kokkosable = 1; + sort_device = 1; atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; @@ -1912,6 +1913,25 @@ void FixACKS2ReaxFFKokkos::copy_arrays(int i, int j, int delflag) k_s_hist_X.template modify(); } +/* ---------------------------------------------------------------------- + sort local atom-based arrays +------------------------------------------------------------------------- */ + +template +void FixACKS2ReaxFFKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + // always sort on the device + + k_s_hist.sync_device(); + k_s_hist_X.sync_device(); + + Sorter.sort(LMPDeviceType(), k_s_hist.d_view); + Sorter.sort(LMPDeviceType(), k_s_hist_X.d_view); + + k_s_hist.modify_device(); + k_s_hist_X.modify_device(); +} + /* ---------------------------------------------------------------------- pack values in local atom-based array for exchange with another proc ------------------------------------------------------------------------- */ diff --git a/src/KOKKOS/fix_acks2_reaxff_kokkos.h b/src/KOKKOS/fix_acks2_reaxff_kokkos.h index 664f4dcb81..3e89cb4d43 100644 --- a/src/KOKKOS/fix_acks2_reaxff_kokkos.h +++ b/src/KOKKOS/fix_acks2_reaxff_kokkos.h @@ -27,6 +27,7 @@ FixStyle(acks2/reax/kk/host,FixACKS2ReaxFFKokkos); #include "fix_acks2_reaxff.h" #include "kokkos_type.h" +#include "kokkos_base.h" #include "neigh_list.h" #include "neigh_list_kokkos.h" @@ -57,7 +58,7 @@ struct TagACKS2ZeroQGhosts{}; struct TagACKS2CalculateQ{}; template -class FixACKS2ReaxFFKokkos : public FixACKS2ReaxFF { +class FixACKS2ReaxFFKokkos : public FixACKS2ReaxFF, public KokkosBase { public: typedef DeviceType device_type; typedef double value_type; @@ -163,7 +164,7 @@ class FixACKS2ReaxFFKokkos : public FixACKS2ReaxFF { KOKKOS_INLINE_FUNCTION params_acks2(){chi=0;eta=0;gamma=0;bcut_acks2=0;}; KOKKOS_INLINE_FUNCTION - params_acks2(int i){chi=0;eta=0;gamma=0;bcut_acks2=0;}; + params_acks2(int){chi=0;eta=0;gamma=0;bcut_acks2=0;}; F_FLOAT chi, eta, gamma, bcut_acks2; }; @@ -252,6 +253,7 @@ class FixACKS2ReaxFFKokkos : public FixACKS2ReaxFF { void grow_arrays(int); void copy_arrays(int, int, int); + void sort_kokkos(Kokkos::BinSort &Sorter) override; int pack_exchange(int, double *); int unpack_exchange(int, double *); void get_chi_field(); diff --git a/src/KOKKOS/fix_freeze_kokkos.h b/src/KOKKOS/fix_freeze_kokkos.h index 0a134030fb..04f28b742f 100644 --- a/src/KOKKOS/fix_freeze_kokkos.h +++ b/src/KOKKOS/fix_freeze_kokkos.h @@ -49,13 +49,6 @@ class FixFreezeKokkos : public FixFreeze { values[2] += rhs.values[2]; return *this; } - - KOKKOS_INLINE_FUNCTION - void operator+=(const volatile OriginalForce &rhs) volatile { - values[0] += rhs.values[0]; - values[1] += rhs.values[1]; - values[2] += rhs.values[2]; - } }; FixFreezeKokkos(class LAMMPS *, int, char **); diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp index b7305644c9..4d7a3e8820 100644 --- a/src/KOKKOS/fix_langevin_kokkos.cpp +++ b/src/KOKKOS/fix_langevin_kokkos.cpp @@ -44,6 +44,8 @@ FixLangevinKokkos::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a FixLangevin(lmp, narg, arg),rand_pool(seed + comm->me) { kokkosable = 1; + fuse_integrate_flag = 1; + sort_device = 1; atomKK = (AtomKokkos *) atom; int ntypes = atomKK->ntypes; @@ -169,6 +171,14 @@ void FixLangevinKokkos::initial_integrate_item(int i) const /* ---------------------------------------------------------------------- */ +template +void FixLangevinKokkos::fused_integrate(int vflag) +{ + initial_integrate(vflag); +} + +/* ---------------------------------------------------------------------- */ + template void FixLangevinKokkos::post_force(int /*vflag*/) { @@ -889,6 +899,25 @@ void FixLangevinKokkos::copy_arrays(int i, int j, int /*delflag*/) } +/* ---------------------------------------------------------------------- + sort local atom-based arrays +------------------------------------------------------------------------- */ + +template +void FixLangevinKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + // always sort on the device + + k_franprev.sync_device(); + k_lv.sync_device(); + + Sorter.sort(LMPDeviceType(), k_franprev.d_view); + Sorter.sort(LMPDeviceType(), k_lv.d_view); + + k_franprev.modify_device(); + k_lv.modify_device(); +} + /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h index 97dbd28a33..4fc22a1df1 100644 --- a/src/KOKKOS/fix_langevin_kokkos.h +++ b/src/KOKKOS/fix_langevin_kokkos.h @@ -25,6 +25,7 @@ FixStyle(langevin/kk/host,FixLangevinKokkos); #include "fix_langevin.h" #include "kokkos_type.h" +#include "kokkos_base.h" #include "Kokkos_Random.hpp" #include "comm_kokkos.h" @@ -43,13 +44,6 @@ namespace LAMMPS_NS { fz += rhs.fz; return *this; } - - KOKKOS_INLINE_FUNCTION - void operator+=(const volatile s_FSUM &rhs) volatile { - fx += rhs.fx; - fy += rhs.fy; - fz += rhs.fz; - } }; typedef s_FSUM FSUM; @@ -68,7 +62,7 @@ namespace LAMMPS_NS { template struct FixLangevinKokkosTallyEnergyFunctor; template - class FixLangevinKokkos : public FixLangevin { + class FixLangevinKokkos : public FixLangevin, public KokkosBase { public: FixLangevinKokkos(class LAMMPS *, int, char **); ~FixLangevinKokkos() override; @@ -76,10 +70,12 @@ namespace LAMMPS_NS { void cleanup_copy(); void init() override; void initial_integrate(int) override; + void fused_integrate(int) override; void post_force(int) override; void reset_dt() override; void grow_arrays(int) override; void copy_arrays(int i, int j, int delflag) override; + void sort_kokkos(Kokkos::BinSort &Sorter) override; double compute_scalar() override; void end_of_step() override; @@ -203,21 +199,6 @@ namespace LAMMPS_NS { update.fy += source.fy; update.fz += source.fz; } - - KOKKOS_INLINE_FUNCTION - static void init(volatile value_type &update) { - update.fx = 0.0; - update.fy = 0.0; - update.fz = 0.0; - } - KOKKOS_INLINE_FUNCTION - static void join(volatile value_type &update, - const volatile value_type &source) { - update.fx += source.fx; - update.fy += source.fy; - update.fz += source.fz; - } - }; template @@ -255,15 +236,6 @@ namespace LAMMPS_NS { const value_type &source) { update += source; } - KOKKOS_INLINE_FUNCTION - static void init(volatile value_type &update) { - update = 0.0; - } - KOKKOS_INLINE_FUNCTION - static void join(volatile value_type &update, - const volatile value_type &source) { - update += source; - } }; template diff --git a/src/KOKKOS/fix_minimize_kokkos.cpp b/src/KOKKOS/fix_minimize_kokkos.cpp index 07c78e86a3..e2106b3d03 100644 --- a/src/KOKKOS/fix_minimize_kokkos.cpp +++ b/src/KOKKOS/fix_minimize_kokkos.cpp @@ -27,6 +27,7 @@ using namespace FixConst; FixMinimizeKokkos::FixMinimizeKokkos(LAMMPS *lmp, int narg, char **arg) : FixMinimize(lmp, narg, arg) { + kokkosable = 1; atomKK = (AtomKokkos *) atom; } diff --git a/src/KOKKOS/fix_minimize_kokkos.h b/src/KOKKOS/fix_minimize_kokkos.h index e84cbd1ec2..5a7b06ba3d 100644 --- a/src/KOKKOS/fix_minimize_kokkos.h +++ b/src/KOKKOS/fix_minimize_kokkos.h @@ -25,10 +25,11 @@ FixStyle(MINIMIZE/kk/host,FixMinimizeKokkos); #include "fix_minimize.h" #include "kokkos_type.h" +#include "kokkos_base.h" namespace LAMMPS_NS { -class FixMinimizeKokkos : public FixMinimize { +class FixMinimizeKokkos : public FixMinimize, public KokkosBase { friend class MinLineSearchKokkos; public: diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp index aecbd62803..b4a852ba70 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.cpp +++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp @@ -20,20 +20,25 @@ #include "modify.h" #include "neigh_list_kokkos.h" #include "pair_kokkos.h" +#include "atom_vec_kokkos.h" #include "atom_masks.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -template +template FixNeighHistoryKokkos::FixNeighHistoryKokkos(LAMMPS *lmp, int narg, char **arg) : FixNeighHistory(lmp, narg, arg) { kokkosable = 1; + exchange_comm_device = sort_device = 1; atomKK = (AtomKokkos *)atom; execution_space = ExecutionSpaceFromDevice::space; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; + memory->destroy(npartner); memory->sfree(partner); memory->sfree(valuepartner); @@ -44,14 +49,16 @@ FixNeighHistoryKokkos::FixNeighHistoryKokkos(LAMMPS *lmp, int narg, maxpartner = 8; grow_arrays(atom->nmax); - d_resize = typename ArrayTypes::t_int_scalar("FixNeighHistoryKokkos::resize"); + d_resize = typename AT::t_int_scalar("fix_neigh_history::resize"); h_resize = Kokkos::create_mirror_view(d_resize); - h_resize() = 1; + + d_count = typename AT::t_int_scalar("fix_neigh_history:count"); + h_count = Kokkos::create_mirror_view(d_count); } /* ---------------------------------------------------------------------- */ -template +template FixNeighHistoryKokkos::~FixNeighHistoryKokkos() { if (copymode) return; @@ -61,49 +68,74 @@ FixNeighHistoryKokkos::~FixNeighHistoryKokkos() memoryKK->destroy_kokkos(k_valuepartner, valuepartner); } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + copy partner info from neighbor data structs (NDS) to atom arrays + should be called whenever NDS store current history info + and need to transfer the info to owned atoms + e.g. when atoms migrate to new procs, new neigh list built, or between runs + when atoms may be added or deleted (NDS becomes out-of-date) + the next post_neighbor() will put this info back into new NDS + called during run before atom exchanges, including for restart files + called at end of run via post_run() + do not call during setup of run (setup_pre_exchange) + because there is no guarantee of a current NDS (even on continued run) + if run command does a 2nd run with pre = no, then no neigh list + will be built, but old neigh list will still have the info + onesided and newton on and newton off versions +------------------------------------------------------------------------- */ -template -void FixNeighHistoryKokkos::init() +template +void FixNeighHistoryKokkos::pre_exchange() { - if (atomKK->tag_enable == 0) - error->all(FLERR,"Neighbor history requires atoms have IDs"); + if (onesided) + error->all(FLERR,"Fix neigh/history/kk does not (yet) support onesided exchange communication"); - // this fix must come before any fix which migrates atoms in its pre_exchange() - // b/c this fix's pre_exchange() creates per-atom data structure - // that data must be current for atom migration to carry it along + if (newton_pair) + error->all(FLERR,"Fix neigh/history/kk requires newton 'off' for exchange communication"); - for (int i = 0; i < modify->nfix; i++) { - if (modify->fix[i] == this) break; - if (modify->fix[i]->pre_exchange_migrate) - error->all(FLERR,"Fix neigh_history comes after a fix which " - "migrates atoms in pre_exchange"); - } + pre_exchange_no_newton(); } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + newton OFF version + do not need partner values from ghost atoms + assume J values are negative of I values +------------------------------------------------------------------------- */ -template -void FixNeighHistoryKokkos::pre_exchange() +template +void FixNeighHistoryKokkos::pre_exchange_no_newton() { copymode = 1; k_firstflag.sync(); k_firstvalue.sync(); + k_npartner.sync(); + k_partner.sync(); + k_valuepartner.sync(); + + // NOTE: all operations until very end are with nlocal_neigh <= current nlocal + // because previous neigh list was built with nlocal_neigh + // nlocal can be larger if other fixes added atoms at this pre_exchange() + + int inum = pair->list->inum; + NeighListKokkos* k_list = static_cast*>(pair->list); + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + h_resize() = 1; + while (h_resize() > 0) { - FixNeighHistoryKokkosZeroPartnerCountFunctor zero(this); - Kokkos::parallel_for(nlocal_neigh,zero); - h_resize() = 0; - Kokkos::deep_copy(d_resize, h_resize); + Kokkos::deep_copy(d_npartner,0); + Kokkos::deep_copy(d_resize, 0); - FixNeighHistoryKokkosPreExchangeFunctor f(this); - Kokkos::parallel_for(nlocal_neigh,f); + Kokkos::parallel_for(Kokkos::RangePolicy(0,inum),*this); Kokkos::deep_copy(h_resize, d_resize); - if (h_resize() > 0) { + + if (h_resize()) { maxpartner += 8; memoryKK->grow_kokkos(k_partner,partner,atom->nmax,maxpartner,"neighbor_history:partner"); memoryKK->grow_kokkos(k_valuepartner,valuepartner,atom->nmax,dnum*maxpartner,"neighbor_history:valuepartner"); @@ -112,21 +144,18 @@ void FixNeighHistoryKokkos::pre_exchange() copymode = 0; - maxexchange = (dnum+1)*maxpartner+1; + maxexchange = (dnum+1)*maxpartner + 2; + + k_npartner.modify(); + k_partner.modify(); + k_valuepartner.modify(); } /* ---------------------------------------------------------------------- */ -template +template KOKKOS_INLINE_FUNCTION -void FixNeighHistoryKokkos::zero_partner_count_item(const int &i) const -{ - d_npartner[i] = 0; -} - -template -KOKKOS_INLINE_FUNCTION -void FixNeighHistoryKokkos::pre_exchange_item(const int &ii) const +void FixNeighHistoryKokkos::operator()(TagFixNeighHistoryPreExchange, const int &ii) const { const int i = d_ilist[ii]; const int jnum = d_numneigh[i]; @@ -148,7 +177,7 @@ void FixNeighHistoryKokkos::pre_exchange_item(const int &ii) const if (m < maxpartner) { d_partner(j,m) = tag[i]; for (int k = 0; k < dnum; k++) - d_valuepartner(j,dnum*m+k) = d_firstvalue(i,dnum*jj+k); + d_valuepartner(j,dnum*m+k) = -d_firstvalue(i,dnum*jj+k); } else { d_resize() = 1; } @@ -159,15 +188,7 @@ void FixNeighHistoryKokkos::pre_exchange_item(const int &ii) const /* ---------------------------------------------------------------------- */ -template -void FixNeighHistoryKokkos::setup_post_neighbor() -{ - post_neighbor(); -} - -/* ---------------------------------------------------------------------- */ - -template +template void FixNeighHistoryKokkos::post_neighbor() { tag = atomKK->k_tag.view(); @@ -176,6 +197,10 @@ void FixNeighHistoryKokkos::post_neighbor() k_firstflag.sync(); k_firstvalue.sync(); + k_npartner.sync(); + k_partner.sync(); + k_valuepartner.sync(); + int inum = pair->list->inum; NeighListKokkos* k_list = static_cast*>(pair->list); d_numneigh = k_list->d_numneigh; @@ -189,10 +214,12 @@ void FixNeighHistoryKokkos::post_neighbor() nlocal_neigh = nlocal; nall_neigh = nall; + beyond_contact = pair->beyond_contact; + // realloc firstflag and firstvalue if needed if (maxatom < nlocal || k_list->maxneighs > (int)d_firstflag.extent(1)) { - maxatom = nall; + maxatom = atom->nmax; k_firstflag = DAT::tdual_int_2d("neighbor_history:firstflag",maxatom,k_list->maxneighs); k_firstvalue = DAT::tdual_float_2d("neighbor_history:firstvalue",maxatom,k_list->maxneighs*dnum); d_firstflag = k_firstflag.view(); @@ -201,8 +228,10 @@ void FixNeighHistoryKokkos::post_neighbor() copymode = 1; - FixNeighHistoryKokkosPostNeighborFunctor f(this); - Kokkos::parallel_for(inum,f); + Kokkos::deep_copy(d_firstflag,0); + Kokkos::deep_copy(d_firstvalue,0); + + Kokkos::parallel_for(Kokkos::RangePolicy(0,inum),*this); k_firstflag.modify(); k_firstvalue.modify(); @@ -214,7 +243,7 @@ void FixNeighHistoryKokkos::post_neighbor() template KOKKOS_INLINE_FUNCTION -void FixNeighHistoryKokkos::post_neighbor_item(const int &ii) const +void FixNeighHistoryKokkos::operator()(TagFixNeighHistoryPostNeighbor, const int &ii) const { const int i = d_ilist[ii]; const int jnum = d_numneigh[i]; @@ -222,9 +251,25 @@ void FixNeighHistoryKokkos::post_neighbor_item(const int &ii) const for (int jj = 0; jj < jnum; jj++) { int j = d_neighbors(i,jj); - const int rflag = j >> SBBITS & 3; + + int rflag; + if (use_bit_flag) { + rflag = histmask(j) | beyond_contact; + j &= HISTMASK; + d_firstflag(i,jj) = j; + } else { + rflag = 1; + } + + // Remove special bond bits j &= NEIGHMASK; + // rflag = 1 if r < radsum in npair_size() method or if pair interactions extend further + // preserve neigh history info if tag[j] is in old-neigh partner list + // this test could be more geometrically precise for two sphere/line/tri + // if use_bit_flag is turned off, always record data since not all npair classes + // apply a mask for history (and they could use the bits for special bonds) + int m; if (rflag) { int jtag = tag(j); @@ -235,46 +280,21 @@ void FixNeighHistoryKokkos::post_neighbor_item(const int &ii) const for (int k = 0; k < dnum; k++) { d_firstvalue(i, dnum*jj+k) = d_valuepartner(i, dnum*m+k); } - } else { - d_firstflag(i,jj) = 0; - for (int k = 0; k < dnum; k++) { - d_firstvalue(i, dnum*jj+k) = 0; - } - } - } else { - d_firstflag(i,jj) = 0; - for (int k = 0; k < dnum; k++) { - d_firstvalue(i, dnum*jj+k) = 0; } } } } /* ---------------------------------------------------------------------- - memory usage of local atom-based arrays -------------------------------------------------------------------------- */ - -template -double FixNeighHistoryKokkos::memory_usage() -{ - double bytes = (double)d_firstflag.extent(0)*d_firstflag.extent(1)*sizeof(int); - bytes += (double)d_firstvalue.extent(0)*d_firstvalue.extent(1)*sizeof(double); - bytes += (double)2*k_npartner.extent(0)*sizeof(int); - bytes += (double)2*k_partner.extent(0)*k_partner.extent(1)*sizeof(int); - bytes += (double)2*k_valuepartner.extent(0)*k_valuepartner.extent(1)*sizeof(double); - return bytes; -} - -/* ---------------------------------------------------------------------- - allocate fictitious charge arrays + allocate local atom-based arrays ------------------------------------------------------------------------- */ template void FixNeighHistoryKokkos::grow_arrays(int nmax) { - k_npartner.template sync(); // force reallocation on host - k_partner.template sync(); - k_valuepartner.template sync(); + k_npartner.sync(); // force reallocation on device + k_partner.sync(); + k_valuepartner.sync(); memoryKK->grow_kokkos(k_npartner,npartner,nmax,"neighbor_history:npartner"); memoryKK->grow_kokkos(k_partner,partner,nmax,maxpartner,"neighbor_history:partner"); @@ -283,32 +303,48 @@ void FixNeighHistoryKokkos::grow_arrays(int nmax) d_npartner = k_npartner.template view(); d_partner = k_partner.template view(); d_valuepartner = k_valuepartner.template view(); - - k_npartner.template modify(); - k_partner.template modify(); - k_valuepartner.template modify(); } /* ---------------------------------------------------------------------- - copy values within fictitious charge arrays + copy values within local atom-based arrays ------------------------------------------------------------------------- */ template void FixNeighHistoryKokkos::copy_arrays(int i, int j, int /*delflag*/) { - k_npartner.template sync(); - k_partner.template sync(); - k_valuepartner.template sync(); + k_npartner.sync_host(); + k_partner.sync_host(); + k_valuepartner.sync_host(); npartner[j] = npartner[i]; - for (int m = 0; m < npartner[i]; m++) { - partner[j][m] = partner[i][m]; - valuepartner[j][m] = valuepartner[i][m]; - } + for (int m = 0; m < npartner[i]; m++) partner[j][m] = partner[i][m]; + for (int m = 0; m < dnum*npartner[i]; m++) valuepartner[j][m] = valuepartner[i][m]; - k_npartner.template modify(); - k_partner.template modify(); - k_valuepartner.template modify(); + k_npartner.modify_host(); + k_partner.modify_host(); + k_valuepartner.modify_host(); +} + +/* ---------------------------------------------------------------------- + sort local atom-based arrays +------------------------------------------------------------------------- */ + +template +void FixNeighHistoryKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + // always sort on the device + + k_npartner.sync_device(); + k_partner.sync_device(); + k_valuepartner.sync_device(); + + Sorter.sort(LMPDeviceType(), k_npartner.d_view); + Sorter.sort(LMPDeviceType(), k_partner.d_view); + Sorter.sort(LMPDeviceType(), k_valuepartner.d_view); + + k_npartner.modify_device(); + k_partner.modify_device(); + k_valuepartner.modify_device(); } /* ---------------------------------------------------------------------- @@ -318,9 +354,9 @@ void FixNeighHistoryKokkos::copy_arrays(int i, int j, int /*delflag* template int FixNeighHistoryKokkos::pack_exchange(int i, double *buf) { - k_npartner.template sync(); - k_partner.template sync(); - k_valuepartner.template sync(); + k_npartner.sync_host(); + k_partner.sync_host(); + k_valuepartner.sync_host(); int n = 0; buf[n++] = npartner[i]; @@ -330,6 +366,133 @@ int FixNeighHistoryKokkos::pack_exchange(int i, double *buf) return n; } +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixNeighHistoryKokkos::operator()(TagFixNeighHistoryPackExchange, const int &mysend, int &offset, const bool &final) const { + + const int i = d_sendlist(mysend); + + if (!final) + offset += 1+d_npartner(i)*(dnum+1); + else { + int m = nsend + offset; + + d_buf(mysend) = d_ubuf(m).d; + const int n = d_npartner(i); + d_buf(m++) = d_ubuf(n).d; + for (int p = 0; p < n; p++) { + d_buf(m++) = d_ubuf(d_partner(i,p)).d; + for (int v = 0; v < dnum; v++) { + d_buf(m++) = d_valuepartner(i,dnum*p+v); + } + } + if (mysend == nsend-1) d_count() = m; + offset = m - nsend; + + const int j = d_copylist(mysend); + if (j > -1) { + const int nj = d_npartner(j); + d_npartner(i) = nj; + for (int p = 0; p < nj; p++) { + d_partner(i,p) = d_partner(j,p); + for (int v = 0; v < dnum; v++) { + d_valuepartner(i,dnum*p+v) = d_valuepartner(j,dnum*p+v); + } + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +int FixNeighHistoryKokkos::pack_exchange_kokkos( + const int &nsend, DAT::tdual_xfloat_2d &k_buf, + DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, + ExecutionSpace /*space*/) +{ + k_npartner.template sync(); + k_partner.template sync(); + k_valuepartner.template sync(); + + k_buf.sync(); + k_sendlist.sync(); + k_copylist.sync(); + + d_sendlist = k_sendlist.view(); + d_copylist = k_copylist.view(); + this->nsend = nsend; + + d_buf = typename AT::t_xfloat_1d_um( + k_buf.template view().data(), + k_buf.extent(0)*k_buf.extent(1)); + + Kokkos::deep_copy(d_count,0); + + copymode = 1; + + Kokkos::parallel_scan(Kokkos::RangePolicy(0,nsend),*this); + + copymode = 0; + + k_npartner.modify(); + k_partner.modify(); + k_valuepartner.modify(); + + Kokkos::deep_copy(h_count,d_count); + + return h_count(); +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixNeighHistoryKokkos::operator()(TagFixNeighHistoryUnpackExchange, const int &i) const +{ + int index = d_indices(i); + if (index > -1) { + int m = (int) d_ubuf(d_buf(i)).i; + int n = (int) d_ubuf(d_buf(m++)).i; + d_npartner(index) = n; + for (int p = 0; p < n; p++) { + d_partner(index,p) = (tagint) d_ubuf(d_buf(m++)).i; + for (int v = 0; v < dnum; v++) { + d_valuepartner(index,dnum*p+v) = d_buf(m++); + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +void FixNeighHistoryKokkos::unpack_exchange_kokkos( + DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d &k_indices, int nrecv, + ExecutionSpace /*space*/) +{ + d_buf = typename AT::t_xfloat_1d_um( + k_buf.template view().data(), + k_buf.extent(0)*k_buf.extent(1)); + d_indices = k_indices.view(); + + d_npartner = k_npartner.template view(); + d_partner = k_partner.template view(); + d_valuepartner = k_valuepartner.template view(); + + copymode = 1; + + Kokkos::parallel_for(Kokkos::RangePolicy(0,nrecv),*this); + + copymode = 0; + + k_npartner.template modify(); + k_partner.template modify(); + k_valuepartner.template modify(); +} + /* ---------------------------------------------------------------------- unpack values in local atom-based array from exchange with another proc ------------------------------------------------------------------------- */ @@ -337,18 +500,37 @@ int FixNeighHistoryKokkos::pack_exchange(int i, double *buf) template int FixNeighHistoryKokkos::unpack_exchange(int nlocal, double *buf) { + k_npartner.sync_host(); + k_partner.sync_host(); + k_valuepartner.sync_host(); + int n = 0; npartner[nlocal] = static_cast(buf[n++]); - for (int m = 0; m < npartner[nlocal]; m++) partner[nlocal][m] = static_cast(buf[n++]); + for (int m = 0; m < npartner[nlocal]; m++) partner[nlocal][m] = static_cast(buf[n++]); for (int m = 0; m < dnum*npartner[nlocal]; m++) valuepartner[nlocal][m] = buf[n++]; - k_npartner.template modify(); - k_partner.template modify(); - k_valuepartner.template modify(); + k_npartner.modify_host(); + k_partner.modify_host(); + k_valuepartner.modify_host(); return n; } +/* ---------------------------------------------------------------------- + memory usage of local atom-based arrays +------------------------------------------------------------------------- */ + +template +double FixNeighHistoryKokkos::memory_usage() +{ + double bytes = MemKK::memory_usage(d_partner); + bytes += MemKK::memory_usage(d_valuepartner); + bytes += MemKK::memory_usage(d_firstflag); + bytes += MemKK::memory_usage(d_firstvalue); + + return bytes; +} + /* ---------------------------------------------------------------------- */ namespace LAMMPS_NS { diff --git a/src/KOKKOS/fix_neigh_history_kokkos.h b/src/KOKKOS/fix_neigh_history_kokkos.h index 7885160eeb..9c07a953c4 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.h +++ b/src/KOKKOS/fix_neigh_history_kokkos.h @@ -25,87 +25,91 @@ FixStyle(NEIGH_HISTORY/KK/HOST,FixNeighHistoryKokkos); #include "fix_neigh_history.h" #include "kokkos_type.h" +#include "kokkos_base.h" namespace LAMMPS_NS { + +struct TagFixNeighHistoryPreExchange{}; +struct TagFixNeighHistoryPostNeighbor{}; +struct TagFixNeighHistoryPackExchange{}; +struct TagFixNeighHistoryUnpackExchange{}; + template -class FixNeighHistoryKokkos : public FixNeighHistory { +class FixNeighHistoryKokkos : public FixNeighHistory, public KokkosBase { public: + typedef DeviceType device_type; + typedef int value_type; + typedef ArrayTypes AT; + FixNeighHistoryKokkos(class LAMMPS *, int, char **); ~FixNeighHistoryKokkos() override; - void init() override; void pre_exchange() override; - void setup_post_neighbor() override; void post_neighbor() override; - double memory_usage() override; void grow_arrays(int) override; void copy_arrays(int, int, int) override; + void sort_kokkos(Kokkos::BinSort &Sorter) override; int pack_exchange(int, double *) override; int unpack_exchange(int, double *) override; + double memory_usage() override; KOKKOS_INLINE_FUNCTION - void zero_partner_count_item(const int &i) const; + void operator()(TagFixNeighHistoryPreExchange, const int&) const; + KOKKOS_INLINE_FUNCTION - void pre_exchange_item(const int &ii) const; + void operator()(TagFixNeighHistoryPostNeighbor, const int&) const; + KOKKOS_INLINE_FUNCTION - void post_neighbor_item(const int &ii) const; + void operator()(TagFixNeighHistoryPackExchange, const int&, int &, const bool &) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagFixNeighHistoryUnpackExchange, const int&) const; + + int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, + DAT::tdual_int_1d k_sendlist, + DAT::tdual_int_1d k_copylist, + ExecutionSpace space) override; + + void unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, + DAT::tdual_int_1d &indices,int nrecv, + ExecutionSpace space) override; typename DAT::tdual_int_2d k_firstflag; typename DAT::tdual_float_2d k_firstvalue; private: - typename ArrayTypes::t_int_2d d_firstflag; - typename ArrayTypes::t_float_2d d_firstvalue; + int nlocal,nsend,beyond_contact; - typename ArrayTypes::tdual_int_1d k_npartner; - typename ArrayTypes::tdual_tagint_2d k_partner; - typename ArrayTypes::tdual_float_2d k_valuepartner; + typename AT::t_tagint_1d tag; - // for neighbor list lookup - typename ArrayTypes::t_neighbors_2d d_neighbors; - typename ArrayTypes::t_int_1d_randomread d_ilist; - typename ArrayTypes::t_int_1d_randomread d_numneigh; + typename AT::t_int_2d d_firstflag; + typename AT::t_float_2d d_firstvalue; - typename ArrayTypes::t_tagint_1d tag; - typename ArrayTypes::t_int_1d d_npartner; - typename ArrayTypes::t_tagint_2d d_partner; - typename ArrayTypes::t_float_2d d_valuepartner; + DAT::tdual_int_1d k_npartner; + DAT::tdual_tagint_2d k_partner; + DAT::tdual_float_2d k_valuepartner; - typename ArrayTypes::t_int_scalar d_resize; - typename ArrayTypes::t_int_scalar h_resize; -}; + typename AT::t_int_1d d_npartner; + typename AT::t_tagint_2d d_partner; + typename AT::t_float_2d d_valuepartner; -template -struct FixNeighHistoryKokkosZeroPartnerCountFunctor { - typedef DeviceType device_type; - FixNeighHistoryKokkos c; - FixNeighHistoryKokkosZeroPartnerCountFunctor(FixNeighHistoryKokkos *c_ptr): c(*c_ptr) {} + typename AT::t_int_1d d_sendlist; + typename AT::t_xfloat_1d d_buf; + typename AT::t_int_1d d_copylist; + typename AT::t_int_1d d_indices; + + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d_randomread d_ilist; + typename AT::t_int_1d_randomread d_numneigh; + + typename AT::t_int_scalar d_resize,d_count; + HAT::t_int_scalar h_resize,h_count; + + void pre_exchange_no_newton() override; + + // Shift by HISTBITS and check the first bit KOKKOS_INLINE_FUNCTION - void operator()(const int &i) const { - c.zero_partner_count_item(i); - } -}; - -template -struct FixNeighHistoryKokkosPreExchangeFunctor { - typedef DeviceType device_type; - FixNeighHistoryKokkos c; - FixNeighHistoryKokkosPreExchangeFunctor(FixNeighHistoryKokkos *c_ptr): c(*c_ptr) {} - KOKKOS_INLINE_FUNCTION - void operator() (const int &i) const { - c.pre_exchange_item(i); - } -}; - -template -struct FixNeighHistoryKokkosPostNeighborFunctor { - typedef DeviceType device_type; - FixNeighHistoryKokkos c; - FixNeighHistoryKokkosPostNeighborFunctor(FixNeighHistoryKokkos *c_ptr): c(*c_ptr) {} - KOKKOS_INLINE_FUNCTION - void operator() (const int &i) const { - c.post_neighbor_item(i); - } + int histmask(int j) const { return j >> HISTBITS & 1; } }; } // namespace LAMMPS_NS diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp index 5dcb611d41..59cc90c088 100644 --- a/src/KOKKOS/fix_nve_kokkos.cpp +++ b/src/KOKKOS/fix_nve_kokkos.cpp @@ -29,6 +29,7 @@ FixNVEKokkos::FixNVEKokkos(LAMMPS *lmp, int narg, char **arg) : FixNVE(lmp, narg, arg) { kokkosable = 1; + fuse_integrate_flag = 1; atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; @@ -159,6 +160,66 @@ void FixNVEKokkos::final_integrate_rmass_item(int i) const } } +/* ---------------------------------------------------------------------- + allow for both per-type and per-atom mass +------------------------------------------------------------------------- */ + +template +void FixNVEKokkos::fused_integrate(int /*vflag*/) +{ + atomKK->sync(execution_space,datamask_read); + + x = atomKK->k_x.view(); + v = atomKK->k_v.view(); + f = atomKK->k_f.view(); + rmass = atomKK->k_rmass.view(); + mass = atomKK->k_mass.view(); + type = atomKK->k_type.view(); + mask = atomKK->k_mask.view(); + int nlocal = atomKK->nlocal; + if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst; + + if (rmass.data()) { + FixNVEKokkosFusedIntegrateFunctor functor(this); + Kokkos::parallel_for(nlocal,functor); + } else { + FixNVEKokkosFusedIntegrateFunctor functor(this); + Kokkos::parallel_for(nlocal,functor); + } + + atomKK->modified(execution_space,datamask_modify); +} + +template +KOKKOS_INLINE_FUNCTION +void FixNVEKokkos::fused_integrate_item(int i) const +{ + if (mask[i] & groupbit) { + const double dtfm = 2.0 * dtf / mass[type[i]]; + v(i,0) += dtfm * f(i,0); + v(i,1) += dtfm * f(i,1); + v(i,2) += dtfm * f(i,2); + x(i,0) += dtv * v(i,0); + x(i,1) += dtv * v(i,1); + x(i,2) += dtv * v(i,2); + } +} + +template +KOKKOS_INLINE_FUNCTION +void FixNVEKokkos::fused_integrate_rmass_item(int i) const +{ + if (mask[i] & groupbit) { + const double dtfm = 2.0 * dtf / rmass[i]; + v(i,0) += dtfm * f(i,0); + v(i,1) += dtfm * f(i,1); + v(i,2) += dtfm * f(i,2); + x(i,0) += dtv * v(i,0); + x(i,1) += dtv * v(i,1); + x(i,2) += dtv * v(i,2); + } +} + /* ---------------------------------------------------------------------- */ template @@ -168,6 +229,8 @@ void FixNVEKokkos::cleanup_copy() vatom = nullptr; } +/* ---------------------------------------------------------------------- */ + namespace LAMMPS_NS { template class FixNVEKokkos; #ifdef LMP_KOKKOS_GPU diff --git a/src/KOKKOS/fix_nve_kokkos.h b/src/KOKKOS/fix_nve_kokkos.h index 215aacb4a0..a1e8e1398c 100644 --- a/src/KOKKOS/fix_nve_kokkos.h +++ b/src/KOKKOS/fix_nve_kokkos.h @@ -46,6 +46,7 @@ class FixNVEKokkos : public FixNVE { void init() override; void initial_integrate(int) override; void final_integrate() override; + void fused_integrate(int) override; KOKKOS_INLINE_FUNCTION void initial_integrate_item(int) const; @@ -55,6 +56,10 @@ class FixNVEKokkos : public FixNVE { void final_integrate_item(int) const; KOKKOS_INLINE_FUNCTION void final_integrate_rmass_item(int) const; + KOKKOS_INLINE_FUNCTION + void fused_integrate_item(int) const; + KOKKOS_INLINE_FUNCTION + void fused_integrate_rmass_item(int) const; private: @@ -96,6 +101,22 @@ struct FixNVEKokkosFinalIntegrateFunctor { } }; +template +struct FixNVEKokkosFusedIntegrateFunctor { + typedef DeviceType device_type ; + FixNVEKokkos c; + + FixNVEKokkosFusedIntegrateFunctor(FixNVEKokkos* c_ptr): + c(*c_ptr) {c.cleanup_copy();}; + KOKKOS_INLINE_FUNCTION + void operator()(const int i) const { + if (RMass) + c.fused_integrate_rmass_item(i); + else + c.fused_integrate_item(i); + } +}; + } #endif diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.cpp b/src/KOKKOS/fix_nve_sphere_kokkos.cpp index 51e57b839e..38f6a40792 100644 --- a/src/KOKKOS/fix_nve_sphere_kokkos.cpp +++ b/src/KOKKOS/fix_nve_sphere_kokkos.cpp @@ -28,6 +28,7 @@ FixNVESphereKokkos::FixNVESphereKokkos(LAMMPS *lmp, int narg, char * FixNVESphere(lmp, narg, arg) { kokkosable = 1; + fuse_integrate_flag = 1; atomKK = (AtomKokkos *)atom; execution_space = ExecutionSpaceFromDevice::space; @@ -164,6 +165,73 @@ void FixNVESphereKokkos::final_integrate_item(const int i) const } } +/* ---------------------------------------------------------------------- */ + +template +void FixNVESphereKokkos::fused_integrate(int /*vflag*/) +{ + if (extra == DIPOLE) + atomKK->sync(execution_space, X_MASK | V_MASK | OMEGA_MASK| F_MASK | TORQUE_MASK | RMASS_MASK | RADIUS_MASK | MASK_MASK | MU_MASK); + else + atomKK->sync(execution_space, X_MASK | V_MASK | OMEGA_MASK| F_MASK | TORQUE_MASK | RMASS_MASK | RADIUS_MASK | MASK_MASK); + + x = atomKK->k_x.view(); + v = atomKK->k_v.view(); + omega = atomKK->k_omega.view(); + f = atomKK->k_f.view(); + torque = atomKK->k_torque.view(); + mask = atomKK->k_mask.view(); + rmass = atomKK->k_rmass.view(); + radius = atomKK->k_radius.view(); + mu = atomKK->k_mu.view(); + + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + FixNVESphereKokkosFusedIntegrateFunctor f(this); + Kokkos::parallel_for(nlocal,f); + + if (extra == DIPOLE) + atomKK->modified(execution_space, X_MASK | V_MASK | OMEGA_MASK | MU_MASK); + else + atomKK->modified(execution_space, X_MASK | V_MASK | OMEGA_MASK); +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixNVESphereKokkos::fused_integrate_item(const int i) const +{ + const double dtfrotate = dtf / inertia; + + if (mask(i) & groupbit) { + const double dtfm = 2.0 * dtf / rmass(i); + v(i,0) += dtfm * f(i,0); + v(i,1) += dtfm * f(i,1); + v(i,2) += dtfm * f(i,2); + x(i,0) += dtv * v(i,0); + x(i,1) += dtv * v(i,1); + x(i,2) += dtv * v(i,2); + + const double dtirotate = 2.0 * dtfrotate / (radius(i)*radius(i)*rmass(i)); + omega(i,0) += dtirotate * torque(i,0); + omega(i,1) += dtirotate * torque(i,1); + omega(i,2) += dtirotate * torque(i,2); + + if (extra == DIPOLE) { + const double g0 = mu(i,0) + dtv * (omega(i,1) * mu(i,2) - omega(i,2) * mu(i,1)); + const double g1 = mu(i,1) + dtv * (omega(i,2) * mu(i,0) - omega(i,0) * mu(i,2)); + const double g2 = mu(i,2) + dtv * (omega(i,0) * mu(i,1) - omega(i,1) * mu(i,0)); + const double msq = g0*g0 + g1*g1 + g2*g2; + const double scale = mu(i,3)/sqrt(msq); + mu(i,0) = g0*scale; + mu(i,1) = g1*scale; + mu(i,2) = g2*scale; + } + } +} + namespace LAMMPS_NS { template class FixNVESphereKokkos; #ifdef LMP_KOKKOS_GPU diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.h b/src/KOKKOS/fix_nve_sphere_kokkos.h index 268b4ea9ce..02acb466f2 100644 --- a/src/KOKKOS/fix_nve_sphere_kokkos.h +++ b/src/KOKKOS/fix_nve_sphere_kokkos.h @@ -37,11 +37,14 @@ class FixNVESphereKokkos : public FixNVESphere { void init() override; void initial_integrate(int) override; void final_integrate() override; + void fused_integrate(int) override; KOKKOS_INLINE_FUNCTION void initial_integrate_item(const int i) const; KOKKOS_INLINE_FUNCTION void final_integrate_item(const int i) const; + KOKKOS_INLINE_FUNCTION + void fused_integrate_item(int) const; private: typename ArrayTypes::t_x_array x; @@ -77,6 +80,17 @@ struct FixNVESphereKokkosFinalIntegrateFunctor { } }; +template +struct FixNVESphereKokkosFusedIntegrateFunctor { + typedef DeviceType device_type; + FixNVESphereKokkos c; + FixNVESphereKokkosFusedIntegrateFunctor(FixNVESphereKokkos *c_ptr): c(*c_ptr) { c.cleanup_copy(); } + KOKKOS_INLINE_FUNCTION + void operator()(const int i) const { + c.fused_integrate_item(i); + } +}; + } // namespace LAMMPS_NS #endif // LMP_FIX_NVE_SPHERE_KOKKOS_H diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp index 2c515510ee..1de07b39dc 100644 --- a/src/KOKKOS/fix_property_atom_kokkos.cpp +++ b/src/KOKKOS/fix_property_atom_kokkos.cpp @@ -24,8 +24,6 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum{MOLECULE,CHARGE,RMASS,INTEGER,DOUBLE}; - /* ---------------------------------------------------------------------- */ FixPropertyAtomKokkos::FixPropertyAtomKokkos(LAMMPS *lmp, int narg, char **arg) : @@ -44,33 +42,45 @@ FixPropertyAtomKokkos::FixPropertyAtomKokkos(LAMMPS *lmp, int narg, char **arg) void FixPropertyAtomKokkos::grow_arrays(int nmax) { - for (int m = 0; m < nvalue; m++) { - if (styles[m] == MOLECULE) { + for (int nv = 0; nv < nvalue; nv++) { + if (styles[nv] == MOLECULE) { memory->grow(atom->molecule,nmax,"atom:molecule"); size_t nbytes = (nmax-nmax_old) * sizeof(tagint); memset(&atom->molecule[nmax_old],0,nbytes); - } else if (styles[m] == CHARGE) { + } else if (styles[nv] == CHARGE) { memory->grow(atom->q,nmax,"atom:q"); size_t nbytes = (nmax-nmax_old) * sizeof(double); memset(&atom->q[nmax_old],0,nbytes); - } else if (styles[m] == RMASS) { + } else if (styles[nv] == RMASS) { memory->grow(atom->rmass,nmax,"atom:rmass"); size_t nbytes = (nmax-nmax_old) * sizeof(double); memset(&atom->rmass[nmax_old],0,nbytes); - } else if (styles[m] == INTEGER) { - memory->grow(atom->ivector[index[m]],nmax,"atom:ivector"); + } else if (styles[nv] == TEMPERATURE) { + memory->grow(atom->temperature, nmax, "atom:temperature"); + size_t nbytes = (nmax - nmax_old) * sizeof(double); + memset(&atom->temperature[nmax_old], 0, nbytes); + } else if (styles[nv] == HEATFLOW) { + memory->grow(atom->heatflow, nmax, "atom:heatflow"); + size_t nbytes = (nmax - nmax_old) * sizeof(double); + memset(&atom->heatflow[nmax_old], 0, nbytes); + } else if (styles[nv] == IVEC) { + memory->grow(atom->ivector[index[nv]],nmax,"atom:ivector"); size_t nbytes = (nmax-nmax_old) * sizeof(int); - memset(&atom->ivector[index[m]][nmax_old],0,nbytes); - } else if (styles[m] == DOUBLE) { + memset(&atom->ivector[index[nv]][nmax_old],0,nbytes); + } else if (styles[nv] == DVEC) { atomKK->sync(Device,DVECTOR_MASK); memoryKK->grow_kokkos(atomKK->k_dvector,atomKK->dvector,atomKK->k_dvector.extent(0),nmax, "atom:dvector"); atomKK->modified(Device,DVECTOR_MASK); - //memory->grow(atom->dvector[index[m]],nmax,"atom:dvector"); - //size_t nbytes = (nmax-nmax_old) * sizeof(double); - //memset(&atom->dvector[index[m]][nmax_old],0,nbytes); + } else if (styles[nv] == IARRAY) { + memory->grow(atom->iarray[index[nv]], nmax, cols[nv], "atom:iarray"); + size_t nbytes = (size_t) (nmax - nmax_old) * cols[nv] * sizeof(int); + if (nbytes) memset(&atom->iarray[index[nv]][nmax_old][0], 0, nbytes); + } else if (styles[nv] == DARRAY) { + memory->grow(atom->darray[index[nv]], nmax, cols[nv], "atom:darray"); + size_t nbytes = (size_t) (nmax - nmax_old) * cols[nv] * sizeof(double); + if (nbytes) memset(&atom->darray[index[nv]][nmax_old][0], 0, nbytes); } } - nmax_old = nmax; } diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp index 386dba6d1d..518677c643 100644 --- a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp @@ -30,6 +30,7 @@ #include "atom.h" #include "atom_kokkos.h" #include "atom_masks.h" +#include "atom_vec_kokkos.h" #include "comm.h" #include "error.h" #include "force.h" @@ -57,7 +58,7 @@ FixQEqReaxFFKokkos(LAMMPS *lmp, int narg, char **arg) : { kokkosable = 1; comm_forward = comm_reverse = 2; // fused - forward_comm_device = 2; + forward_comm_device = exchange_comm_device = sort_device = 1; atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; @@ -67,6 +68,7 @@ FixQEqReaxFFKokkos(LAMMPS *lmp, int narg, char **arg) : nmax = m_cap = 0; allocated_flag = 0; nprev = 4; + maxexchange = nprev*2; memory->destroy(s_hist); memory->destroy(t_hist); @@ -1336,6 +1338,118 @@ void FixQEqReaxFFKokkos::copy_arrays(int i, int j, int /*delflag*/) k_t_hist.template modify(); } +/* ---------------------------------------------------------------------- + sort local atom-based arrays +------------------------------------------------------------------------- */ + +template +void FixQEqReaxFFKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + // always sort on the device + + k_s_hist.sync_device(); + k_t_hist.sync_device(); + + Sorter.sort(LMPDeviceType(), k_s_hist.d_view); + Sorter.sort(LMPDeviceType(), k_t_hist.d_view); + + k_s_hist.modify_device(); + k_t_hist.modify_device(); +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixQEqReaxFFKokkos::operator()(TagQEqPackExchange, const int &mysend) const { + const int i = d_exchange_sendlist(mysend); + + for (int m = 0; m < nprev; m++) d_buf(mysend*nprev*2 + m) = d_s_hist(i,m); + for (int m = 0; m < nprev; m++) d_buf(mysend*nprev*2 + nprev+m) = d_t_hist(i,m); + + const int j = d_copylist(mysend); + + if (j > -1) { + for (int m = 0; m < nprev; m++) d_s_hist(i,m) = d_s_hist(j,m); + for (int m = 0; m < nprev; m++) d_t_hist(i,m) = d_t_hist(j,m); + } +} + +/* ---------------------------------------------------------------------- */ + +template +int FixQEqReaxFFKokkos::pack_exchange_kokkos( + const int &nsend, DAT::tdual_xfloat_2d &k_buf, + DAT::tdual_int_1d k_exchange_sendlist, DAT::tdual_int_1d k_copylist, + ExecutionSpace /*space*/) +{ + k_buf.sync(); + k_copylist.sync(); + k_exchange_sendlist.sync(); + + d_buf = typename ArrayTypes::t_xfloat_1d_um( + k_buf.template view().data(), + k_buf.extent(0)*k_buf.extent(1)); + d_copylist = k_copylist.view(); + d_exchange_sendlist = k_exchange_sendlist.view(); + this->nsend = nsend; + + k_s_hist.template sync(); + k_t_hist.template sync(); + + copymode = 1; + + Kokkos::parallel_for(Kokkos::RangePolicy(0,nsend),*this); + + copymode = 0; + + k_s_hist.template modify(); + k_t_hist.template modify(); + + return nsend*nprev*2; +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixQEqReaxFFKokkos::operator()(TagQEqUnpackExchange, const int &i) const +{ + int index = d_indices(i); + if (index > -1) { + for (int m = 0; m < nprev; m++) d_s_hist(index,m) = d_buf(i*nprev*2 + m); + for (int m = 0; m < nprev; m++) d_t_hist(index,m) = d_buf(i*nprev*2 + nprev+m); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void FixQEqReaxFFKokkos::unpack_exchange_kokkos( + DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d &k_indices, int nrecv, + ExecutionSpace /*space*/) +{ + k_buf.sync(); + k_indices.sync(); + + d_buf = typename ArrayTypes::t_xfloat_1d_um( + k_buf.template view().data(), + k_buf.extent(0)*k_buf.extent(1)); + d_indices = k_indices.view(); + + k_s_hist.template sync(); + k_t_hist.template sync(); + + copymode = 1; + + Kokkos::parallel_for(Kokkos::RangePolicy(0,nrecv),*this); + + copymode = 0; + + k_s_hist.template modify(); + k_t_hist.template modify(); +} + /* ---------------------------------------------------------------------- pack values in local atom-based array for exchange with another proc ------------------------------------------------------------------------- */ @@ -1348,6 +1462,10 @@ int FixQEqReaxFFKokkos::pack_exchange(int i, double *buf) for (int m = 0; m < nprev; m++) buf[m] = s_hist[i][m]; for (int m = 0; m < nprev; m++) buf[nprev+m] = t_hist[i][m]; + + k_s_hist.template modify(); + k_t_hist.template modify(); + return nprev*2; } diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.h b/src/KOKKOS/fix_qeq_reaxff_kokkos.h index 9db491c6d6..9bc38b0492 100644 --- a/src/KOKKOS/fix_qeq_reaxff_kokkos.h +++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.h @@ -52,6 +52,8 @@ struct TagQEqSum2{}; struct TagQEqCalculateQ{}; struct TagQEqPackForwardComm{}; struct TagQEqUnpackForwardComm{}; +struct TagQEqPackExchange{}; +struct TagQEqUnpackExchange{}; template class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase { @@ -128,6 +130,21 @@ class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase { KOKKOS_INLINE_FUNCTION void operator()(TagQEqUnpackForwardComm, const int&) const; + KOKKOS_INLINE_FUNCTION + void operator()(TagQEqPackExchange, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagQEqUnpackExchange, const int&) const; + + int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, + DAT::tdual_int_1d k_sendlist, + DAT::tdual_int_1d k_copylist, + ExecutionSpace space) override; + + void unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, + DAT::tdual_int_1d &indices,int nrecv, + ExecutionSpace space) override; + struct params_qeq{ KOKKOS_INLINE_FUNCTION params_qeq() {chi=0;eta=0;gamma=0;}; @@ -237,10 +254,13 @@ class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase { DupScatterView dup_o; NonDupScatterView ndup_o; - int iswap; + int iswap,nsend; int first; typename AT::t_int_2d d_sendlist; - typename AT::t_xfloat_1d_um d_buf; + typename AT::t_xfloat_1d d_buf; + typename AT::t_int_1d d_copylist; + typename AT::t_int_1d d_indices; + typename AT::t_int_1d d_exchange_sendlist; void init_shielding_k(); void init_hist(); @@ -260,14 +280,15 @@ class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase { void grow_arrays(int) override; void copy_arrays(int, int, int) override; + void sort_kokkos(Kokkos::BinSort &Sorter) override; int pack_exchange(int, double *) override; int unpack_exchange(int, double *) override; void get_chi_field() override; }; template -struct FixQEqReaxFFKokkosNumNeighFunctor { - typedef DeviceType device_type; +struct FixQEqReaxFFKokkosNumNeighFunctor { + typedef DeviceType device_type; typedef int value_type; FixQEqReaxFFKokkos c; FixQEqReaxFFKokkosNumNeighFunctor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 963fb32a1a..ac1821e142 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -74,23 +74,17 @@ FixRxKokkos::FixRxKokkos(LAMMPS *lmp, int narg, char **arg) : datamask_modify = EMPTY_MASK; k_error_flag = DAT::tdual_int_scalar("FixRxKokkos::k_error_flag"); - - //printf("Inside FixRxKokkos::FixRxKokkos\n"); } template FixRxKokkos::~FixRxKokkos() { - //printf("Inside FixRxKokkos::~FixRxKokkos copymode= %d\n", copymode); if (copymode) return; if (localTempFlag) memoryKK->destroy_kokkos(k_dpdThetaLocal, dpdThetaLocal); memoryKK->destroy_kokkos(k_sumWeights, sumWeights); - //memoryKK->destroy_kokkos(k_sumWeights); - - //delete [] scratchSpace; memoryKK->destroy_kokkos(d_scratchSpace); memoryKK->destroy_kokkos(k_cutsq); @@ -147,7 +141,6 @@ void FixRxKokkos::init() template void FixRxKokkos::init_list(int, class NeighList* ptr) { - //printf("Inside FixRxKokkos::init_list\n"); this->list = ptr; } @@ -551,7 +544,6 @@ void FixRxKokkos::k_rkf45(const int neq, const double t_stop, Vector nfe += 6; if (maxIters && nit > maxIters) { - //fprintf(stderr,"atom[%d] took too many iterations in rkf45 %d %e %e\n", id, nit, t, t_stop); counter.nFails ++; break; // We should set an error here so that the solution is not used! @@ -562,8 +554,6 @@ void FixRxKokkos::k_rkf45(const int neq, const double t_stop, Vector counter.nSteps += nst; counter.nIters += nit; counter.nFuncs += nfe; - - //printf("id= %d nst= %d nit= %d\n", id, nst, nit); } /* ---------------------------------------------------------------------- */ @@ -733,9 +723,6 @@ int FixRxKokkos::rkf45_h0(const int neq, const double t, const doubl yddnrm = sqrt( yddnrm / double(neq) ); - //std::cout << "iter " << _iter << " hg " << hg << " y'' " << yddnrm << std::endl; - //std::cout << "ydot " << ydot[neq-1] << std::endl; - // should we accept this? if (hnew_is_ok || iter == max_iters) { hnew = hg; @@ -760,8 +747,6 @@ int FixRxKokkos::rkf45_h0(const int neq, const double t, const doubl hnew_is_ok = true; } - //printf("iter=%d, yddnrw=%e, hnew=%e, hmin=%e, hmax=%e\n", iter, yddnrm, hnew, hmin, hmax); - hg = hnew; iter ++; } @@ -805,13 +790,9 @@ void FixRxKokkos::rkf45(const int neq, const double t_stop, double * double t = 0.0; if (h < h_min) { - //fprintf(stderr,"hin not implemented yet\n"); - //exit(-1); nfe = rkf45_h0 (neq, t, t_stop, h_min, h_max, h, y, rwork, v_param); } - //printf("t= %e t_stop= %e h= %e\n", t, t_stop, h); - // Integrate until we reach the end time. while (fabs(t - t_stop) > tround) { double *yout = rwork; @@ -865,7 +846,6 @@ void FixRxKokkos::rkf45(const int neq, const double t_stop, double * nfe += 6; if (maxIters && nit > maxIters) { - //fprintf(stderr,"atom[%d] took too many iterations in rkf45 %d %e %e\n", id, nit, t, t_stop); counter.nFails ++; break; // We should set an error here so that the solution is not used! @@ -876,8 +856,6 @@ void FixRxKokkos::rkf45(const int neq, const double t_stop, double * counter.nSteps += nst; counter.nIters += nit; counter.nFuncs += nfe; - - //printf("id= %d nst= %d nit= %d\n", id, nst, nit); } /* ---------------------------------------------------------------------- */ @@ -902,9 +880,6 @@ int FixRxKokkos::rhs_dense(double /*t*/, const double *y, double *dy double *rxnRateLaw = userData->rxnRateLaw; double *kFor = userData->kFor; - //const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; - //const int nspecies = atom->nspecies_dpd; - for (int ispecies=0; ispecies::rhs_dense(double /*t*/, const double *y, double *dy for (int ispecies=0; ispecies::rhs_dense(double /*t*/, const double *y, double *dy for (int jrxn=0; jrxn::rhs_sparse(double /*t*/, const double *y, double *d { UserRHSData *userData = (UserRHSData *) v_params; - //const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; - #define kFor (userData->kFor) #define kRev (nullptr) #define rxnRateLaw (userData->rxnRateLaw) @@ -964,7 +935,6 @@ int FixRxKokkos::rhs_sparse(double /*t*/, const double *y, double *d for (int kk = 1; kk < maxReactants; ++kk) { const int k = nuk(i,kk); if (k == SparseKinetics_invalidIndex) break; - //if (k != SparseKinetics_invalidIndex) rxnRateLawForward *= powint( conc[k], inu(i,kk) ); } } else { @@ -972,7 +942,6 @@ int FixRxKokkos::rhs_sparse(double /*t*/, const double *y, double *d for (int kk = 1; kk < maxReactants; ++kk) { const int k = nuk(i,kk); if (k == SparseKinetics_invalidIndex) break; - //if (k != SparseKinetics_invalidIndex) rxnRateLawForward *= pow( conc[k], nu(i,kk) ); } } @@ -991,7 +960,6 @@ int FixRxKokkos::rhs_sparse(double /*t*/, const double *y, double *d for (int kk = 1; kk < maxReactants; ++kk) { const int k = nuk(i,kk); if (k == SparseKinetics_invalidIndex) break; - //if (k != SparseKinetics_invalidIndex) dydt[k] -= nu(i,kk) * rxnRateLaw[i]; } @@ -1000,7 +968,6 @@ int FixRxKokkos::rhs_sparse(double /*t*/, const double *y, double *d for (int kk = maxReactants+1; kk < maxSpecies; ++kk) { const int k = nuk(i,kk); if (k == SparseKinetics_invalidIndex) break; - //if (k != SparseKinetics_invalidIndex) dydt[k] += nu(i,kk) * rxnRateLaw[i]; } } @@ -1048,9 +1015,6 @@ int FixRxKokkos::k_rhs_dense(double /*t*/, const VectorType& y, Vect #define rxnRateLaw (userData.rxnRateLaw) #define kFor (userData.kFor ) - //const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; - //const int nspecies = atom->nspecies_dpd; - for (int ispecies=0; ispecies::k_rhs_dense(double /*t*/, const VectorType& y, Vect for (int ispecies=0; ispecies::k_rhs_dense(double /*t*/, const VectorType& y, Vect for (int jrxn=0; jrxn::k_rhs_sparse(double /*t*/, const VectorType& y, Vec for (int kk = 1; kk < maxReactants; ++kk) { const int k = nuk(i,kk); if (k == SparseKinetics_invalidIndex) break; - //if (k != SparseKinetics_invalidIndex) rxnRateLawForward *= powint( conc[k], inu(i,kk) ); } } else { @@ -1119,7 +1080,6 @@ int FixRxKokkos::k_rhs_sparse(double /*t*/, const VectorType& y, Vec for (int kk = 1; kk < maxReactants; ++kk) { const int k = nuk(i,kk); if (k == SparseKinetics_invalidIndex) break; - //if (k != SparseKinetics_invalidIndex) rxnRateLawForward *= pow( conc[k], nu(i,kk) ); } } @@ -1138,7 +1098,6 @@ int FixRxKokkos::k_rhs_sparse(double /*t*/, const VectorType& y, Vec for (int kk = 1; kk < maxReactants; ++kk) { const int k = nuk(i,kk); if (k == SparseKinetics_invalidIndex) break; - //if (k != SparseKinetics_invalidIndex) dydt[k] -= nu(i,kk) * rxnRateLaw[i]; } @@ -1147,7 +1106,6 @@ int FixRxKokkos::k_rhs_sparse(double /*t*/, const VectorType& y, Vec for (int kk = maxReactants+1; kk < maxSpecies; ++kk) { const int k = nuk(i,kk); if (k == SparseKinetics_invalidIndex) break; - //if (k != SparseKinetics_invalidIndex) dydt[k] += nu(i,kk) * rxnRateLaw[i]; } } @@ -1215,8 +1173,6 @@ void FixRxKokkos::operator()(SolverType, const int &i) const template void FixRxKokkos::create_kinetics_data() { - //printf("Inside FixRxKokkos::create_kinetics_data\n"); - memoryKK->create_kokkos( d_kineticsData.Arr, h_kineticsData.Arr, nreactions, "KineticsType::Arr"); memoryKK->create_kokkos( d_kineticsData.nArr, h_kineticsData.nArr, nreactions, "KineticsType::nArr"); memoryKK->create_kokkos( d_kineticsData.Ea, h_kineticsData.Ea, nreactions, "KineticsType::Ea"); @@ -1296,8 +1252,6 @@ void FixRxKokkos::create_kinetics_data() template void FixRxKokkos::setup_pre_force(int vflag) { - //printf("Inside FixRxKokkos::setup_pre_force restartFlag= %d\n", my_restartFlag); - if (my_restartFlag) my_restartFlag = 0; else @@ -1309,8 +1263,6 @@ void FixRxKokkos::setup_pre_force(int vflag) template void FixRxKokkos::pre_force(int vflag) { - //printf("Inside FixRxKokkos::pre_force localTempFlag= %d\n", localTempFlag); - this->solve_reactions( vflag, true ); } @@ -1407,8 +1359,6 @@ void FixRxKokkos::operator()(Tag_FixRxKokkos_solveSystems void FixRxKokkos::solve_reactions(const int /*vflag*/, const bool isPreForce) { - //printf("Inside FixRxKokkos::solve_reactions localTempFlag= %d isPreForce= %s\n", localTempFlag, isPreForce ? "True" : "false"); - copymode = 1; if (update_kinetics_data) @@ -1416,7 +1366,6 @@ void FixRxKokkos::solve_reactions(const int /*vflag*/, const bool is //TimerType timer_start = getTimeStamp(); - //const int nlocal = atom->nlocal; this->nlocal = atom->nlocal; const int nghost = atom->nghost; const int newton_pair = force->newton_pair; @@ -1477,9 +1426,6 @@ void FixRxKokkos::solve_reactions(const int /*vflag*/, const bool is // ... // Local references to the atomKK objects. - //typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); - //typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); - //typename ArrayTypes::t_int_1d d_mask = atomKK->k_mask.view(); this->d_dpdTheta = atomKK->k_dpdTheta.view(); this->d_dvector = atomKK->k_dvector.view(); this->d_mask = atomKK->k_mask.view(); @@ -1488,8 +1434,6 @@ void FixRxKokkos::solve_reactions(const int /*vflag*/, const bool is atomKK->sync( execution_space, MASK_MASK | DVECTOR_MASK | DPDTHETA_MASK ); // Set some constants outside of the parallel_for - //const double boltz = force->boltz; - //const double t_stop = update->dt; // DPD time-step and integration length. this->boltz = force->boltz; this->t_stop = update->dt; // DPD time-step and integration length. @@ -1505,13 +1449,6 @@ void FixRxKokkos::solve_reactions(const int /*vflag*/, const bool is d_diagnosticCounterPerODEnFuncs = k_diagnosticCounterPerODEnFuncs.template view(); Kokkos::parallel_for ( Kokkos::RangePolicy(0,nlocal), *this); - //Kokkos::parallel_for ( nlocal, - // LAMMPS_LAMBDA(const int i) - // { - // d_diagnosticCounterPerODEnSteps(i) = 0; - // d_diagnosticCounterPerODEnFuncs(i) = 0; - // } - // ); } // Error flag for any failures. @@ -1523,116 +1460,17 @@ void FixRxKokkos::solve_reactions(const int /*vflag*/, const bool is k_error_flag.template sync(); // Create scratch array space. - //const size_t scratchSpaceSize = (8*nspecies + 2*nreactions); this->scratchSpaceSize = (8*nspecies + 2*nreactions); - //double *scratchSpace = new double[ scratchSpaceSize * nlocal ]; - //typename ArrayTypes::t_double_1d d_scratchSpace("d_scratchSpace", scratchSpaceSize * nlocal); if (nlocal*scratchSpaceSize > d_scratchSpace.extent(0)) { memoryKK->destroy_kokkos (d_scratchSpace); memoryKK->create_kokkos (d_scratchSpace, nlocal*scratchSpaceSize, "FixRxKokkos::d_scratchSpace"); } -#if 0 - Kokkos::parallel_reduce( nlocal, LAMMPS_LAMBDA(int i, CounterType &counter) - { - if (d_mask(i) & groupbit) - { - //double *y = new double[8*nspecies]; - //double *rwork = y + nspecies; - - //StridedArrayType _y( y ); - //StridedArrayType _rwork( rwork ); - - StridedArrayType y( d_scratchSpace.data() + scratchSpaceSize * i ); - StridedArrayType rwork( &y[nspecies] ); - - //UserRHSData userData; - //userData.kFor = new double[nreactions]; - //userData.rxnRateLaw = new double[nreactions]; - - //UserRHSDataKokkos<1> userDataKokkos; - //userDataKokkos.kFor.m_data = userData.kFor; - //userDataKokkos.rxnRateLaw.m_data = userData.rxnRateLaw; - - UserRHSDataKokkos<1> userData; - userData.kFor.m_data = &( rwork[7*nspecies] ); - userData.rxnRateLaw.m_data = &( userData.kFor[ nreactions ] ); - - CounterType counter_i; - - const double theta = (localTempFlag) ? d_dpdThetaLocal(i) : d_dpdTheta(i); - - //Compute the reaction rate constants - for (int irxn = 0; irxn < nreactions; irxn++) - { - if (setRatesToZero) - userData.kFor[irxn] = 0.0; - else - { - userData.kFor[irxn] = d_kineticsData.Arr(irxn) * - pow(theta, d_kineticsData.nArr(irxn)) * - exp(-d_kineticsData.Ea(irxn) / boltz / theta); - } - } - - // Update ConcOld and initialize the ODE solution vector y[]. - for (int ispecies = 0; ispecies < nspecies; ispecies++) - { - const double tmp = d_dvector(ispecies, i); - d_dvector(ispecies+nspecies, i) = tmp; - y[ispecies] = tmp; - } - - // Solver the ODE system. - if (odeIntegrationFlag == ODE_LAMMPS_RK4) - { - k_rk4(t_stop, y, rwork, userData); - } - else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) - { - k_rkf45(nspecies, t_stop, y, rwork, userData, counter_i); - - if (diagnosticFrequency == 1) - { - d_diagnosticCounterPerODEnSteps(i) = counter_i.nSteps; - d_diagnosticCounterPerODEnFuncs(i) = counter_i.nFuncs; - } - } - - // Store the solution back in dvector. - for (int ispecies = 0; ispecies < nspecies; ispecies++) - { - if (y[ispecies] < -1.0e-10) - { - //error->one(FLERR,"Computed concentration in RK solver is < -1.0e-10"); - k_error_flag.template view()() = 2; - // This should be an atomic update. - } - else if (y[ispecies] < MY_EPSILON) - y[ispecies] = 0.0; - - d_dvector(ispecies,i) = y[ispecies]; - } - - //delete [] y; - //delete [] userData.kFor; - //delete [] userData.rxnRateLaw; - - // Update the iteration statistics counter. Is this unique for each iteration? - counter += counter_i; - - } // if - } // parallel_for lambda-body - - , TotalCounters // reduction value for all iterations. - ); -#else if (setRatesToZero) Kokkos::parallel_reduce( Kokkos::RangePolicy >(0,nlocal), *this, TotalCounters); else Kokkos::parallel_reduce( Kokkos::RangePolicy >(0,nlocal), *this, TotalCounters); -#endif TimerType timer_ODE = getTimeStamp(); @@ -1652,16 +1490,8 @@ void FixRxKokkos::solve_reactions(const int /*vflag*/, const bool is atomKK->modified ( Host, DVECTOR_MASK ); - //TimerType timer_stop = getTimeStamp(); - double time_ODE = getElapsedTime(timer_localTemperature, timer_ODE); - //printf("me= %d kokkos total= %g temp= %g ode= %g comm= %g nlocal= %d nfc= %d %d\n", comm->me, - // getElapsedTime(timer_start, timer_stop), - // getElapsedTime(timer_start, timer_localTemperature), - // getElapsedTime(timer_localTemperature, timer_ODE), - // getElapsedTime(timer_ODE, timer_stop), nlocal, TotalCounters.nFuncs, TotalCounters.nSteps); - // Warn the user if a failure was detected in the ODE solver. if (TotalCounters.nFails > 0) { char sbuf[128]; @@ -1731,7 +1561,6 @@ void FixRxKokkos::odeDiagnostics() // Compute counters per dpd time-step. for (int i = 0; i < numCounters; ++i) { my_vals[i] = this->diagnosticCounter[i] / nTimes; - //printf("my sum[%d] = %f %d\n", i, my_vals[i], comm->me); } MPI_Allreduce (my_vals, sums, numCounters, MPI_DOUBLE, MPI_SUM, world); @@ -1770,7 +1599,6 @@ void FixRxKokkos::odeDiagnostics() double my_max[numCounters], my_min[numCounters]; - //const int nlocal = atom->nlocal; nlocal = atom->nlocal; HAT::t_int_1d h_mask = atomKK->k_mask.h_view; @@ -1980,9 +1808,6 @@ template template void FixRxKokkos::computeLocalTemperature() { - //typename ArrayTypes::t_x_array_randomread d_x = atomKK->k_x.view(); - //typename ArrayTypes::t_int_1d_randomread d_type = atomKK->k_type.view(); - //typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); d_x = atomKK->k_x.view(); d_type = atomKK->k_type.view(); d_dpdTheta = atomKK->k_dpdTheta.view(); @@ -1993,21 +1818,9 @@ void FixRxKokkos::computeLocalTemperature() nlocal = atom->nlocal; const int nghost = atom->nghost; - //printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag, NEIGHFLAG, nlocal, nghost); - - // Pull from pairDPDE. The pairDPDEKK objects are protected so recreate here for now. - //pairDPDEKK->k_cutsq.template sync(); - //typename ArrayTypes::t_ffloat_2d d_cutsq = pairDPDEKK->k_cutsq.template view::tdual_ffloat_2d k_cutsq; - //typename ArrayTypes::t_ffloat_2d d_cutsq; - //double **h_cutsq; - { const int ntypes = atom->ntypes; - //memoryKK->create_kokkos (k_cutsq, h_cutsq, ntypes+1, ntypes+1, "pair:cutsq"); if (ntypes+1 > (int) k_cutsq.extent(0)) { memoryKK->destroy_kokkos (k_cutsq); memoryKK->create_kokkos (k_cutsq, ntypes+1, ntypes+1, "FixRxKokkos::k_cutsq"); @@ -2028,7 +1841,6 @@ void FixRxKokkos::computeLocalTemperature() // Initialize the local temperature weight array int sumWeightsCt = nlocal + (NEWTON_PAIR ? nghost : 0); - //memoryKK->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); if (sumWeightsCt > (int)k_sumWeights.template view().extent(0)) { memoryKK->destroy_kokkos(k_sumWeights, sumWeights); memoryKK->create_kokkos (k_sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); @@ -2036,14 +1848,6 @@ void FixRxKokkos::computeLocalTemperature() h_sumWeights = k_sumWeights.h_view; } - // Initialize the accumulator to zero ... - //Kokkos::parallel_for (sumWeightsCt, - // LAMMPS_LAMBDA(const int i) - // { - // d_sumWeights(i) = 0.0; - // } - // ); - Kokkos::parallel_for (Kokkos::RangePolicy(0, sumWeightsCt), *this); // Local list views. (This isn't working!) @@ -2051,9 +1855,6 @@ void FixRxKokkos::computeLocalTemperature() if (!list->kokkos) error->one(FLERR,"list is not a Kokkos list\n"); - //typename ArrayTypes::t_neighbors_2d d_neighbors = k_list->d_neighbors; - //typename ArrayTypes::t_int_1d d_ilist = k_list->d_ilist; - //typename ArrayTypes::t_int_1d d_numneigh = k_list->d_numneigh; d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; d_numneigh = k_list->d_numneigh; @@ -2067,7 +1868,6 @@ void FixRxKokkos::computeLocalTemperature() { // Create an atomic view of sumWeights and dpdThetaLocal. Only needed // for Half/thread scenarios. - //typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, typename KKDevice::value, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType; typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, typename KKDevice::value, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType; AtomicViewType a_dpdThetaLocal = d_dpdThetaLocal; @@ -2174,8 +1974,6 @@ void FixRxKokkos::computeLocalTemperature() template int FixRxKokkos::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { - //printf("inside FixRxKokkos::pack_forward_comm %d\n", comm->me); - HAT::t_float_2d h_dvector = atomKK->k_dvector.h_view; int m = 0; @@ -2186,9 +1984,6 @@ int FixRxKokkos::pack_forward_comm(int n, int *list, double *buf, in buf[m++] = h_dvector(ispecies+nspecies,jj); } } - - //printf("done with FixRxKokkos::pack_forward_comm %d\n", comm->me); - return m; } @@ -2197,8 +1992,6 @@ int FixRxKokkos::pack_forward_comm(int n, int *list, double *buf, in template void FixRxKokkos::unpack_forward_comm(int n, int first, double *buf) { - //printf("inside FixRxKokkos::unpack_forward_comm %d\n", comm->me); - HAT::t_float_2d h_dvector = atomKK->k_dvector.h_view; const int last = first + n ; @@ -2209,8 +2002,6 @@ void FixRxKokkos::unpack_forward_comm(int n, int first, double *buf) h_dvector(ispecies+nspecies,ii) = buf[m++]; } } - - //printf("done with FixRxKokkos::unpack_forward_comm %d\n", comm->me); } /* ---------------------------------------------------------------------- */ @@ -2218,7 +2009,6 @@ void FixRxKokkos::unpack_forward_comm(int n, int first, double *buf) template int FixRxKokkos::pack_reverse_comm(int n, int first, double *buf) { - //printf("inside FixRxKokkos::pack_reverse_comm %d %d %d\n", comm->me, first, n); // Sync the host view. k_dpdThetaLocal.template sync(); k_sumWeights. template sync(); @@ -2230,8 +2020,6 @@ int FixRxKokkos::pack_reverse_comm(int n, int first, double *buf) buf[m++] = h_dpdThetaLocal(i); buf[m++] = h_sumWeights(i); } - //printf("done with FixRxKokkos::pack_reverse_comm %d\n", comm->me); - return m; } @@ -2240,7 +2028,6 @@ int FixRxKokkos::pack_reverse_comm(int n, int first, double *buf) template void FixRxKokkos::unpack_reverse_comm(int n, int *list, double *buf) { - // printf("inside FixRxKokkos::unpack_reverse_comm %d\n", comm->me); int m = 0; for (int i = 0; i < n; i++) { const int j = list[i]; @@ -2252,8 +2039,6 @@ void FixRxKokkos::unpack_reverse_comm(int n, int *list, double *buf) // Signal that the host view has been modified. k_dpdThetaLocal.template modify(); k_sumWeights. template modify(); - - // printf("done with FixRxKokkos::unpack_reverse_comm %d\n", comm->me); } namespace LAMMPS_NS { diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index fba67de7bd..8633d665b3 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -59,15 +59,6 @@ struct s_CounterType nFails += rhs.nFails; return *this; } - - KOKKOS_INLINE_FUNCTION - void operator+=(const volatile s_CounterType &rhs) volatile - { - nSteps += rhs.nSteps; - nIters += rhs.nIters; - nFuncs += rhs.nFuncs; - nFails += rhs.nFails; - } }; typedef struct s_CounterType CounterType; diff --git a/src/KOKKOS/fix_setforce_kokkos.h b/src/KOKKOS/fix_setforce_kokkos.h index 4ed2cc5f0e..e723f9c7d6 100644 --- a/src/KOKKOS/fix_setforce_kokkos.h +++ b/src/KOKKOS/fix_setforce_kokkos.h @@ -41,13 +41,6 @@ struct s_double_3 { d2 += rhs.d2; return *this; } - - KOKKOS_INLINE_FUNCTION - void operator+=(const volatile s_double_3 &rhs) volatile { - d0 += rhs.d0; - d1 += rhs.d1; - d2 += rhs.d2; - } }; typedef s_double_3 double_3; diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp index 109b1c69b5..1ea3ed1c5a 100644 --- a/src/KOKKOS/fix_shake_kokkos.cpp +++ b/src/KOKKOS/fix_shake_kokkos.cpp @@ -53,7 +53,8 @@ FixShakeKokkos::FixShakeKokkos(LAMMPS *lmp, int narg, char **arg) : FixShake(lmp, narg, arg) { kokkosable = 1; - forward_comm_device = 1; + forward_comm_device = exchange_comm_device = sort_device = 1; + maxexchange = 9; atomKK = (AtomKokkos *)atom; execution_space = ExecutionSpaceFromDevice::space; @@ -74,7 +75,7 @@ FixShakeKokkos::FixShakeKokkos(LAMMPS *lmp, int narg, char **arg) : grow_arrays(nmax); - for (int i = 0; i < nmax; i++) { + for (int i = 0; i < atom->nlocal; i++) { k_shake_flag.h_view[i] = shake_flag_tmp[i]; k_shake_atom.h_view(i,0) = shake_atom_tmp[i][0]; k_shake_atom.h_view(i,1) = shake_atom_tmp[i][1]; @@ -106,6 +107,9 @@ FixShakeKokkos::FixShakeKokkos(LAMMPS *lmp, int narg, char **arg) : h_error_flag = Kokkos::subview(h_scalars,0); h_nlist = Kokkos::subview(h_scalars,1); + d_count = typename AT::t_int_scalar("fix_shake:count"); + h_count = Kokkos::create_mirror_view(d_count); + memory->destroy(shake_flag_tmp); memory->destroy(shake_atom_tmp); memory->destroy(shake_type_tmp); @@ -144,6 +148,7 @@ FixShakeKokkos::~FixShakeKokkos() memoryKK->destroy_kokkos(k_shake_type,shake_type); memoryKK->destroy_kokkos(k_xshake,xshake); memoryKK->destroy_kokkos(k_list,list); + memoryKK->destroy_kokkos(k_closest_list,closest_list); memoryKK->destroy_kokkos(k_vatom,vatom); } @@ -204,13 +209,10 @@ void FixShakeKokkos::pre_neighbor() // local copies of atom quantities // used by SHAKE until next re-neighboring + atomKK->sync(execution_space,X_MASK); + ebond = 0.0; - x = atom->x; - v = atom->v; - f = atom->f; - mass = atom->mass; - rmass = atom->rmass; - type = atom->type; + d_x = atomKK->k_x.view(); nlocal = atom->nlocal; map_style = atom->map_style; @@ -227,10 +229,14 @@ void FixShakeKokkos::pre_neighbor() // extend size of SHAKE list if necessary if (nlocal > maxlist) { - maxlist = nlocal; + maxlist = atom->nmax; memoryKK->destroy_kokkos(k_list,list); memoryKK->create_kokkos(k_list,list,maxlist,"shake:list"); d_list = k_list.view(); + + memoryKK->destroy_kokkos(k_closest_list,closest_list); + memoryKK->create_kokkos(k_closest_list,closest_list,maxlist,4,"shake:closest_list"); + d_closest_list = k_closest_list.view(); } // Atom Map @@ -244,60 +250,21 @@ void FixShakeKokkos::pre_neighbor() k_map_hash = atomKK->k_map_hash; } + atomKK->k_sametag.sync(); + d_sametag = atomKK->k_sametag.view(); + // build list of SHAKE clusters I compute Kokkos::deep_copy(d_scalars,0); - { - // local variables for lambda capture + copymode = 1; - auto d_shake_flag = this->d_shake_flag; - auto d_shake_atom = this->d_shake_atom; - auto d_list = this->d_list; - auto d_error_flag = this->d_error_flag; - auto d_nlist = this->d_nlist; - auto map_style = atom->map_style; - auto k_map_array = this->k_map_array; - auto k_map_hash = this->k_map_hash; + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); - Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal), - LAMMPS_LAMBDA(const int& i) { - if (d_shake_flag[i]) { - if (d_shake_flag[i] == 2) { - const int atom1 = AtomKokkos::map_kokkos(d_shake_atom(i,0),map_style,k_map_array,k_map_hash); - const int atom2 = AtomKokkos::map_kokkos(d_shake_atom(i,1),map_style,k_map_array,k_map_hash); - if (atom1 == -1 || atom2 == -1) { - d_error_flag() = 1; - } - if (i <= atom1 && i <= atom2) { - const int nlist = Kokkos::atomic_fetch_add(&d_nlist(),1); - d_list[nlist] = i; - } - } else if (d_shake_flag[i] % 2 == 1) { - const int atom1 = AtomKokkos::map_kokkos(d_shake_atom(i,0),map_style,k_map_array,k_map_hash); - const int atom2 = AtomKokkos::map_kokkos(d_shake_atom(i,1),map_style,k_map_array,k_map_hash); - const int atom3 = AtomKokkos::map_kokkos(d_shake_atom(i,2),map_style,k_map_array,k_map_hash); - if (atom1 == -1 || atom2 == -1 || atom3 == -1) - d_error_flag() = 1; - if (i <= atom1 && i <= atom2 && i <= atom3) { - const int nlist = Kokkos::atomic_fetch_add(&d_nlist(),1); - d_list[nlist] = i; - } - } else { - const int atom1 = AtomKokkos::map_kokkos(d_shake_atom(i,0),map_style,k_map_array,k_map_hash); - const int atom2 = AtomKokkos::map_kokkos(d_shake_atom(i,1),map_style,k_map_array,k_map_hash); - const int atom3 = AtomKokkos::map_kokkos(d_shake_atom(i,2),map_style,k_map_array,k_map_hash); - const int atom4 = AtomKokkos::map_kokkos(d_shake_atom(i,3),map_style,k_map_array,k_map_hash); - if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) - d_error_flag() = 1; - if (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4) { - const int nlist = Kokkos::atomic_fetch_add(&d_nlist(),1); - d_list[nlist] = i; - } - } - } - }); - } + copymode = 0; + + k_list.modify(); + k_closest_list.modify(); Kokkos::deep_copy(h_scalars,d_scalars); nlist = h_nlist(); @@ -308,6 +275,65 @@ void FixShakeKokkos::pre_neighbor() } } +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixShakeKokkos::operator()(TagFixShakePreNeighbor, const int &i) const { + if (d_shake_flag[i]) { + if (d_shake_flag[i] == 2) { + int atom1 = AtomKokkos::map_kokkos(d_shake_atom(i,0),map_style,k_map_array,k_map_hash); + int atom2 = AtomKokkos::map_kokkos(d_shake_atom(i,1),map_style,k_map_array,k_map_hash); + if (atom1 == -1 || atom2 == -1) { + d_error_flag() = 1; + } + atom1 = closest_image(i, atom1); + atom2 = closest_image(i, atom2); + if (i <= atom1 && i <= atom2) { + const int nlist = Kokkos::atomic_fetch_add(&d_nlist(),1); + d_list[nlist] = i; + d_closest_list(nlist,0) = atom1; + d_closest_list(nlist,1) = atom2; + } + } else if (d_shake_flag[i] % 2 == 1) { + int atom1 = AtomKokkos::map_kokkos(d_shake_atom(i,0),map_style,k_map_array,k_map_hash); + int atom2 = AtomKokkos::map_kokkos(d_shake_atom(i,1),map_style,k_map_array,k_map_hash); + int atom3 = AtomKokkos::map_kokkos(d_shake_atom(i,2),map_style,k_map_array,k_map_hash); + if (atom1 == -1 || atom2 == -1 || atom3 == -1) + d_error_flag() = 1; + atom1 = closest_image(i, atom1); + atom2 = closest_image(i, atom2); + atom3 = closest_image(i, atom3); + if (i <= atom1 && i <= atom2 && i <= atom3) { + const int nlist = Kokkos::atomic_fetch_add(&d_nlist(),1); + d_list[nlist] = i; + d_closest_list(nlist,0) = atom1; + d_closest_list(nlist,1) = atom2; + d_closest_list(nlist,2) = atom3; + } + } else { + int atom1 = AtomKokkos::map_kokkos(d_shake_atom(i,0),map_style,k_map_array,k_map_hash); + int atom2 = AtomKokkos::map_kokkos(d_shake_atom(i,1),map_style,k_map_array,k_map_hash); + int atom3 = AtomKokkos::map_kokkos(d_shake_atom(i,2),map_style,k_map_array,k_map_hash); + int atom4 = AtomKokkos::map_kokkos(d_shake_atom(i,3),map_style,k_map_array,k_map_hash); + if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) + d_error_flag() = 1; + atom1 = closest_image(i, atom1); + atom2 = closest_image(i, atom2); + atom3 = closest_image(i, atom3); + atom4 = closest_image(i, atom4); + if (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4) { + const int nlist = Kokkos::atomic_fetch_add(&d_nlist(),1); + d_list[nlist] = i; + d_closest_list(nlist,0) = atom1; + d_closest_list(nlist,1) = atom2; + d_closest_list(nlist,2) = atom3; + d_closest_list(nlist,3) = atom4; + } + } + } +} + /* ---------------------------------------------------------------------- compute the force adjustment for SHAKE constraint ------------------------------------------------------------------------- */ @@ -339,22 +365,18 @@ void FixShakeKokkos::post_force(int vflag) atomKK->sync(execution_space,X_MASK|F_MASK|TYPE_MASK); k_shake_flag.sync(); - k_shake_atom.sync(); k_shake_type.sync(); + k_list.sync(); + k_closest_list.sync(); - if (update->ntimestep == next_output) { - atomKK->sync(Host,X_MASK); - k_shake_flag.sync_host(); - k_shake_atom.sync_host(); - k_shake_type.sync_host(); + if (update->ntimestep == next_output) stats(); - } // xshake = unconstrained move with current v,f // communicate results if necessary unconstrained_update(); - if (comm->nprocs > 1) comm->forward_comm(this); + comm->forward_comm(this); k_xshake.sync(); // virial setup @@ -369,7 +391,6 @@ void FixShakeKokkos::post_force(int vflag) d_vatom = k_vatom.template view(); } - neighflag = lmp->kokkos->neighflag; // FULL neighlist still needs atomics in fix shake @@ -397,8 +418,6 @@ void FixShakeKokkos::post_force(int vflag) Kokkos::deep_copy(d_error_flag,0); - update_domain_variables(); - EV_FLOAT ev; // loop over clusters to add constraint forces @@ -457,6 +476,26 @@ void FixShakeKokkos::post_force(int vflag) } } +/* ---------------------------------------------------------------------- + substitute shake constraints with very strong bonds +------------------------------------------------------------------------- */ + +template +void FixShakeKokkos::min_post_force(int vflag) +{ + // not yet ported to Kokkos + + atomKK->sync(Host,X_MASK | F_MASK); + k_shake_flag.sync_host(); + k_shake_type.sync_host(); + k_list.sync_host(); + k_closest_list.sync_host(); + + FixShake::min_post_force(vflag); + + atomKK->modified(Host,F_MASK); +} + /* ---------------------------------------------------------------------- */ template @@ -464,10 +503,10 @@ template KOKKOS_INLINE_FUNCTION void FixShakeKokkos::operator()(TagFixShakePostForce, const int &i, EV_FLOAT& ev) const { const int m = d_list[i]; - if (d_shake_flag[m] == 2) shake(m,ev); - else if (d_shake_flag[m] == 3) shake3(m,ev); - else if (d_shake_flag[m] == 4) shake4(m,ev); - else shake3angle(m,ev); + if (d_shake_flag[m] == 2) shake(i,ev); + else if (d_shake_flag[m] == 3) shake3(i,ev); + else if (d_shake_flag[m] == 4) shake4(i,ev); + else shake3angle(i,ev); } template @@ -485,7 +524,6 @@ void FixShakeKokkos::operator()(TagFixShakePostForce int FixShakeKokkos::dof(int igroup) { - d_mask = atomKK->k_mask.view(); d_tag = atomKK->k_tag.view(); nlocal = atom->nlocal; @@ -545,7 +583,6 @@ void FixShakeKokkos::unconstrained_update() else atomKK->sync(execution_space,X_MASK|V_MASK|F_MASK|TYPE_MASK); - k_shake_flag.sync(); k_xshake.sync(); @@ -593,12 +630,14 @@ void FixShakeKokkos::unconstrained_update() k_xshake.modify(); } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + calculate SHAKE constraint forces for size 2 cluster = single bond +------------------------------------------------------------------------- */ template template KOKKOS_INLINE_FUNCTION -void FixShakeKokkos::shake(int m, EV_FLOAT& ev) const +void FixShakeKokkos::shake(int ilist, EV_FLOAT& ev) const { // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial @@ -606,33 +645,30 @@ void FixShakeKokkos::shake(int m, EV_FLOAT& ev) const auto v_f = ScatterViewHelper,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto a_f = v_f.template access>(); - int nlist,list[2]; + int atomlist[2]; double v[6]; double invmass0,invmass1; // local atom IDs and constraint distances - int i0 = AtomKokkos::map_kokkos(d_shake_atom(m,0),map_style,k_map_array,k_map_hash); - int i1 = AtomKokkos::map_kokkos(d_shake_atom(m,1),map_style,k_map_array,k_map_hash); + int m = d_list[ilist]; + int i0 = d_closest_list(ilist,0); + int i1 = d_closest_list(ilist,1); double bond1 = d_bond_distance[d_shake_type(m,0)]; - // r01 = distance vec between atoms, with PBC + // r01 = distance vec between atoms double r01[3]; r01[0] = d_x(i0,0) - d_x(i1,0); r01[1] = d_x(i0,1) - d_x(i1,1); r01[2] = d_x(i0,2) - d_x(i1,2); - minimum_image(r01); - // s01 = distance vec after unconstrained update, with PBC - // use Domain::minimum_image_once(), not minimum_image() - // b/c xshake values might be huge, due to e.g. fix gcmc + // s01 = distance vec after unconstrained update double s01[3]; s01[0] = d_xshake(i0,0) - d_xshake(i1,0); s01[1] = d_xshake(i0,1) - d_xshake(i1,1); s01[2] = d_xshake(i0,2) - d_xshake(i1,2); - minimum_image_once(s01); // scalar distances between atoms @@ -689,9 +725,9 @@ void FixShakeKokkos::shake(int m, EV_FLOAT& ev) const } if (EVFLAG) { - nlist = 0; - if (i0 < nlocal) list[nlist++] = i0; - if (i1 < nlocal) list[nlist++] = i1; + int count = 0; + if (i0 < nlocal) atomlist[count++] = i0; + if (i1 < nlocal) atomlist[count++] = i1; v[0] = lamda*r01[0]*r01[0]; v[1] = lamda*r01[1]*r01[1]; @@ -700,16 +736,18 @@ void FixShakeKokkos::shake(int m, EV_FLOAT& ev) const v[4] = lamda*r01[0]*r01[2]; v[5] = lamda*r01[1]*r01[2]; - v_tally(ev,nlist,list,2.0,v); + v_tally(ev,count,atomlist,2.0,v); } } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + calculate SHAKE constraint forces for size 3 cluster = two bonds +------------------------------------------------------------------------- */ template template KOKKOS_INLINE_FUNCTION -void FixShakeKokkos::shake3(int m, EV_FLOAT& ev) const +void FixShakeKokkos::shake3(int ilist, EV_FLOAT& ev) const { // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial @@ -717,47 +755,42 @@ void FixShakeKokkos::shake3(int m, EV_FLOAT& ev) const auto v_f = ScatterViewHelper,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto a_f = v_f.template access>(); - int nlist,list[3]; + int atomlist[3]; double v[6]; double invmass0,invmass1,invmass2; // local atom IDs and constraint distances - int i0 = AtomKokkos::map_kokkos(d_shake_atom(m,0),map_style,k_map_array,k_map_hash); - int i1 = AtomKokkos::map_kokkos(d_shake_atom(m,1),map_style,k_map_array,k_map_hash); - int i2 = AtomKokkos::map_kokkos(d_shake_atom(m,2),map_style,k_map_array,k_map_hash); + int m = d_list[ilist]; + int i0 = d_closest_list(ilist,0); + int i1 = d_closest_list(ilist,1); + int i2 = d_closest_list(ilist,2); double bond1 = d_bond_distance[d_shake_type(m,0)]; double bond2 = d_bond_distance[d_shake_type(m,1)]; - // r01,r02 = distance vec between atoms, with PBC + // r01,r02 = distance vec between atoms double r01[3]; r01[0] = d_x(i0,0) - d_x(i1,0); r01[1] = d_x(i0,1) - d_x(i1,1); r01[2] = d_x(i0,2) - d_x(i1,2); - minimum_image(r01); double r02[3]; r02[0] = d_x(i0,0) - d_x(i2,0); r02[1] = d_x(i0,1) - d_x(i2,1); r02[2] = d_x(i0,2) - d_x(i2,2); - minimum_image(r02); - // s01,s02 = distance vec after unconstrained update, with PBC - // use Domain::minimum_image_once(), not minimum_image() - // b/c xshake values might be huge, due to e.g. fix gcmc + // s01,s02 = distance vec after unconstrained update double s01[3]; s01[0] = d_xshake(i0,0) - d_xshake(i1,0); s01[1] = d_xshake(i0,1) - d_xshake(i1,1); s01[2] = d_xshake(i0,2) - d_xshake(i1,2); - minimum_image_once(s01); double s02[3]; s02[0] = d_xshake(i0,0) - d_xshake(i2,0); s02[1] = d_xshake(i0,1) - d_xshake(i2,1); s02[2] = d_xshake(i0,2) - d_xshake(i2,2); - minimum_image_once(s02); // scalar distances between atoms @@ -871,10 +904,10 @@ void FixShakeKokkos::shake3(int m, EV_FLOAT& ev) const } if (EVFLAG) { - nlist = 0; - if (i0 < nlocal) list[nlist++] = i0; - if (i1 < nlocal) list[nlist++] = i1; - if (i2 < nlocal) list[nlist++] = i2; + int count = 0; + if (i0 < nlocal) atomlist[count++] = i0; + if (i1 < nlocal) atomlist[count++] = i1; + if (i2 < nlocal) atomlist[count++] = i2; v[0] = lamda01*r01[0]*r01[0] + lamda02*r02[0]*r02[0]; v[1] = lamda01*r01[1]*r01[1] + lamda02*r02[1]*r02[1]; @@ -883,16 +916,18 @@ void FixShakeKokkos::shake3(int m, EV_FLOAT& ev) const v[4] = lamda01*r01[0]*r01[2] + lamda02*r02[0]*r02[2]; v[5] = lamda01*r01[1]*r01[2] + lamda02*r02[1]*r02[2]; - v_tally(ev,nlist,list,3.0,v); + v_tally(ev,count,atomlist,3.0,v); } } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + calculate SHAKE constraint forces for size 4 cluster = three bonds +------------------------------------------------------------------------- */ template template KOKKOS_INLINE_FUNCTION -void FixShakeKokkos::shake4(int m, EV_FLOAT& ev) const +void FixShakeKokkos::shake4(int ilist, EV_FLOAT& ev) const { // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial @@ -900,61 +935,54 @@ void FixShakeKokkos::shake4(int m, EV_FLOAT& ev) const auto v_f = ScatterViewHelper,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto a_f = v_f.template access>(); - int nlist,list[4]; + int atomlist[4]; double v[6]; double invmass0,invmass1,invmass2,invmass3; // local atom IDs and constraint distances - int i0 = AtomKokkos::map_kokkos(d_shake_atom(m,0),map_style,k_map_array,k_map_hash); - int i1 = AtomKokkos::map_kokkos(d_shake_atom(m,1),map_style,k_map_array,k_map_hash); - int i2 = AtomKokkos::map_kokkos(d_shake_atom(m,2),map_style,k_map_array,k_map_hash); - int i3 = AtomKokkos::map_kokkos(d_shake_atom(m,3),map_style,k_map_array,k_map_hash); + int m = d_list[ilist]; + int i0 = d_closest_list(ilist,0); + int i1 = d_closest_list(ilist,1); + int i2 = d_closest_list(ilist,2); + int i3 = d_closest_list(ilist,3); double bond1 = d_bond_distance[d_shake_type(m,0)]; double bond2 = d_bond_distance[d_shake_type(m,1)]; double bond3 = d_bond_distance[d_shake_type(m,2)]; - // r01,r02,r03 = distance vec between atoms, with PBC + // r01,r02,r03 = distance vec between atoms double r01[3]; r01[0] = d_x(i0,0) - d_x(i1,0); r01[1] = d_x(i0,1) - d_x(i1,1); r01[2] = d_x(i0,2) - d_x(i1,2); - minimum_image(r01); double r02[3]; r02[0] = d_x(i0,0) - d_x(i2,0); r02[1] = d_x(i0,1) - d_x(i2,1); r02[2] = d_x(i0,2) - d_x(i2,2); - minimum_image(r02); double r03[3]; r03[0] = d_x(i0,0) - d_x(i3,0); r03[1] = d_x(i0,1) - d_x(i3,1); r03[2] = d_x(i0,2) - d_x(i3,2); - minimum_image(r03); - // s01,s02,s03 = distance vec after unconstrained update, with PBC - // use Domain::minimum_image_once(), not minimum_image() - // b/c xshake values might be huge, due to e.g. fix gcmc + // s01,s02,s03 = distance vec after unconstrained update double s01[3]; s01[0] = d_xshake(i0,0) - d_xshake(i1,0); s01[1] = d_xshake(i0,1) - d_xshake(i1,1); s01[2] = d_xshake(i0,2) - d_xshake(i1,2); - minimum_image_once(s01); double s02[3]; s02[0] = d_xshake(i0,0) - d_xshake(i2,0); s02[1] = d_xshake(i0,1) - d_xshake(i2,1); s02[2] = d_xshake(i0,2) - d_xshake(i2,2); - minimum_image_once(s02); double s03[3]; s03[0] = d_xshake(i0,0) - d_xshake(i3,0); s03[1] = d_xshake(i0,1) - d_xshake(i3,1); s03[2] = d_xshake(i0,2) - d_xshake(i3,2); - minimum_image_once(s03); // scalar distances between atoms @@ -1132,11 +1160,11 @@ void FixShakeKokkos::shake4(int m, EV_FLOAT& ev) const } if (EVFLAG) { - nlist = 0; - if (i0 < nlocal) list[nlist++] = i0; - if (i1 < nlocal) list[nlist++] = i1; - if (i2 < nlocal) list[nlist++] = i2; - if (i3 < nlocal) list[nlist++] = i3; + int count = 0; + if (i0 < nlocal) atomlist[count++] = i0; + if (i1 < nlocal) atomlist[count++] = i1; + if (i2 < nlocal) atomlist[count++] = i2; + if (i3 < nlocal) atomlist[count++] = i3; v[0] = lamda01*r01[0]*r01[0]+lamda02*r02[0]*r02[0]+lamda03*r03[0]*r03[0]; v[1] = lamda01*r01[1]*r01[1]+lamda02*r02[1]*r02[1]+lamda03*r03[1]*r03[1]; @@ -1145,16 +1173,18 @@ void FixShakeKokkos::shake4(int m, EV_FLOAT& ev) const v[4] = lamda01*r01[0]*r01[2]+lamda02*r02[0]*r02[2]+lamda03*r03[0]*r03[2]; v[5] = lamda01*r01[1]*r01[2]+lamda02*r02[1]*r02[2]+lamda03*r03[1]*r03[2]; - v_tally(ev,nlist,list,4.0,v); + v_tally(ev,count,atomlist,4.0,v); } } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + calculate SHAKE constraint forces for size 3 cluster = two bonds + angle +------------------------------------------------------------------------- */ template template KOKKOS_INLINE_FUNCTION -void FixShakeKokkos::shake3angle(int m, EV_FLOAT& ev) const +void FixShakeKokkos::shake3angle(int ilist, EV_FLOAT& ev) const { // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial @@ -1162,60 +1192,53 @@ void FixShakeKokkos::shake3angle(int m, EV_FLOAT& ev) const auto v_f = ScatterViewHelper,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto a_f = v_f.template access>(); - int nlist,list[3]; + int atomlist[3]; double v[6]; double invmass0,invmass1,invmass2; // local atom IDs and constraint distances - int i0 = AtomKokkos::map_kokkos(d_shake_atom(m,0),map_style,k_map_array,k_map_hash); - int i1 = AtomKokkos::map_kokkos(d_shake_atom(m,1),map_style,k_map_array,k_map_hash); - int i2 = AtomKokkos::map_kokkos(d_shake_atom(m,2),map_style,k_map_array,k_map_hash); + int m = d_list[ilist]; + int i0 = d_closest_list(ilist,0); + int i1 = d_closest_list(ilist,1); + int i2 = d_closest_list(ilist,2); double bond1 = d_bond_distance[d_shake_type(m,0)]; double bond2 = d_bond_distance[d_shake_type(m,1)]; double bond12 = d_angle_distance[d_shake_type(m,2)]; - // r01,r02,r12 = distance vec between atoms, with PBC + // r01,r02,r12 = distance vec between atoms double r01[3]; r01[0] = d_x(i0,0) - d_x(i1,0); r01[1] = d_x(i0,1) - d_x(i1,1); r01[2] = d_x(i0,2) - d_x(i1,2); - minimum_image(r01); double r02[3]; r02[0] = d_x(i0,0) - d_x(i2,0); r02[1] = d_x(i0,1) - d_x(i2,1); r02[2] = d_x(i0,2) - d_x(i2,2); - minimum_image(r02); double r12[3]; r12[0] = d_x(i1,0) - d_x(i2,0); r12[1] = d_x(i1,1) - d_x(i2,1); r12[2] = d_x(i1,2) - d_x(i2,2); - minimum_image(r12); - // s01,s02,s12 = distance vec after unconstrained update, with PBC - // use Domain::minimum_image_once(), not minimum_image() - // b/c xshake values might be huge, due to e.g. fix gcmc + // s01,s02,s12 = distance vec after unconstrained update double s01[3]; s01[0] = d_xshake(i0,0) - d_xshake(i1,0); s01[1] = d_xshake(i0,1) - d_xshake(i1,1); s01[2] = d_xshake(i0,2) - d_xshake(i1,2); - minimum_image_once(s01); double s02[3]; s02[0] = d_xshake(i0,0) - d_xshake(i2,0); s02[1] = d_xshake(i0,1) - d_xshake(i2,1); s02[2] = d_xshake(i0,2) - d_xshake(i2,2); - minimum_image_once(s02); double s12[3]; s12[0] = d_xshake(i1,0) - d_xshake(i2,0); s12[1] = d_xshake(i1,1) - d_xshake(i2,1); s12[2] = d_xshake(i1,2) - d_xshake(i2,2); - minimum_image_once(s12); // scalar distances between atoms @@ -1386,10 +1409,10 @@ void FixShakeKokkos::shake3angle(int m, EV_FLOAT& ev) const } if (EVFLAG) { - nlist = 0; - if (i0 < nlocal) list[nlist++] = i0; - if (i1 < nlocal) list[nlist++] = i1; - if (i2 < nlocal) list[nlist++] = i2; + int count = 0; + if (i0 < nlocal) atomlist[count++] = i0; + if (i1 < nlocal) atomlist[count++] = i1; + if (i2 < nlocal) atomlist[count++] = i2; v[0] = lamda01*r01[0]*r01[0]+lamda02*r02[0]*r02[0]+lamda12*r12[0]*r12[0]; v[1] = lamda01*r01[1]*r01[1]+lamda02*r02[1]*r02[1]+lamda12*r12[1]*r12[1]; @@ -1398,10 +1421,27 @@ void FixShakeKokkos::shake3angle(int m, EV_FLOAT& ev) const v[4] = lamda01*r01[0]*r01[2]+lamda02*r02[0]*r02[2]+lamda12*r12[0]*r12[2]; v[5] = lamda01*r01[1]*r01[2]+lamda02*r02[1]*r02[2]+lamda12*r12[1]*r12[2]; - v_tally(ev,nlist,list,3.0,v); + v_tally(ev,count,atomlist,3.0,v); } } +/* ---------------------------------------------------------------------- + print-out bond & angle statistics +------------------------------------------------------------------------- */ + +template +void FixShakeKokkos::stats() +{ + atomKK->sync(Host,X_MASK); + k_shake_flag.sync_host(); + k_shake_atom.sync_host(); + k_shake_type.sync_host(); + k_list.sync_host(); + k_closest_list.sync_host(); + + FixShake::stats(); +} + /* ---------------------------------------------------------------------- allocate local atom-based arrays ------------------------------------------------------------------------- */ @@ -1444,6 +1484,28 @@ void FixShakeKokkos::copy_arrays(int i, int j, int delflag) k_shake_type.modify_host(); } +/* ---------------------------------------------------------------------- + sort local atom-based arrays +------------------------------------------------------------------------- */ + +template +void FixShakeKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + // always sort on the device + + k_shake_flag.sync_device(); + k_shake_atom.sync_device(); + k_shake_type.sync_device(); + + Sorter.sort(LMPDeviceType(), k_shake_flag.d_view); + Sorter.sort(LMPDeviceType(), k_shake_atom.d_view); + Sorter.sort(LMPDeviceType(), k_shake_type.d_view); + + k_shake_flag.modify_device(); + k_shake_atom.modify_device(); + k_shake_type.modify_device(); +} + /* ---------------------------------------------------------------------- initialize one atom's array values, called when atom is created ------------------------------------------------------------------------- */ @@ -1487,17 +1549,218 @@ template void FixShakeKokkos::set_molecule(int nlocalprev, tagint tagprev, int imol, double * xgeom, double * vcm, double * quat) { - atomKK->sync(Host,TAG_MASK); + atomKK->sync(Host,TAG_MASK|MOLECULE_MASK); k_shake_flag.sync_host(); k_shake_atom.sync_host(); k_shake_type.sync_host(); FixShake::set_molecule(nlocalprev,tagprev,imol,xgeom,vcm,quat); + k_shake_flag.modify_host(); k_shake_atom.modify_host(); k_shake_type.modify_host(); } +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixShakeKokkos::pack_exchange_item(const int &mysend, int &offset, const bool &final) const +{ + const int i = d_exchange_sendlist(mysend); + int flag = d_shake_flag[i]; + + if (!final) { + if (flag == 1) offset += 7; + else if (flag == 2) offset += 4; + else if (flag == 3) offset += 6; + else if (flag == 4) offset += 8; + else offset++; + } else { + + d_buf[mysend] = nsend + offset; + int m = nsend + offset; + d_buf[m++] = flag; + if (flag == 1) { + d_buf[m++] = d_shake_atom(i,0); + d_buf[m++] = d_shake_atom(i,1); + d_buf[m++] = d_shake_atom(i,2); + d_buf[m++] = d_shake_type(i,0); + d_buf[m++] = d_shake_type(i,1); + d_buf[m++] = d_shake_type(i,2); + } else if (flag == 2) { + d_buf[m++] = d_shake_atom(i,0); + d_buf[m++] = d_shake_atom(i,1); + d_buf[m++] = d_shake_type(i,0); + } else if (flag == 3) { + d_buf[m++] = d_shake_atom(i,0); + d_buf[m++] = d_shake_atom(i,1); + d_buf[m++] = d_shake_atom(i,2); + d_buf[m++] = d_shake_type(i,0); + d_buf[m++] = d_shake_type(i,1); + } else if (flag == 4) { + d_buf[m++] = d_shake_atom(i,0); + d_buf[m++] = d_shake_atom(i,1); + d_buf[m++] = d_shake_atom(i,2); + d_buf[m++] = d_shake_atom(i,3); + d_buf[m++] = d_shake_type(i,0); + d_buf[m++] = d_shake_type(i,1); + d_buf[m++] = d_shake_type(i,2); + } + if (mysend == nsend-1) d_count() = m; + offset = m - nsend; + + const int j = d_copylist(mysend); + if (j > -1) { + d_shake_flag[i] = d_shake_flag[j]; + int flag = d_shake_flag[i]; + if (flag == 1) { + d_shake_atom(i,0) = d_shake_atom(j,0); + d_shake_atom(i,1) = d_shake_atom(j,1); + d_shake_atom(i,2) = d_shake_atom(j,2); + d_shake_type(i,0) = d_shake_type(j,0); + d_shake_type(i,1) = d_shake_type(j,1); + d_shake_type(i,2) = d_shake_type(j,2); + } else if (flag == 2) { + d_shake_atom(i,0) = d_shake_atom(j,0); + d_shake_atom(i,1) = d_shake_atom(j,1); + d_shake_type(i,0) = d_shake_type(j,0); + } else if (flag == 3) { + d_shake_atom(i,0) = d_shake_atom(j,0); + d_shake_atom(i,1) = d_shake_atom(j,1); + d_shake_atom(i,2) = d_shake_atom(j,2); + d_shake_type(i,0) = d_shake_type(j,0); + d_shake_type(i,1) = d_shake_type(j,1); + } else if (flag == 4) { + d_shake_atom(i,0) = d_shake_atom(j,0); + d_shake_atom(i,1) = d_shake_atom(j,1); + d_shake_atom(i,2) = d_shake_atom(j,2); + d_shake_atom(i,3) = d_shake_atom(j,3); + d_shake_type(i,0) = d_shake_type(j,0); + d_shake_type(i,1) = d_shake_type(j,1); + d_shake_type(i,2) = d_shake_type(j,2); + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +int FixShakeKokkos::pack_exchange_kokkos( + const int &nsend, DAT::tdual_xfloat_2d &k_buf, + DAT::tdual_int_1d k_exchange_sendlist, DAT::tdual_int_1d k_copylist, + ExecutionSpace space) +{ + k_buf.sync(); + k_copylist.sync(); + k_exchange_sendlist.sync(); + + d_buf = typename ArrayTypes::t_xfloat_1d_um( + k_buf.template view().data(), + k_buf.extent(0)*k_buf.extent(1)); + d_copylist = k_copylist.view(); + d_exchange_sendlist = k_exchange_sendlist.view(); + this->nsend = nsend; + + k_shake_flag.template sync(); + k_shake_atom.template sync(); + k_shake_type.template sync(); + + Kokkos::deep_copy(d_count,0); + + copymode = 1; + + FixShakeKokkosPackExchangeFunctor pack_exchange_functor(this); + Kokkos::parallel_scan(nsend,pack_exchange_functor); + + copymode = 0; + + k_buf.modify(); + + if (space == Host) k_buf.sync(); + else k_buf.sync(); + + k_shake_flag.template modify(); + k_shake_atom.template modify(); + k_shake_type.template modify(); + + Kokkos::deep_copy(h_count,d_count); + + return h_count(); +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixShakeKokkos::operator()(TagFixShakeUnpackExchange, const int &i) const +{ + int index = d_indices(i); + + if (index > -1) { + int m = d_buf[i]; + + int flag = d_shake_flag[index] = static_cast (d_buf[m++]); + if (flag == 1) { + d_shake_atom(index,0) = static_cast (d_buf[m++]); + d_shake_atom(index,1) = static_cast (d_buf[m++]); + d_shake_atom(index,2) = static_cast (d_buf[m++]); + d_shake_type(index,0) = static_cast (d_buf[m++]); + d_shake_type(index,1) = static_cast (d_buf[m++]); + d_shake_type(index,2) = static_cast (d_buf[m++]); + } else if (flag == 2) { + d_shake_atom(index,0) = static_cast (d_buf[m++]); + d_shake_atom(index,1) = static_cast (d_buf[m++]); + d_shake_type(index,0) = static_cast (d_buf[m++]); + } else if (flag == 3) { + d_shake_atom(index,0) = static_cast (d_buf[m++]); + d_shake_atom(index,1) = static_cast (d_buf[m++]); + d_shake_atom(index,2) = static_cast (d_buf[m++]); + d_shake_type(index,0) = static_cast (d_buf[m++]); + d_shake_type(index,1) = static_cast (d_buf[m++]); + } else if (flag == 4) { + d_shake_atom(index,0) = static_cast (d_buf[m++]); + d_shake_atom(index,1) = static_cast (d_buf[m++]); + d_shake_atom(index,2) = static_cast (d_buf[m++]); + d_shake_atom(index,3) = static_cast (d_buf[m++]); + d_shake_type(index,0) = static_cast (d_buf[m++]); + d_shake_type(index,1) = static_cast (d_buf[m++]); + d_shake_type(index,2) = static_cast (d_buf[m++]); + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +void FixShakeKokkos::unpack_exchange_kokkos( + DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d &k_indices, int nrecv, + ExecutionSpace /*space*/) +{ + k_buf.sync(); + k_indices.sync(); + + d_buf = typename ArrayTypes::t_xfloat_1d_um( + k_buf.template view().data(), + k_buf.extent(0)*k_buf.extent(1)); + d_indices = k_indices.view(); + + k_shake_flag.template sync(); + k_shake_atom.template sync(); + k_shake_type.template sync(); + + copymode = 1; + + Kokkos::parallel_for(Kokkos::RangePolicy(0,nrecv),*this); + + copymode = 0; + + k_shake_flag.template modify(); + k_shake_atom.template modify(); + k_shake_type.template modify(); +} + /* ---------------------------------------------------------------------- pack values in local atom-based arrays for exchange with another proc ------------------------------------------------------------------------- */ @@ -1648,6 +1911,13 @@ void FixShakeKokkos::shake_end_of_step(int vflag) { template void FixShakeKokkos::correct_coordinates(int vflag) { + x = atom->x; + v = atom->v; + f = atom->f; + mass = atom->mass; + rmass = atom->rmass; + type = atom->type; + atomKK->sync(Host,X_MASK|V_MASK|F_MASK); // save current forces and velocities so that you @@ -1715,11 +1985,9 @@ void FixShakeKokkos::correct_coordinates(int vflag) { double **xtmp = xshake; xshake = x; - if (comm->nprocs > 1) { - forward_comm_device = 0; - comm->forward_comm(this); - forward_comm_device = 1; - } + forward_comm_device = 0; + comm->forward_comm(this); + forward_comm_device = 1; xshake = xtmp; atomKK->modified(Host,X_MASK|V_MASK|F_MASK); @@ -1739,7 +2007,7 @@ void FixShakeKokkos::correct_coordinates(int vflag) { template template KOKKOS_INLINE_FUNCTION -void FixShakeKokkos::v_tally(EV_FLOAT &ev, int n, int *list, double total, +void FixShakeKokkos::v_tally(EV_FLOAT &ev, int n, int *atomlist, double total, double *v) const { int m; @@ -1759,7 +2027,7 @@ void FixShakeKokkos::v_tally(EV_FLOAT &ev, int n, int *list, double for (int i = 0; i < n; i++) { auto v_vatom = ScatterViewHelper,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto a_vatom = v_vatom.template access>(); - m = list[i]; + m = atomlist[i]; a_vatom(m,0) += fraction*v[0]; a_vatom(m,1) += fraction*v[1]; a_vatom(m,2) += fraction*v[2]; @@ -1770,163 +2038,42 @@ void FixShakeKokkos::v_tally(EV_FLOAT &ev, int n, int *list, double } } -/* ---------------------------------------------------------------------- */ - -template -void FixShakeKokkos::update_domain_variables() -{ - triclinic = domain->triclinic; - xperiodic = domain->xperiodic; - xprd_half = domain->xprd_half; - xprd = domain->xprd; - yperiodic = domain->yperiodic; - yprd_half = domain->yprd_half; - yprd = domain->yprd; - zperiodic = domain->zperiodic; - zprd_half = domain->zprd_half; - zprd = domain->zprd; - xy = domain->xy; - xz = domain->xz; - yz = domain->yz; -} - /* ---------------------------------------------------------------------- - minimum image convention in periodic dimensions - use 1/2 of box size as test - for triclinic, also add/subtract tilt factors in other dims as needed - changed "if" to "while" to enable distance to - far-away ghost atom returned by atom->map() to be wrapped back into box - could be problem for looking up atom IDs when cutoff > boxsize - this should not be used if atom has moved infinitely far outside box - b/c while could iterate forever - e.g. fix shake prediction of new position with highly overlapped atoms - use minimum_image_once() instead + return local index of atom J or any of its images that is closest to atom I + if J is not a valid index like -1, just return it copied from domain.cpp ------------------------------------------------------------------------- */ template KOKKOS_INLINE_FUNCTION -void FixShakeKokkos::minimum_image(double *delta) const +int FixShakeKokkos::closest_image(const int i, int j) const { - if (triclinic == 0) { - if (xperiodic) { - while (fabs(delta[0]) > xprd_half) { - if (delta[0] < 0.0) delta[0] += xprd; - else delta[0] -= xprd; - } - } - if (yperiodic) { - while (fabs(delta[1]) > yprd_half) { - if (delta[1] < 0.0) delta[1] += yprd; - else delta[1] -= yprd; - } - } - if (zperiodic) { - while (fabs(delta[2]) > zprd_half) { - if (delta[2] < 0.0) delta[2] += zprd; - else delta[2] -= zprd; - } - } + if (j < 0) return j; - } else { - if (zperiodic) { - while (fabs(delta[2]) > zprd_half) { - if (delta[2] < 0.0) { - delta[2] += zprd; - delta[1] += yz; - delta[0] += xz; - } else { - delta[2] -= zprd; - delta[1] -= yz; - delta[0] -= xz; - } - } - } - if (yperiodic) { - while (fabs(delta[1]) > yprd_half) { - if (delta[1] < 0.0) { - delta[1] += yprd; - delta[0] += xy; - } else { - delta[1] -= yprd; - delta[0] -= xy; - } - } - } - if (xperiodic) { - while (fabs(delta[0]) > xprd_half) { - if (delta[0] < 0.0) delta[0] += xprd; - else delta[0] -= xprd; - } + const X_FLOAT xi0 = d_x(i,0); + const X_FLOAT xi1 = d_x(i,1); + const X_FLOAT xi2 = d_x(i,2); + + int closest = j; + X_FLOAT delx = xi0 - d_x(j,0); + X_FLOAT dely = xi1 - d_x(j,1); + X_FLOAT delz = xi2 - d_x(j,2); + X_FLOAT rsqmin = delx*delx + dely*dely + delz*delz; + X_FLOAT rsq; + + while (d_sametag[j] >= 0) { + j = d_sametag[j]; + delx = xi0 - d_x(j,0); + dely = xi1 - d_x(j,1); + delz = xi2 - d_x(j,2); + rsq = delx*delx + dely*dely + delz*delz; + if (rsq < rsqmin) { + rsqmin = rsq; + closest = j; } } -} -/* ---------------------------------------------------------------------- - minimum image convention in periodic dimensions - use 1/2 of box size as test - for triclinic, also add/subtract tilt factors in other dims as needed - only shift by one box length in each direction - this should not be used if multiple box shifts are required - copied from domain.cpp -------------------------------------------------------------------------- */ - -template -KOKKOS_INLINE_FUNCTION -void FixShakeKokkos::minimum_image_once(double *delta) const -{ - if (triclinic == 0) { - if (xperiodic) { - if (fabs(delta[0]) > xprd_half) { - if (delta[0] < 0.0) delta[0] += xprd; - else delta[0] -= xprd; - } - } - if (yperiodic) { - if (fabs(delta[1]) > yprd_half) { - if (delta[1] < 0.0) delta[1] += yprd; - else delta[1] -= yprd; - } - } - if (zperiodic) { - if (fabs(delta[2]) > zprd_half) { - if (delta[2] < 0.0) delta[2] += zprd; - else delta[2] -= zprd; - } - } - - } else { - if (zperiodic) { - if (fabs(delta[2]) > zprd_half) { - if (delta[2] < 0.0) { - delta[2] += zprd; - delta[1] += yz; - delta[0] += xz; - } else { - delta[2] -= zprd; - delta[1] -= yz; - delta[0] -= xz; - } - } - } - if (yperiodic) { - if (fabs(delta[1]) > yprd_half) { - if (delta[1] < 0.0) { - delta[1] += yprd; - delta[0] += xy; - } else { - delta[1] -= yprd; - delta[0] -= xy; - } - } - } - if (xperiodic) { - if (fabs(delta[0]) > xprd_half) { - if (delta[0] < 0.0) delta[0] += xprd; - else delta[0] -= xprd; - } - } - } + return closest; } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/fix_shake_kokkos.h b/src/KOKKOS/fix_shake_kokkos.h index ad8a69e616..185e69ce86 100644 --- a/src/KOKKOS/fix_shake_kokkos.h +++ b/src/KOKKOS/fix_shake_kokkos.h @@ -30,6 +30,8 @@ FixStyle(shake/kk/host,FixShakeKokkos); namespace LAMMPS_NS { +struct TagFixShakePreNeighbor{}; + template struct TagFixShakePostForce{}; @@ -37,6 +39,7 @@ template struct TagFixShakePackForwardComm{}; struct TagFixShakeUnpackForwardComm{}; +struct TagFixShakeUnpackExchange{}; template class FixShakeKokkos : public FixShake, public KokkosBase { @@ -54,9 +57,11 @@ class FixShakeKokkos : public FixShake, public KokkosBase { void min_setup(int) override; void pre_neighbor() override; void post_force(int) override; + void min_post_force(int) override; void grow_arrays(int) override; void copy_arrays(int, int, int) override; + void sort_kokkos(Kokkos::BinSort &Sorter) override; void set_arrays(int) override; void update_arrays(int, int) override; void set_molecule(int, tagint, int, double *, double *, double *) override; @@ -76,6 +81,9 @@ class FixShakeKokkos : public FixShake, public KokkosBase { void unconstrained_update() override; + KOKKOS_INLINE_FUNCTION + void operator()(TagFixShakePreNeighbor, const int&) const; + template KOKKOS_INLINE_FUNCTION void operator()(TagFixShakePostForce, const int&, EV_FLOAT&) const; @@ -91,8 +99,22 @@ class FixShakeKokkos : public FixShake, public KokkosBase { KOKKOS_INLINE_FUNCTION void operator()(TagFixShakeUnpackForwardComm, const int&) const; - protected: + KOKKOS_INLINE_FUNCTION + void pack_exchange_item(const int&, int &, const bool &) const; + KOKKOS_INLINE_FUNCTION + void operator()(TagFixShakeUnpackExchange, const int&) const; + + int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, + DAT::tdual_int_1d k_sendlist, + DAT::tdual_int_1d k_copylist, + ExecutionSpace space) override; + + void unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, + DAT::tdual_int_1d &indices,int nrecv, + ExecutionSpace space) override; + + protected: typename AT::t_x_array d_x; typename AT::t_v_array d_v; typename AT::t_f_array d_f; @@ -132,9 +154,16 @@ class FixShakeKokkos : public FixShake, public KokkosBase { DAT::tdual_int_1d k_list; typename AT::t_int_1d d_list; // list of clusters to SHAKE + DAT::tdual_int_2d k_closest_list; + typename AT::t_int_2d d_closest_list; // list of closest atom indices in SHAKE clusters + DAT::tdual_int_scalar k_error_flag; DAT::tdual_int_scalar k_nlist; + typename AT::t_int_scalar d_count; + HAT::t_int_scalar h_count; + + void stats() override; template KOKKOS_INLINE_FUNCTION @@ -181,16 +210,23 @@ class FixShakeKokkos : public FixShake, public KokkosBase { KOKKOS_INLINE_FUNCTION void v_tally(EV_FLOAT&, int, int *, double, double *) const; - int iswap; - int first; + int iswap,first,nsend; + typename AT::t_int_2d d_sendlist; typename AT::t_xfloat_1d_um d_buf; + + typename AT::t_int_1d d_exchange_sendlist; + typename AT::t_int_1d d_copylist; + typename AT::t_int_1d d_indices; + X_FLOAT dx,dy,dz; int *shake_flag_tmp; tagint **shake_atom_tmp; int **shake_type_tmp; + DAT::tdual_int_1d k_sametag; + typename AT::t_int_1d d_sametag; int map_style; DAT::tdual_int_1d k_map_array; dual_hash_type k_map_hash; @@ -198,12 +234,7 @@ class FixShakeKokkos : public FixShake, public KokkosBase { // copied from Domain KOKKOS_INLINE_FUNCTION - void minimum_image(double *) const; - - KOKKOS_INLINE_FUNCTION - void minimum_image_once(double *) const; - - void update_domain_variables(); + int closest_image(const int, int) const; int triclinic; int xperiodic,yperiodic,zperiodic; @@ -212,6 +243,18 @@ class FixShakeKokkos : public FixShake, public KokkosBase { X_FLOAT xy,xz,yz; }; +template +struct FixShakeKokkosPackExchangeFunctor { + typedef DeviceType device_type; + typedef int value_type; + FixShakeKokkos c; + FixShakeKokkosPackExchangeFunctor(FixShakeKokkos* c_ptr):c(*c_ptr) {}; + KOKKOS_INLINE_FUNCTION + void operator()(const int &i, int &offset, const bool &final) const { + c.pack_exchange_item(i, offset, final); + } +}; + } #endif diff --git a/src/KOKKOS/fix_wall_gran_kokkos.cpp b/src/KOKKOS/fix_wall_gran_kokkos.cpp new file mode 100644 index 0000000000..f870b0f240 --- /dev/null +++ b/src/KOKKOS/fix_wall_gran_kokkos.cpp @@ -0,0 +1,448 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "fix_wall_gran_kokkos.h" +#include "atom_kokkos.h" +#include "error.h" +#include "memory_kokkos.h" +#include "atom_vec_kokkos.h" +#include "atom_masks.h" +#include "update.h" + +using namespace LAMMPS_NS; + +enum{XPLANE=0,YPLANE=1,ZPLANE=2,ZCYLINDER,REGION}; +enum{HOOKE,HOOKE_HISTORY,HERTZ_HISTORY,BONDED_HISTORY}; +enum{NONE,CONSTANT,EQUAL}; + +/* ---------------------------------------------------------------------- */ + +template +FixWallGranKokkos::FixWallGranKokkos(LAMMPS *lmp, int narg, char **arg) : + FixWallGranOld(lmp, narg, arg) +{ + kokkosable = 1; + exchange_comm_device = sort_device = 1; + maxexchange = size_history; + atomKK = (AtomKokkos *)atom; + execution_space = ExecutionSpaceFromDevice::space; + + datamask_read = X_MASK | V_MASK | F_MASK | OMEGA_MASK | TORQUE_MASK | RADIUS_MASK | RMASS_MASK | MASK_MASK; + datamask_modify = F_MASK | TORQUE_MASK; + + memory->destroy(history_one); + history_one = NULL; + grow_arrays(atom->nmax); +} + +/* ---------------------------------------------------------------------- */ + +template +FixWallGranKokkos::~FixWallGranKokkos() +{ + if (copymode) return; + + memoryKK->destroy_kokkos(k_history_one, history_one); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixWallGranKokkos::init() +{ + FixWallGranOld::init(); + + if (fix_rigid) + error->all(FLERR, "Fix wall/gran/kk not yet compatible with rigid bodies"); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixWallGranKokkos::post_force(int /*vflag*/) +{ + // do not update shear history during setup + + history_update = 1; + if (update->setupflag) history_update = 0; + + // set position of wall to initial settings and velocity to 0.0 + // if wiggle or shear, set wall position and velocity accordingly + + wlo = lo; + whi = hi; + vwall[0] = vwall[1] = vwall[2] = 0.0; + if (wiggle) { + double arg = omega * (update->ntimestep - time_origin) * dt; + if (wallstyle == axis) { + wlo = lo + amplitude - amplitude*cos(arg); + whi = hi + amplitude - amplitude*cos(arg); + } + vwall[axis] = amplitude*omega*sin(arg); + } else if (wshear) vwall[axis] = vshear; + + x = atomKK->k_x.view(); + v = atomKK->k_v.view(); + d_omega = atomKK->k_omega.view(); + f = atomKK->k_f.view(); + torque = atomKK->k_torque.view(); + mask = atomKK->k_mask.view(); + rmass = atomKK->k_rmass.view(); + d_radius = atomKK->k_radius.view(); + int nlocal = atom->nlocal; + + atomKK->sync(execution_space,datamask_read); + + copymode = 1; + + if (pairstyle == HOOKE) + error->all(FLERR, "Fix wall/gran/kk doesn't yet support hooke style"); + else if (pairstyle == HOOKE_HISTORY) { + if (wallstyle == XPLANE) + Kokkos::parallel_for(Kokkos::RangePolicy>(0,nlocal),*this); + else if (wallstyle == YPLANE) + Kokkos::parallel_for(Kokkos::RangePolicy>(0,nlocal),*this); + else if (wallstyle == ZPLANE) + Kokkos::parallel_for(Kokkos::RangePolicy>(0,nlocal),*this); + else if (wallstyle == ZCYLINDER) + Kokkos::parallel_for(Kokkos::RangePolicy>(0,nlocal),*this); + } else if (pairstyle == HERTZ_HISTORY) + error->all(FLERR, "Fix wall/gran/kk doesn't yet support hertz/history style"); + + atomKK->modified(execution_space,datamask_modify); + + copymode = 0; +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +void FixWallGranKokkos::operator()(TagFixWallGranHookeHistory, const int &i) const +{ + double vwall_[3]; + vwall_[0] = vwall[0]; + vwall_[1] = vwall[1]; + vwall_[2] = vwall[2]; + + if (mask[i] & groupbit) { + X_FLOAT radius = d_radius(i); + + double dx = 0.0; + double dy = 0.0; + double dz = 0.0; + + if (WallStyle == XPLANE) { + X_FLOAT del1 = x(i,0) - wlo; + double del2 = whi - x(i,0); + if (del1 < del2) dx = del1; + else dx = -del2; + } else if (WallStyle == YPLANE) { + double del1 = x(i,1) - wlo; + double del2 = whi - x(i,1); + if (del1 < del2) dy = del1; + else dy = -del2; + } else if (WallStyle == ZPLANE) { + double del1 = x(i,2) - wlo; + double del2 = whi - x(i,2); + if (del1 < del2) dz = del1; + else dz = -del2; + } else if (WallStyle == ZCYLINDER) { + double delxy = sqrt(x(i,0)*x(i,0) + x(i,1)*x(i,1)); + double delr = cylradius - delxy; + if (delr > radius) { + dz = cylradius; + } else { + dx = -delr/delxy * x(i,0); + dy = -delr/delxy * x(i,1); + if (wshear && axis != 2) { + vwall_[0] += vshear * x(i,1)/delxy; + vwall_[1] += -vshear * x(i,0)/delxy; + vwall_[2] = 0.0; + } + } + } + + double rsq = dx*dx + dy*dy + dz*dz; + + if (rsq > radius*radius) { + if (use_history) + for (int j = 0; j < 3; j++) + d_history_one(i,j) = 0.0; + } else { + // meff = effective mass of sphere + double meff = rmass(i); + double r = sqrt(rsq); + double rinv = 1.0/r; + double rsqinv = 1.0/rsq; + + // relative translational velocity + + double vr1 = v(i,0) - vwall_[0]; + double vr2 = v(i,1) - vwall_[1]; + double vr3 = v(i,2) - vwall_[2]; + + // normal component + + double vnnr = vr1*dx + vr2*dy + vr3*dz; + double vn1 = dx*vnnr * rsqinv; + double vn2 = dy*vnnr * rsqinv; + double vn3 = dz*vnnr * rsqinv; + + // tangential component + + double vt1 = vr1 - vn1; + double vt2 = vr2 - vn2; + double vt3 = vr3 - vn3; + + // relative rotational velocity + + double wr1 = radius*d_omega(i,0) * rinv; + double wr2 = radius*d_omega(i,1) * rinv; + double wr3 = radius*d_omega(i,2) * rinv; + + // normal forces = Hookian contact + normal velocity damping + + double damp = meff*gamman*vnnr*rsqinv; + double ccel = kn*(radius-r)*rinv - damp; + + // relative velocities + + double vtr1 = vt1 - (dz*wr2-dy*wr3); + double vtr2 = vt2 - (dx*wr3-dz*wr1); + double vtr3 = vt3 - (dy*wr1-dx*wr2); + double vrel = vtr1*vtr1 + vtr2*vtr2 + vtr3*vtr3; + vrel = sqrt(vrel); + + // shear history effects + + if (history_update) { + d_history_one(i,0) += vtr1*dt; + d_history_one(i,1) += vtr2*dt; + d_history_one(i,2) += vtr3*dt; + } + double shrmag = sqrt(d_history_one(i,0)*d_history_one(i,0) + d_history_one(i,1)*d_history_one(i,1) + d_history_one(i,2)*d_history_one(i,2)); + + // rotate shear displacements + + double rsht = d_history_one(i,0)*dx + d_history_one(i,1)*dy + d_history_one(i,2)*dz; + rsht = rsht*rsqinv; + if (history_update) { + d_history_one(i,0) -= rsht*dx; + d_history_one(i,1) -= rsht*dy; + d_history_one(i,2) -= rsht*dz; + } + + // tangential forces = shear + tangential velocity damping + + double fs1 = - (kt*d_history_one(i,0) + meff*gammat*vtr1); + double fs2 = - (kt*d_history_one(i,1) + meff*gammat*vtr2); + double fs3 = - (kt*d_history_one(i,2) + meff*gammat*vtr3); + + // rescale frictional displacements and forces if needed + + double fs = sqrt(fs1*fs1 + fs2*fs2 + fs3*fs3); + double fn = xmu * fabs(ccel*r); + + if (fs > fn) { + if (shrmag != 0.0) { + d_history_one(i,0) = (fn/fs) * (d_history_one(i,0) + meff*gammat*vtr1/kt) - + meff*gammat*vtr1/kt; + d_history_one(i,1) = (fn/fs) * (d_history_one(i,1) + meff*gammat*vtr2/kt) - + meff*gammat*vtr2/kt; + d_history_one(i,2) = (fn/fs) * (d_history_one(i,2) + meff*gammat*vtr3/kt) - + meff*gammat*vtr3/kt; + fs1 *= fn/fs ; + fs2 *= fn/fs; + fs3 *= fn/fs; + } else fs1 = fs2 = fs3 = 0.0; + } + + // forces & torques + + double fx = dx*ccel + fs1; + double fy = dy*ccel + fs2; + double fz = dz*ccel + fs3; + f(i,0) += fx; + f(i,1) += fy; + f(i,2) += fz; + + double tor1 = rinv * (dy*fs3 - dz*fs2); + double tor2 = rinv * (dz*fs1 - dx*fs3); + double tor3 = rinv * (dx*fs2 - dy*fs1); + torque(i,0) -= radius*tor1; + torque(i,1) -= radius*tor2; + torque(i,2) -= radius*tor3; + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +void FixWallGranKokkos::grow_arrays(int nmax) +{ + if (use_history) { + k_history_one.sync_host(); // force reallocation on host + memoryKK->grow_kokkos(k_history_one,history_one,nmax,size_history,"wall/gran/kk:history_one"); + k_history_one.modify_host(); + d_history_one = k_history_one.template view(); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void FixWallGranKokkos::copy_arrays(int i, int j, int delflag) +{ + if (use_history) { + k_history_one.sync_host(); + FixWallGranOld::copy_arrays(i,j,delflag); + k_history_one.modify_host(); + } +} + +/* ---------------------------------------------------------------------- + sort local atom-based arrays +------------------------------------------------------------------------- */ + +template +void FixWallGranKokkos::sort_kokkos(Kokkos::BinSort &Sorter) +{ + // always sort on the device + + k_history_one.sync_device(); + + Sorter.sort(LMPDeviceType(), k_history_one.d_view); + + k_history_one.modify_device(); +} + +/* ---------------------------------------------------------------------- */ + +template +int FixWallGranKokkos::pack_exchange(int i, double *buf) +{ + k_history_one.sync_host(); + + return FixWallGranOld::pack_exchange(i,buf); +} + +/* ---------------------------------------------------------------------- */ + +template +int FixWallGranKokkos::unpack_exchange(int nlocal, double *buf) +{ + int n = FixWallGranOld::unpack_exchange(nlocal,buf); + + k_history_one.modify_host(); + + return n; +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixWallGranKokkos::operator()(TagFixWallGranPackExchange, const int &mysend) const +{ + const int i = d_sendlist(mysend); + int m = i*size_history; + for (int v = 0; v < size_history; v++) + d_buf(m++) = d_history_one(i,v); + + const int j = d_copylist(mysend); + if (j > -1) { + for (int v = 0; v < size_history; v++) { + d_history_one(i,v) = d_history_one(j,v); + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +int FixWallGranKokkos::pack_exchange_kokkos( + const int &nsend, DAT::tdual_xfloat_2d &k_buf, + DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, + ExecutionSpace /*space*/) +{ + k_history_one.template sync(); + + k_buf.sync(); + k_sendlist.sync(); + k_copylist.sync(); + + d_sendlist = k_sendlist.view(); + d_copylist = k_copylist.view(); + + d_buf = typename ArrayTypes::t_xfloat_1d_um( + k_buf.template view().data(), + k_buf.extent(0)*k_buf.extent(1)); + + copymode = 1; + + Kokkos::parallel_for(Kokkos::RangePolicy(0,nsend),*this); + + copymode = 0; + + return nsend*size_history; +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixWallGranKokkos::operator()(TagFixWallGranUnpackExchange, const int &i) const +{ + int index = d_indices(i); + if (index > -1) { + int m = i*size_history; + for (int v = 0; v < size_history; v++) + d_history_one(i,v) = d_buf(m++); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void FixWallGranKokkos::unpack_exchange_kokkos( + DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d &k_indices, int nrecv, + ExecutionSpace /*space*/) +{ + d_buf = typename ArrayTypes::t_xfloat_1d_um( + k_buf.template view().data(), + k_buf.extent(0)*k_buf.extent(1)); + d_indices = k_indices.view(); + + d_history_one = k_history_one.template view(); + + copymode = 1; + + + Kokkos::parallel_for(Kokkos::RangePolicy(0,nrecv),*this); + + copymode = 0; + + k_history_one.template modify(); +} + +/* ---------------------------------------------------------------------- */ + +namespace LAMMPS_NS { +template class FixWallGranKokkos; +#ifdef LMP_KOKKOS_GPU +template class FixWallGranKokkos; +#endif +} diff --git a/src/KOKKOS/fix_wall_gran_kokkos.h b/src/KOKKOS/fix_wall_gran_kokkos.h new file mode 100644 index 0000000000..c7d566ec72 --- /dev/null +++ b/src/KOKKOS/fix_wall_gran_kokkos.h @@ -0,0 +1,97 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(wall/gran/kk,FixWallGranKokkos) +FixStyle(wall/gran/kk/device,FixWallGranKokkos) +FixStyle(wall/gran/kk/host,FixWallGranKokkos) +// clang-format on +#else + +// clang-format off +#ifndef LMP_FIX_WALL_GRAN_KOKKOS_H +#define LMP_FIX_WALL_GRAN_KOKKOS_H + +#include "fix_wall_gran_old.h" +#include "kokkos_type.h" +#include "kokkos_base.h" + +namespace LAMMPS_NS { + +template +struct TagFixWallGranHookeHistory{}; + +struct TagFixWallGranPackExchange{}; +struct TagFixWallGranUnpackExchange{}; + +template +class FixWallGranKokkos : public FixWallGranOld, public KokkosBase { + public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + + FixWallGranKokkos(class LAMMPS *, int, char **); + ~FixWallGranKokkos() override; + void init() override; + void post_force(int) override; + void grow_arrays(int) override; + void copy_arrays(int, int, int) override; + void sort_kokkos(Kokkos::BinSort &Sorter) override; + int pack_exchange(int, double *) override; + int unpack_exchange(int, double *) override; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagFixWallGranHookeHistory, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagFixWallGranPackExchange, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagFixWallGranUnpackExchange, const int&) const; + + int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, + DAT::tdual_int_1d k_sendlist, + DAT::tdual_int_1d k_copylist, + ExecutionSpace space) override; + + void unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, + DAT::tdual_int_1d &indices,int nrecv, + ExecutionSpace space) override; + + private: + X_FLOAT wlo; + X_FLOAT whi; + V_FLOAT vwall[3]; + + typename AT::t_x_array x; + typename AT::t_v_array v; + typename AT::t_v_array d_omega; + typename AT::t_f_array f; + typename AT::t_f_array torque; + typename AT::t_int_1d mask; + typename AT::t_float_1d rmass; + typename AT::t_float_1d d_radius; + typename AT::tdual_float_2d k_history_one; + typename AT::t_float_2d d_history_one; + + typename AT::t_int_1d d_sendlist; + typename AT::t_xfloat_1d d_buf; + typename AT::t_int_1d d_copylist; + typename AT::t_int_1d d_indices; +}; +} + +#endif +#endif diff --git a/src/KOKKOS/fix_wall_gran_old.cpp b/src/KOKKOS/fix_wall_gran_old.cpp new file mode 100644 index 0000000000..95aaa144e5 --- /dev/null +++ b/src/KOKKOS/fix_wall_gran_old.cpp @@ -0,0 +1,1707 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Leo Silbert (SNL), Gary Grest (SNL), + Dan Bolintineanu (SNL) +------------------------------------------------------------------------- */ + +#include "fix_wall_gran_old.h" + +#include "atom.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "modify.h" +#include "neighbor.h" +#include "respa.h" +#include "update.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathConst; + +#define PI27SQ 266.47931882941264802866 // 27*PI**2 +#define THREEROOT3 5.19615242270663202362 // 3*sqrt(3) +#define SIXROOT6 14.69693845669906728801 // 6*sqrt(6) +#define INVROOT6 0.40824829046386307274 // 1/sqrt(6) +#define FOURTHIRDS 1.333333333333333 // 4/3 +#define THREEQUARTERS 0.75 // 3/4 +#define TWOPI 6.28318530717959 // 2*PI + +#define BIG 1.0e20 +#define EPSILON 1e-10 + +// XYZ PLANE need to be 0,1,2 + +enum {NOSTYLE=-1,XPLANE=0,YPLANE=1,ZPLANE=2,ZCYLINDER,REGION}; + +enum {NONE,CONSTANT,EQUAL}; +enum {DAMPING_NONE, VELOCITY, MASS_VELOCITY, VISCOELASTIC, TSUJI}; +enum {TANGENTIAL_NONE, TANGENTIAL_NOHISTORY, TANGENTIAL_HISTORY, + TANGENTIAL_MINDLIN, TANGENTIAL_MINDLIN_RESCALE, + TANGENTIAL_MINDLIN_FORCE, TANGENTIAL_MINDLIN_RESCALE_FORCE}; +enum {TWIST_NONE, TWIST_SDS, TWIST_MARSHALL}; +enum {ROLL_NONE, ROLL_SDS}; + +/* ---------------------------------------------------------------------- */ + +FixWallGranOld::FixWallGranOld(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), idregion(nullptr), history_one(nullptr), + fix_rigid(nullptr), mass_rigid(nullptr) +{ + if (narg < 4) error->all(FLERR,"Illegal fix wall/gran command"); + + if (!atom->sphere_flag) + error->all(FLERR,"Fix wall/gran requires atom style sphere"); + + create_attribute = 1; + limit_damping = 0; + + // set interaction style + // disable bonded/history option for now + + if (strcmp(arg[3],"hooke") == 0) pairstyle = HOOKE; + else if (strcmp(arg[3],"hooke/history") == 0) pairstyle = HOOKE_HISTORY; + else if (strcmp(arg[3],"hertz/history") == 0) pairstyle = HERTZ_HISTORY; + else if (strcmp(arg[3],"granular") == 0) pairstyle = GRANULAR; + else error->all(FLERR,"Invalid fix wall/gran interaction style"); + + use_history = restart_peratom = 1; + if (pairstyle == HOOKE) use_history = restart_peratom = 0; + tangential_history = roll_history = twist_history = 0; + normal_model = NORMAL_NONE; + tangential_model = TANGENTIAL_NONE; + damping_model = DAMPING_NONE; + + // wall/particle coefficients + + int iarg; + if (pairstyle != GRANULAR) { + size_history = 3; + if (narg < 11) error->all(FLERR,"Illegal fix wall/gran command"); + + kn = utils::numeric(FLERR,arg[4],false,lmp); + if (strcmp(arg[5],"NULL") == 0) kt = kn * 2.0/7.0; + else kt = utils::numeric(FLERR,arg[5],false,lmp); + + gamman = utils::numeric(FLERR,arg[6],false,lmp); + if (strcmp(arg[7],"NULL") == 0) gammat = 0.5 * gamman; + else gammat = utils::numeric(FLERR,arg[7],false,lmp); + + xmu = utils::numeric(FLERR,arg[8],false,lmp); + int dampflag = utils::inumeric(FLERR,arg[9],false,lmp); + if (dampflag == 0) gammat = 0.0; + + if (kn < 0.0 || kt < 0.0 || gamman < 0.0 || gammat < 0.0 || + xmu < 0.0 || xmu > 10000.0 || dampflag < 0 || dampflag > 1) + error->all(FLERR,"Illegal fix wall/gran command"); + + // convert Kn and Kt from pressure units to force/distance^2 if Hertzian + + if (pairstyle == HERTZ_HISTORY) { + kn /= force->nktv2p; + kt /= force->nktv2p; + } + iarg = 10; + + if (strcmp(arg[iarg],"limit_damping") == 0) { + limit_damping = 1; + iarg += 1; + } + + } else { + iarg = 4; + damping_model = VISCOELASTIC; + roll_model = twist_model = NONE; + while (iarg < narg) { + if (strcmp(arg[iarg], "hooke") == 0) { + if (iarg + 2 >= narg) + error->all(FLERR,"Illegal fix wall/gran command, " + "not enough parameters provided for Hooke option"); + normal_model = NORMAL_HOOKE; + normal_coeffs[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp); //kn + normal_coeffs[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp); //damping + iarg += 3; + } else if (strcmp(arg[iarg], "hertz") == 0) { + int num_coeffs = 2; + if (iarg + num_coeffs >= narg) + error->all(FLERR,"Illegal fix wall/gran command, " + "not enough parameters provided for Hertz option"); + normal_model = NORMAL_HERTZ; + normal_coeffs[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp); //kn + normal_coeffs[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp); //damping + iarg += num_coeffs+1; + } else if (strcmp(arg[iarg], "hertz/material") == 0) { + int num_coeffs = 3; + if (iarg + num_coeffs >= narg) + error->all(FLERR,"Illegal fix wall/gran command, " + "not enough parameters provided for Hertz option"); + normal_model = HERTZ_MATERIAL; + Emod = utils::numeric(FLERR,arg[iarg+1],false,lmp); //E + normal_coeffs[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp); //damping + poiss = utils::numeric(FLERR,arg[iarg+3],false,lmp); //Poisson's ratio + normal_coeffs[0] = Emod/(2*(1-poiss))*FOURTHIRDS; + normal_coeffs[2] = poiss; + iarg += num_coeffs+1; + } else if (strcmp(arg[iarg], "dmt") == 0) { + if (iarg + 4 >= narg) + error->all(FLERR,"Illegal fix wall/gran command, " + "not enough parameters provided for Hertz option"); + normal_model = DMT; + Emod = utils::numeric(FLERR,arg[iarg+1],false,lmp); //E + normal_coeffs[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp); //damping + poiss = utils::numeric(FLERR,arg[iarg+3],false,lmp); //Poisson's ratio + normal_coeffs[0] = Emod/(2*(1-poiss))*FOURTHIRDS; + normal_coeffs[2] = poiss; + normal_coeffs[3] = utils::numeric(FLERR,arg[iarg+4],false,lmp); //cohesion + iarg += 5; + } else if (strcmp(arg[iarg], "jkr") == 0) { + if (iarg + 4 >= narg) + error->all(FLERR,"Illegal wall/gran command, " + "not enough parameters provided for JKR option"); + normal_model = JKR; + Emod = utils::numeric(FLERR,arg[iarg+1],false,lmp); //E + normal_coeffs[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp); //damping + poiss = utils::numeric(FLERR,arg[iarg+3],false,lmp); //Poisson's ratio + normal_coeffs[0] = Emod/(2*(1-poiss))*FOURTHIRDS; + normal_coeffs[2] = poiss; + normal_coeffs[3] = utils::numeric(FLERR,arg[iarg+4],false,lmp); //cohesion + iarg += 5; + } else if (strcmp(arg[iarg], "damping") == 0) { + if (iarg+1 >= narg) + error->all(FLERR, "Illegal wall/gran command, " + "not enough parameters provided for damping model"); + if (strcmp(arg[iarg+1], "velocity") == 0) { + damping_model = VELOCITY; + iarg += 1; + } else if (strcmp(arg[iarg+1], "mass_velocity") == 0) { + damping_model = MASS_VELOCITY; + iarg += 1; + } else if (strcmp(arg[iarg+1], "viscoelastic") == 0) { + damping_model = VISCOELASTIC; + iarg += 1; + } else if (strcmp(arg[iarg+1], "tsuji") == 0) { + damping_model = TSUJI; + iarg += 1; + } else error->all(FLERR, "Illegal wall/gran command, " + "unrecognized damping model"); + iarg += 1; + } else if (strcmp(arg[iarg], "tangential") == 0) { + if (iarg + 1 >= narg) + error->all(FLERR,"Illegal pair_coeff command, " + "must specify tangential model after tangential keyword"); + if (strcmp(arg[iarg+1], "linear_nohistory") == 0) { + if (iarg + 3 >= narg) + error->all(FLERR,"Illegal pair_coeff command, " + "not enough parameters provided for tangential model"); + tangential_model = TANGENTIAL_NOHISTORY; + tangential_coeffs[0] = 0; + // gammat and friction coeff + tangential_coeffs[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp); + tangential_coeffs[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp); + iarg += 4; + } else if ((strcmp(arg[iarg+1], "linear_history") == 0) || + (strcmp(arg[iarg+1], "mindlin") == 0) || + (strcmp(arg[iarg+1], "mindlin_rescale") == 0) || + (strcmp(arg[iarg+1], "mindlin/force") == 0) || + (strcmp(arg[iarg+1], "mindlin_rescale/force") == 0)) { + if (iarg + 4 >= narg) + error->all(FLERR,"Illegal pair_coeff command, " + "not enough parameters provided for tangential model"); + if (strcmp(arg[iarg+1], "linear_history") == 0) + tangential_model = TANGENTIAL_HISTORY; + else if (strcmp(arg[iarg+1], "mindlin") == 0) + tangential_model = TANGENTIAL_MINDLIN; + else if (strcmp(arg[iarg+1], "mindlin_rescale") == 0) + tangential_model = TANGENTIAL_MINDLIN_RESCALE; + else if (strcmp(arg[iarg+1], "mindlin/force") == 0) + tangential_model = TANGENTIAL_MINDLIN_FORCE; + else if (strcmp(arg[iarg+1], "mindlin_rescale/force") == 0) + tangential_model = TANGENTIAL_MINDLIN_RESCALE_FORCE; + if ((tangential_model == TANGENTIAL_MINDLIN || + tangential_model == TANGENTIAL_MINDLIN_RESCALE || + tangential_model == TANGENTIAL_MINDLIN_FORCE || + tangential_model == TANGENTIAL_MINDLIN_RESCALE_FORCE) && + (strcmp(arg[iarg+2], "NULL") == 0)) { + if (normal_model == NORMAL_HERTZ || normal_model == NORMAL_HOOKE) { + error->all(FLERR, "NULL setting for Mindlin tangential " + "stiffness requires a normal contact model " + "that specifies material properties"); + } + tangential_coeffs[0] = Emod/4*(2-poiss)*(1+poiss); + } else { + tangential_coeffs[0] = utils::numeric(FLERR,arg[iarg+2],false,lmp); //kt + } + tangential_history = 1; + // gammat and friction coeff + tangential_coeffs[1] = utils::numeric(FLERR,arg[iarg+3],false,lmp); + tangential_coeffs[2] = utils::numeric(FLERR,arg[iarg+4],false,lmp); + iarg += 5; + } else { + error->all(FLERR, "Illegal pair_coeff command, " + "tangential model not recognized"); + } + } else if (strcmp(arg[iarg], "rolling") == 0) { + if (iarg + 1 >= narg) + error->all(FLERR, "Illegal wall/gran command, not enough parameters"); + if (strcmp(arg[iarg+1], "none") == 0) { + roll_model = ROLL_NONE; + iarg += 2; + } else if (strcmp(arg[iarg+1], "sds") == 0) { + if (iarg + 4 >= narg) + error->all(FLERR,"Illegal wall/gran command, " + "not enough parameters provided for rolling model"); + roll_model = ROLL_SDS; + roll_history = 1; + // kR, gammaR, rolling friction coeff + roll_coeffs[0] = utils::numeric(FLERR,arg[iarg+2],false,lmp); + roll_coeffs[1] = utils::numeric(FLERR,arg[iarg+3],false,lmp); + roll_coeffs[2] = utils::numeric(FLERR,arg[iarg+4],false,lmp); + iarg += 5; + } else { + error->all(FLERR, "Illegal wall/gran command, " + "rolling friction model not recognized"); + } + } else if (strcmp(arg[iarg], "twisting") == 0) { + if (iarg + 1 >= narg) + error->all(FLERR, "Illegal wall/gran command, not enough parameters"); + if (strcmp(arg[iarg+1], "none") == 0) { + twist_model = TWIST_NONE; + iarg += 2; + } else if (strcmp(arg[iarg+1], "marshall") == 0) { + twist_model = TWIST_MARSHALL; + twist_history = 1; + iarg += 2; + } else if (strcmp(arg[iarg+1], "sds") == 0) { + if (iarg + 4 >= narg) + error->all(FLERR,"Illegal wall/gran command, " + "not enough parameters provided for twist model"); + twist_model = TWIST_SDS; + twist_history = 1; + twist_coeffs[0] = utils::numeric(FLERR,arg[iarg+2],false,lmp); //kt + twist_coeffs[1] = utils::numeric(FLERR,arg[iarg+3],false,lmp); //gammat + twist_coeffs[2] = utils::numeric(FLERR,arg[iarg+4],false,lmp); //friction coeff. + iarg += 5; + } else { + error->all(FLERR, "Illegal wall/gran command, " + "twisting friction model not recognized"); + } + } else if (strcmp(arg[iarg], "xplane") == 0 || + strcmp(arg[iarg], "yplane") == 0 || + strcmp(arg[iarg], "zplane") == 0 || + strcmp(arg[iarg], "zcylinder") == 0 || + strcmp(arg[iarg], "region") == 0) { + break; + } else if (strcmp(arg[iarg],"limit_damping") == 0) { + limit_damping = 1; + iarg += 1; + } else { + error->all(FLERR, "Illegal fix wall/gran command"); + } + } + size_history = 3*tangential_history + 3*roll_history + twist_history; + //Unlike the pair style, the wall style does not have a 'touch' + //array. Hence, an additional entry in the history is used to + //determine if particles previously contacted for JKR cohesion purposes. + if (normal_model == JKR) size_history += 1; + if (tangential_model == TANGENTIAL_MINDLIN_RESCALE || + tangential_model == TANGENTIAL_MINDLIN_RESCALE_FORCE) size_history += 1; + + if (limit_damping && normal_model == JKR) + error->all(FLERR,"Illegal pair_coeff command, " + "cannot limit damping with JRK model"); + if (limit_damping && normal_model == DMT) + error->all(FLERR,"Illegal pair_coeff command, " + "Cannot limit damping with DMT model"); + } + + // wallstyle args + + idregion = nullptr; + + if (strcmp(arg[iarg],"xplane") == 0) { + if (narg < iarg+3) error->all(FLERR,"Illegal fix wall/gran command"); + wallstyle = XPLANE; + if (strcmp(arg[iarg+1],"NULL") == 0) lo = -BIG; + else lo = utils::numeric(FLERR,arg[iarg+1],false,lmp); + if (strcmp(arg[iarg+2],"NULL") == 0) hi = BIG; + else hi = utils::numeric(FLERR,arg[iarg+2],false,lmp); + iarg += 3; + } else if (strcmp(arg[iarg],"yplane") == 0) { + if (narg < iarg+3) error->all(FLERR,"Illegal fix wall/gran command"); + wallstyle = YPLANE; + if (strcmp(arg[iarg+1],"NULL") == 0) lo = -BIG; + else lo = utils::numeric(FLERR,arg[iarg+1],false,lmp); + if (strcmp(arg[iarg+2],"NULL") == 0) hi = BIG; + else hi = utils::numeric(FLERR,arg[iarg+2],false,lmp); + iarg += 3; + } else if (strcmp(arg[iarg],"zplane") == 0) { + if (narg < iarg+3) error->all(FLERR,"Illegal fix wall/gran command"); + wallstyle = ZPLANE; + if (strcmp(arg[iarg+1],"NULL") == 0) lo = -BIG; + else lo = utils::numeric(FLERR,arg[iarg+1],false,lmp); + if (strcmp(arg[iarg+2],"NULL") == 0) hi = BIG; + else hi = utils::numeric(FLERR,arg[iarg+2],false,lmp); + iarg += 3; + } else if (strcmp(arg[iarg],"zcylinder") == 0) { + if (narg < iarg+2) error->all(FLERR,"Illegal fix wall/gran command"); + wallstyle = ZCYLINDER; + lo = hi = 0.0; + cylradius = utils::numeric(FLERR,arg[iarg+1],false,lmp); + iarg += 2; + } else if (strcmp(arg[iarg],"region") == 0) { + if (narg < iarg+2) error->all(FLERR,"Illegal fix wall/gran command"); + wallstyle = REGION; + idregion = utils::strdup(arg[iarg+1]); + iarg += 2; + } else wallstyle = NOSTYLE; + + // optional args + + wiggle = 0; + wshear = 0; + peratom_flag = 0; + + while (iarg < narg) { + if (strcmp(arg[iarg],"wiggle") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix wall/gran command"); + if (strcmp(arg[iarg+1],"x") == 0) axis = 0; + else if (strcmp(arg[iarg+1],"y") == 0) axis = 1; + else if (strcmp(arg[iarg+1],"z") == 0) axis = 2; + else error->all(FLERR,"Illegal fix wall/gran command"); + amplitude = utils::numeric(FLERR,arg[iarg+2],false,lmp); + period = utils::numeric(FLERR,arg[iarg+3],false,lmp); + wiggle = 1; + iarg += 4; + } else if (strcmp(arg[iarg],"shear") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal fix wall/gran command"); + if (strcmp(arg[iarg+1],"x") == 0) axis = 0; + else if (strcmp(arg[iarg+1],"y") == 0) axis = 1; + else if (strcmp(arg[iarg+1],"z") == 0) axis = 2; + else error->all(FLERR,"Illegal fix wall/gran command"); + vshear = utils::numeric(FLERR,arg[iarg+2],false,lmp); + wshear = 1; + iarg += 3; + } else if (strcmp(arg[iarg],"contacts") == 0) { + peratom_flag = 1; + size_peratom_cols = 8; + peratom_freq = 1; + iarg += 1; + } else error->all(FLERR,"Illegal fix wall/gran command"); + } + + if (wallstyle == NOSTYLE) + error->all(FLERR,"No wall style defined"); + if (wallstyle == XPLANE && domain->xperiodic) + error->all(FLERR,"Cannot use wall in periodic dimension"); + if (wallstyle == YPLANE && domain->yperiodic) + error->all(FLERR,"Cannot use wall in periodic dimension"); + if (wallstyle == ZPLANE && domain->zperiodic) + error->all(FLERR,"Cannot use wall in periodic dimension"); + if (wallstyle == ZCYLINDER && (domain->xperiodic || domain->yperiodic)) + error->all(FLERR,"Cannot use wall in periodic dimension"); + + if (wiggle && wshear) + error->all(FLERR,"Cannot wiggle and shear fix wall/gran"); + if (wiggle && wallstyle == ZCYLINDER && axis != 2) + error->all(FLERR,"Invalid wiggle direction for fix wall/gran"); + if (wshear && wallstyle == XPLANE && axis == 0) + error->all(FLERR,"Invalid shear direction for fix wall/gran"); + if (wshear && wallstyle == YPLANE && axis == 1) + error->all(FLERR,"Invalid shear direction for fix wall/gran"); + if (wshear && wallstyle == ZPLANE && axis == 2) + error->all(FLERR,"Invalid shear direction for fix wall/gran"); + if ((wiggle || wshear) && wallstyle == REGION) + error->all(FLERR,"Cannot wiggle or shear with fix wall/gran/region"); + + // setup oscillations + + if (wiggle) omega = 2.0*MY_PI / period; + + // perform initial allocation of atom-based arrays + // register with Atom class + + history_one = nullptr; + FixWallGranOld::grow_arrays(atom->nmax); + atom->add_callback(Atom::GROW); + atom->add_callback(Atom::RESTART); + + nmax = 0; + mass_rigid = nullptr; + + // initialize history as if particle is not touching region + // history_one will be a null pointer for wallstyle = REGION + + if (use_history && history_one) { + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) + for (int j = 0; j < size_history; j++) + history_one[i][j] = 0.0; + } + + if (peratom_flag) { + clear_stored_contacts(); + } + + time_origin = update->ntimestep; +} + +/* ---------------------------------------------------------------------- */ + +FixWallGranOld::~FixWallGranOld() +{ + if (copymode) return; + + // unregister callbacks to this fix from Atom class + + atom->delete_callback(id,Atom::GROW); + atom->delete_callback(id,Atom::RESTART); + + // delete local storage + + delete [] idregion; + memory->destroy(history_one); + memory->destroy(mass_rigid); +} + +/* ---------------------------------------------------------------------- */ + +int FixWallGranOld::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + mask |= POST_FORCE_RESPA; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixWallGranOld::init() +{ + int i; + + dt = update->dt; + + if (utils::strmatch(update->integrate_style,"^respa")) + nlevels_respa = (dynamic_cast(update->integrate))->nlevels; + + // check for FixRigid so can extract rigid body masses + + fix_rigid = nullptr; + for (i = 0; i < modify->nfix; i++) + if (modify->fix[i]->rigid_flag) break; + if (i < modify->nfix) fix_rigid = modify->fix[i]; + + if(pairstyle == GRANULAR) { + tangential_history_index = 0; + if (roll_history) { + if (tangential_history) roll_history_index = 3; + else roll_history_index = 0; + } + if (twist_history) { + if (tangential_history) { + if (roll_history) twist_history_index = 6; + else twist_history_index = 3; + } + else{ + if (roll_history) twist_history_index = 3; + else twist_history_index = 0; + } + } + if (normal_model == JKR) { + tangential_history_index += 1; + roll_history_index += 1; + twist_history_index += 1; + } + if (tangential_model == TANGENTIAL_MINDLIN_RESCALE || + tangential_model == TANGENTIAL_MINDLIN_RESCALE_FORCE) { + roll_history_index += 1; + twist_history_index += 1; + } + + if (damping_model == TSUJI) { + double cor = normal_coeffs[1]; + normal_coeffs[1] = 1.2728-4.2783*cor+11.087*pow(cor,2)-22.348*pow(cor,3)+ + 27.467*pow(cor,4)-18.022*pow(cor,5)+ + 4.8218*pow(cor,6); + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixWallGranOld::setup(int vflag) +{ + if (utils::strmatch(update->integrate_style,"^verlet")) + post_force(vflag); + else { + (dynamic_cast(update->integrate))->copy_flevel_f(nlevels_respa-1); + post_force_respa(vflag,nlevels_respa-1,0); + (dynamic_cast(update->integrate))->copy_f_flevel(nlevels_respa-1); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixWallGranOld::post_force(int /*vflag*/) +{ + int i,j; + double dx,dy,dz,del1,del2,delxy,delr,rsq,rwall,meff; + double vwall[3]; + + // do not update history during setup + + history_update = 1; + if (update->setupflag) history_update = 0; + + // if just reneighbored: + // update rigid body masses for owned atoms if using FixRigid + // body[i] = which body atom I is in, -1 if none + // mass_body = mass of each rigid body + + if (neighbor->ago == 0 && fix_rigid) { + int tmp; + int *body = (int *) fix_rigid->extract("body",tmp); + auto mass_body = (double *) fix_rigid->extract("masstotal",tmp); + if (atom->nmax > nmax) { + memory->destroy(mass_rigid); + nmax = atom->nmax; + memory->create(mass_rigid,nmax,"wall/gran:mass_rigid"); + } + int nlocal = atom->nlocal; + for (i = 0; i < nlocal; i++) { + if (body[i] >= 0) mass_rigid[i] = mass_body[body[i]]; + else mass_rigid[i] = 0.0; + } + } + + // set position of wall to initial settings and velocity to 0.0 + // if wiggle or shear, set wall position and velocity accordingly + + double wlo = lo; + double whi = hi; + vwall[0] = vwall[1] = vwall[2] = 0.0; + if (wiggle) { + double arg = omega * (update->ntimestep - time_origin) * dt; + if (wallstyle == axis) { + wlo = lo + amplitude - amplitude*cos(arg); + whi = hi + amplitude - amplitude*cos(arg); + } + vwall[axis] = amplitude*omega*sin(arg); + } else if (wshear) vwall[axis] = vshear; + + // loop over all my atoms + // rsq = distance from wall + // dx,dy,dz = signed distance from wall + // for rotating cylinder, reset vwall based on particle position + // skip atom if not close enough to wall + // if wall was set to a null pointer, it's skipped since lo/hi are infinity + // compute force and torque on atom if close enough to wall + // via wall potential matched to pair potential + // set history if pair potential stores history + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double **omega = atom->omega; + double **torque = atom->torque; + double *radius = atom->radius; + double *rmass = atom->rmass; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + rwall = 0.0; + + if (peratom_flag) { + clear_stored_contacts(); + } + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + + dx = dy = dz = 0.0; + + if (wallstyle == XPLANE) { + del1 = x[i][0] - wlo; + del2 = whi - x[i][0]; + if (del1 < del2) dx = del1; + else dx = -del2; + } else if (wallstyle == YPLANE) { + del1 = x[i][1] - wlo; + del2 = whi - x[i][1]; + if (del1 < del2) dy = del1; + else dy = -del2; + } else if (wallstyle == ZPLANE) { + del1 = x[i][2] - wlo; + del2 = whi - x[i][2]; + if (del1 < del2) dz = del1; + else dz = -del2; + } else if (wallstyle == ZCYLINDER) { + delxy = sqrt(x[i][0]*x[i][0] + x[i][1]*x[i][1]); + delr = cylradius - delxy; + if (delr > radius[i]) { + dz = cylradius; + rwall = 0.0; + } else { + dx = -delr/delxy * x[i][0]; + dy = -delr/delxy * x[i][1]; + // rwall = -2r_c if inside cylinder, 2r_c outside + rwall = (delxy < cylradius) ? -2*cylradius : 2*cylradius; + if (wshear && axis != 2) { + vwall[0] += vshear * x[i][1]/delxy; + vwall[1] += -vshear * x[i][0]/delxy; + vwall[2] = 0.0; + } + } + } + + rsq = dx*dx + dy*dy + dz*dz; + + double rad; + if (pairstyle == GRANULAR && normal_model == JKR) { + rad = radius[i] + pulloff_distance(radius[i]); + } + else + rad = radius[i]; + + if (rsq > rad*rad) { + if (use_history) + for (j = 0; j < size_history; j++) + history_one[i][j] = 0.0; + } + else { + if (pairstyle == GRANULAR && normal_model == JKR && use_history) { + if ((history_one[i][0] == 0) && (rsq > radius[i]*radius[i])) { + // Particles have not contacted yet, + // and are outside of contact distance + for (j = 0; j < size_history; j++) + history_one[i][j] = 0.0; + continue; + } + } + + // meff = effective mass of sphere + // if I is part of rigid body, use body mass + + meff = rmass[i]; + if (fix_rigid && mass_rigid[i] > 0.0) meff = mass_rigid[i]; + + // store contact info + if (peratom_flag) { + array_atom[i][0] = 1.0; + array_atom[i][4] = x[i][0] - dx; + array_atom[i][5] = x[i][1] - dy; + array_atom[i][6] = x[i][2] - dz; + array_atom[i][7] = radius[i]; + } + + // invoke sphere/wall interaction + double *contact; + if (peratom_flag) + contact = array_atom[i]; + else + contact = nullptr; + + if (pairstyle == HOOKE) + hooke(rsq,dx,dy,dz,vwall,v[i],f[i], + omega[i],torque[i],radius[i],meff, contact); + else if (pairstyle == HOOKE_HISTORY) + hooke_history(rsq,dx,dy,dz,vwall,v[i],f[i], + omega[i],torque[i],radius[i],meff,history_one[i], + contact); + else if (pairstyle == HERTZ_HISTORY) + hertz_history(rsq,dx,dy,dz,vwall,rwall,v[i],f[i], + omega[i],torque[i],radius[i],meff,history_one[i], + contact); + else if (pairstyle == GRANULAR) + granular(rsq,dx,dy,dz,vwall,rwall,v[i],f[i], + omega[i],torque[i],radius[i],meff,history_one[i], + contact); + } + } + } +} + +void FixWallGranOld::clear_stored_contacts() { + const int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + for (int m = 0; m < size_peratom_cols; m++) { + array_atom[i][m] = 0.0; + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixWallGranOld::post_force_respa(int vflag, int ilevel, int /*iloop*/) +{ + if (ilevel == nlevels_respa-1) post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixWallGranOld::hooke(double rsq, double dx, double dy, double dz, + double *vwall, double *v, + double *f, double *omega, double *torque, + double radius, double meff, double* contact) +{ + double r,vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3; + double wr1,wr2,wr3,damp,ccel,vtr1,vtr2,vtr3,vrel; + double fn,fs,ft,fs1,fs2,fs3,fx,fy,fz,tor1,tor2,tor3,rinv,rsqinv; + + r = sqrt(rsq); + rinv = 1.0/r; + rsqinv = 1.0/rsq; + + // relative translational velocity + + vr1 = v[0] - vwall[0]; + vr2 = v[1] - vwall[1]; + vr3 = v[2] - vwall[2]; + + // normal component + + vnnr = vr1*dx + vr2*dy + vr3*dz; + vn1 = dx*vnnr * rsqinv; + vn2 = dy*vnnr * rsqinv; + vn3 = dz*vnnr * rsqinv; + + // tangential component + + vt1 = vr1 - vn1; + vt2 = vr2 - vn2; + vt3 = vr3 - vn3; + + // relative rotational velocity + + wr1 = radius*omega[0] * rinv; + wr2 = radius*omega[1] * rinv; + wr3 = radius*omega[2] * rinv; + + // normal forces = Hookian contact + normal velocity damping + + damp = meff*gamman*vnnr*rsqinv; + ccel = kn*(radius-r)*rinv - damp; + if (limit_damping && (ccel < 0.0)) ccel = 0.0; + + // relative velocities + + vtr1 = vt1 - (dz*wr2-dy*wr3); + vtr2 = vt2 - (dx*wr3-dz*wr1); + vtr3 = vt3 - (dy*wr1-dx*wr2); + vrel = vtr1*vtr1 + vtr2*vtr2 + vtr3*vtr3; + vrel = sqrt(vrel); + + // force normalization + + fn = xmu * fabs(ccel*r); + fs = meff*gammat*vrel; + if (vrel != 0.0) ft = MIN(fn,fs) / vrel; + else ft = 0.0; + + // tangential force due to tangential velocity damping + + fs1 = -ft*vtr1; + fs2 = -ft*vtr2; + fs3 = -ft*vtr3; + + // forces & torques + + fx = dx*ccel + fs1; + fy = dy*ccel + fs2; + fz = dz*ccel + fs3; + + if (peratom_flag) { + contact[1] = fx; + contact[2] = fy; + contact[3] = fz; + } + + f[0] += fx; + f[1] += fy; + f[2] += fz; + + tor1 = rinv * (dy*fs3 - dz*fs2); + tor2 = rinv * (dz*fs1 - dx*fs3); + tor3 = rinv * (dx*fs2 - dy*fs1); + torque[0] -= radius*tor1; + torque[1] -= radius*tor2; + torque[2] -= radius*tor3; +} + +/* ---------------------------------------------------------------------- */ + +void FixWallGranOld::hooke_history(double rsq, double dx, double dy, double dz, + double *vwall, double *v, + double *f, double *omega, double *torque, + double radius, double meff, double *history, + double *contact) +{ + double r,vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3; + double wr1,wr2,wr3,damp,ccel,vtr1,vtr2,vtr3,vrel; + double fn,fs,fs1,fs2,fs3,fx,fy,fz,tor1,tor2,tor3; + double shrmag,rsht,rinv,rsqinv; + + r = sqrt(rsq); + rinv = 1.0/r; + rsqinv = 1.0/rsq; + + // relative translational velocity + + vr1 = v[0] - vwall[0]; + vr2 = v[1] - vwall[1]; + vr3 = v[2] - vwall[2]; + + // normal component + + vnnr = vr1*dx + vr2*dy + vr3*dz; + vn1 = dx*vnnr * rsqinv; + vn2 = dy*vnnr * rsqinv; + vn3 = dz*vnnr * rsqinv; + + // tangential component + + vt1 = vr1 - vn1; + vt2 = vr2 - vn2; + vt3 = vr3 - vn3; + + // relative rotational velocity + + wr1 = radius*omega[0] * rinv; + wr2 = radius*omega[1] * rinv; + wr3 = radius*omega[2] * rinv; + + // normal forces = Hookian contact + normal velocity damping + + damp = meff*gamman*vnnr*rsqinv; + ccel = kn*(radius-r)*rinv - damp; + if (limit_damping && (ccel < 0.0)) ccel = 0.0; + + // relative velocities + + vtr1 = vt1 - (dz*wr2-dy*wr3); + vtr2 = vt2 - (dx*wr3-dz*wr1); + vtr3 = vt3 - (dy*wr1-dx*wr2); + vrel = vtr1*vtr1 + vtr2*vtr2 + vtr3*vtr3; + vrel = sqrt(vrel); + + // shear history effects + + if (history_update) { + history[0] += vtr1*dt; + history[1] += vtr2*dt; + history[2] += vtr3*dt; + } + shrmag = sqrt(history[0]*history[0] + history[1]*history[1] + + history[2]*history[2]); + + // rotate shear displacements + + rsht = history[0]*dx + history[1]*dy + history[2]*dz; + rsht = rsht*rsqinv; + if (history_update) { + history[0] -= rsht*dx; + history[1] -= rsht*dy; + history[2] -= rsht*dz; + } + + // tangential forces = shear + tangential velocity damping + + fs1 = - (kt*history[0] + meff*gammat*vtr1); + fs2 = - (kt*history[1] + meff*gammat*vtr2); + fs3 = - (kt*history[2] + meff*gammat*vtr3); + + // rescale frictional displacements and forces if needed + + fs = sqrt(fs1*fs1 + fs2*fs2 + fs3*fs3); + fn = xmu * fabs(ccel*r); + + if (fs > fn) { + if (shrmag != 0.0) { + history[0] = (fn/fs) * (history[0] + meff*gammat*vtr1/kt) - + meff*gammat*vtr1/kt; + history[1] = (fn/fs) * (history[1] + meff*gammat*vtr2/kt) - + meff*gammat*vtr2/kt; + history[2] = (fn/fs) * (history[2] + meff*gammat*vtr3/kt) - + meff*gammat*vtr3/kt; + fs1 *= fn/fs ; + fs2 *= fn/fs; + fs3 *= fn/fs; + } else fs1 = fs2 = fs3 = 0.0; + } + + // forces & torques + + fx = dx*ccel + fs1; + fy = dy*ccel + fs2; + fz = dz*ccel + fs3; + + f[0] += fx; + f[1] += fy; + f[2] += fz; + + if (peratom_flag) { + contact[1] = fx; + contact[2] = fy; + contact[3] = fz; + } + + tor1 = rinv * (dy*fs3 - dz*fs2); + tor2 = rinv * (dz*fs1 - dx*fs3); + tor3 = rinv * (dx*fs2 - dy*fs1); + torque[0] -= radius*tor1; + torque[1] -= radius*tor2; + torque[2] -= radius*tor3; +} + +/* ---------------------------------------------------------------------- */ + +void FixWallGranOld::hertz_history(double rsq, double dx, double dy, double dz, + double *vwall, double rwall, double *v, + double *f, double *omega, double *torque, + double radius, double meff, double *history, + double *contact) +{ + double r,vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3; + double wr1,wr2,wr3,damp,ccel,vtr1,vtr2,vtr3,vrel; + double fn,fs,fs1,fs2,fs3,fx,fy,fz,tor1,tor2,tor3; + double shrmag,rsht,polyhertz,rinv,rsqinv; + + r = sqrt(rsq); + rinv = 1.0/r; + rsqinv = 1.0/rsq; + + // relative translational velocity + + vr1 = v[0] - vwall[0]; + vr2 = v[1] - vwall[1]; + vr3 = v[2] - vwall[2]; + + // normal component + + vnnr = vr1*dx + vr2*dy + vr3*dz; + vn1 = dx*vnnr / rsq; + vn2 = dy*vnnr / rsq; + vn3 = dz*vnnr / rsq; + + // tangential component + + vt1 = vr1 - vn1; + vt2 = vr2 - vn2; + vt3 = vr3 - vn3; + + // relative rotational velocity + + wr1 = radius*omega[0] * rinv; + wr2 = radius*omega[1] * rinv; + wr3 = radius*omega[2] * rinv; + + // normal forces = Hertzian contact + normal velocity damping + // rwall = 0 is flat wall case + // rwall positive or negative is curved wall + // will break (as it should) if rwall is negative and + // its absolute value < radius of particle + + damp = meff*gamman*vnnr*rsqinv; + ccel = kn*(radius-r)*rinv - damp; + if (rwall == 0.0) polyhertz = sqrt((radius-r)*radius); + else polyhertz = sqrt((radius-r)*radius*rwall/(rwall+radius)); + ccel *= polyhertz; + if (limit_damping && (ccel < 0.0)) ccel = 0.0; + + // relative velocities + + vtr1 = vt1 - (dz*wr2-dy*wr3); + vtr2 = vt2 - (dx*wr3-dz*wr1); + vtr3 = vt3 - (dy*wr1-dx*wr2); + vrel = vtr1*vtr1 + vtr2*vtr2 + vtr3*vtr3; + vrel = sqrt(vrel); + + // shear history effects + + if (history_update) { + history[0] += vtr1*dt; + history[1] += vtr2*dt; + history[2] += vtr3*dt; + } + shrmag = sqrt(history[0]*history[0] + history[1]*history[1] + + history[2]*history[2]); + + // rotate history displacements + + rsht = history[0]*dx + history[1]*dy + history[2]*dz; + rsht = rsht*rsqinv; + if (history_update) { + history[0] -= rsht*dx; + history[1] -= rsht*dy; + history[2] -= rsht*dz; + } + + // tangential forces = shear + tangential velocity damping + + fs1 = -polyhertz * (kt*history[0] + meff*gammat*vtr1); + fs2 = -polyhertz * (kt*history[1] + meff*gammat*vtr2); + fs3 = -polyhertz * (kt*history[2] + meff*gammat*vtr3); + + // rescale frictional displacements and forces if needed + + fs = sqrt(fs1*fs1 + fs2*fs2 + fs3*fs3); + fn = xmu * fabs(ccel*r); + + if (fs > fn) { + if (shrmag != 0.0) { + history[0] = (fn/fs) * (history[0] + meff*gammat*vtr1/kt) - + meff*gammat*vtr1/kt; + history[1] = (fn/fs) * (history[1] + meff*gammat*vtr2/kt) - + meff*gammat*vtr2/kt; + history[2] = (fn/fs) * (history[2] + meff*gammat*vtr3/kt) - + meff*gammat*vtr3/kt; + fs1 *= fn/fs ; + fs2 *= fn/fs; + fs3 *= fn/fs; + } else fs1 = fs2 = fs3 = 0.0; + } + + // forces & torques + + fx = dx*ccel + fs1; + fy = dy*ccel + fs2; + fz = dz*ccel + fs3; + + if (peratom_flag) { + contact[1] = fx; + contact[2] = fy; + contact[3] = fz; + } + + f[0] += fx; + f[1] += fy; + f[2] += fz; + + tor1 = rinv * (dy*fs3 - dz*fs2); + tor2 = rinv * (dz*fs1 - dx*fs3); + tor3 = rinv * (dx*fs2 - dy*fs1); + torque[0] -= radius*tor1; + torque[1] -= radius*tor2; + torque[2] -= radius*tor3; +} + +/* ---------------------------------------------------------------------- */ + +void FixWallGranOld::granular(double rsq, double dx, double dy, double dz, + double *vwall, double rwall, double *v, + double *f, double *omega, double *torque, + double radius, double meff, double *history, + double *contact) +{ + double fx,fy,fz,nx,ny,nz; + double r,rinv; + double Reff, delta, dR, dR2; + + double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3; + double wr1,wr2,wr3; + double vtr1,vtr2,vtr3,vrel; + + double knfac, damp_normal, damp_normal_prefactor; + double k_tangential, damp_tangential; + double Fne, Ft, Fdamp, Fntot, Fncrit, Fscrit, Frcrit; + double fs, fs1, fs2, fs3; + + double tor1,tor2,tor3; + double relrot1,relrot2,relrot3,vrl1,vrl2,vrl3; + + // for JKR + double R2, coh, F_pulloff, a, a2, E; + double t0, t1, t2, t3, t4, t5, t6; + double sqrt1, sqrt2, sqrt3; + + // rolling + double k_roll, damp_roll; + double torroll1, torroll2, torroll3; + double rollmag, rolldotn, scalefac; + double fr, fr1, fr2, fr3; + + // twisting + double k_twist, damp_twist, mu_twist; + double signtwist, magtwist, magtortwist, Mtcrit; + double tortwist1, tortwist2, tortwist3; + + double shrmag,rsht,prjmag; + bool frameupdate; + + r = sqrt(rsq); + E = normal_coeffs[0]; + + if (rwall == 0) Reff = radius; + else Reff = radius*rwall/(radius+rwall); + + rinv = 1.0/r; + + nx = dx*rinv; + ny = dy*rinv; + nz = dz*rinv; + + // relative translational velocity + + vr1 = v[0] - vwall[0]; + vr2 = v[1] - vwall[1]; + vr3 = v[2] - vwall[2]; + + // normal component + + vnnr = vr1*nx + vr2*ny + vr3*nz; //v_R . n + vn1 = nx*vnnr; + vn2 = ny*vnnr; + vn3 = nz*vnnr; + + delta = radius - r; + dR = delta*Reff; + if (normal_model == JKR) { + history[0] = 1.0; + E *= THREEQUARTERS; + R2=Reff*Reff; + coh = normal_coeffs[3]; + dR2 = dR*dR; + t0 = coh*coh*R2*R2*E; + t1 = PI27SQ*t0; + t2 = 8*dR*dR2*E*E*E; + t3 = 4*dR2*E; + sqrt1 = MAX(0, t0*(t1+2*t2)); // in case sqrt(0) < 0 due to precision issues + t4 = cbrt(t1+t2+THREEROOT3*MY_PI*sqrt(sqrt1)); + t5 = t3/t4 + t4/E; + sqrt2 = MAX(0, 2*dR + t5); + t6 = sqrt(sqrt2); + sqrt3 = MAX(0, 4*dR - t5 + SIXROOT6*coh*MY_PI*R2/(E*t6)); + a = INVROOT6*(t6 + sqrt(sqrt3)); + a2 = a*a; + knfac = normal_coeffs[0]*a; + Fne = knfac*a2/Reff - TWOPI*a2*sqrt(4*coh*E/(MY_PI*a)); + } else { + knfac = E; //Hooke + a = sqrt(dR); + Fne = knfac*delta; + if (normal_model != NORMAL_HOOKE) { + Fne *= a; + knfac *= a; + } + if (normal_model == DMT) + Fne -= 4*MY_PI*normal_coeffs[3]*Reff; + } + + if (damping_model == VELOCITY) { + damp_normal = 1; + } else if (damping_model == MASS_VELOCITY) { + damp_normal = meff; + } else if (damping_model == VISCOELASTIC) { + damp_normal = a*meff; + } else if (damping_model == TSUJI) { + damp_normal = sqrt(meff*knfac); + } else damp_normal = 0.0; + + damp_normal_prefactor = normal_coeffs[1]*damp_normal; + Fdamp = -damp_normal_prefactor*vnnr; + + Fntot = Fne + Fdamp; + if (limit_damping && (Fntot < 0.0)) Fntot = 0.0; + + //**************************************** + // tangential force, including history effects + //**************************************** + + // For linear, mindlin, mindlin_rescale: + // history = cumulative tangential displacement + // + // For mindlin/force, mindlin_rescale/force: + // history = cumulative tangential elastic force + + // tangential component + vt1 = vr1 - vn1; + vt2 = vr2 - vn2; + vt3 = vr3 - vn3; + + // relative rotational velocity + wr1 = radius*omega[0]; + wr2 = radius*omega[1]; + wr3 = radius*omega[2]; + + // relative tangential velocities + vtr1 = vt1 - (nz*wr2-ny*wr3); + vtr2 = vt2 - (nx*wr3-nz*wr1); + vtr3 = vt3 - (ny*wr1-nx*wr2); + vrel = vtr1*vtr1 + vtr2*vtr2 + vtr3*vtr3; + vrel = sqrt(vrel); + + if (normal_model == JKR) { + F_pulloff = 3*MY_PI*coh*Reff; + Fncrit = fabs(Fne + 2*F_pulloff); + } + else if (normal_model == DMT) { + F_pulloff = 4*MY_PI*coh*Reff; + Fncrit = fabs(Fne + 2*F_pulloff); + } + else{ + Fncrit = fabs(Fntot); + } + + //------------------------------ + // tangential forces + //------------------------------ + + k_tangential = tangential_coeffs[0]; + damp_tangential = tangential_coeffs[1]*damp_normal_prefactor; + Fscrit = tangential_coeffs[2] * Fncrit; + + int thist0 = tangential_history_index; + int thist1 = thist0 + 1; + int thist2 = thist1 + 1; + + if (tangential_history) { + if (tangential_model == TANGENTIAL_MINDLIN || + tangential_model == TANGENTIAL_MINDLIN_FORCE) { + k_tangential *= a; + } + else if (tangential_model == + TANGENTIAL_MINDLIN_RESCALE || + tangential_model == + TANGENTIAL_MINDLIN_RESCALE_FORCE){ + k_tangential *= a; + // on unloading, rescale the shear displacements/force + if (a < history[thist2+1]) { + double factor = a/history[thist2+1]; + history[thist0] *= factor; + history[thist1] *= factor; + history[thist2] *= factor; + } + } + + + // rotate and update displacements. + // see e.g. eq. 17 of Luding, Gran. Matter 2008, v10,p235 + if (history_update) { + rsht = history[thist0]*nx + history[thist1]*ny + history[thist2]*nz; + if (tangential_model == TANGENTIAL_MINDLIN_FORCE || + tangential_model == TANGENTIAL_MINDLIN_RESCALE_FORCE) + frameupdate = fabs(rsht) > EPSILON*Fscrit; + else + frameupdate = fabs(rsht)*k_tangential > EPSILON*Fscrit; + if (frameupdate) { + shrmag = sqrt(history[thist0]*history[thist0] + + history[thist1]*history[thist1] + + history[thist2]*history[thist2]); + // projection + history[thist0] -= rsht*nx; + history[thist1] -= rsht*ny; + history[thist2] -= rsht*nz; + + // also rescale to preserve magnitude + prjmag = sqrt(history[thist0]*history[thist0] + + history[thist1]*history[thist1] + history[thist2]*history[thist2]); + if (prjmag > 0) scalefac = shrmag/prjmag; + else scalefac = 0; + history[thist0] *= scalefac; + history[thist1] *= scalefac; + history[thist2] *= scalefac; + } + // update history + if (tangential_model == TANGENTIAL_HISTORY || + tangential_model == TANGENTIAL_MINDLIN || + tangential_model == TANGENTIAL_MINDLIN_RESCALE) { + history[thist0] += vtr1*dt; + history[thist1] += vtr2*dt; + history[thist2] += vtr3*dt; + } else{ + // tangential force + // see e.g. eq. 18 of Thornton et al, Pow. Tech. 2013, v223,p30-46 + history[thist0] -= k_tangential*vtr1*dt; + history[thist1] -= k_tangential*vtr2*dt; + history[thist2] -= k_tangential*vtr3*dt; + } + if (tangential_model == TANGENTIAL_MINDLIN_RESCALE || + tangential_model == TANGENTIAL_MINDLIN_RESCALE_FORCE) + history[thist2+1] = a; + } + + // tangential forces = history + tangential velocity damping + if (tangential_model == TANGENTIAL_HISTORY || + tangential_model == TANGENTIAL_MINDLIN || + tangential_model == TANGENTIAL_MINDLIN_RESCALE) { + fs1 = -k_tangential*history[thist0] - damp_tangential*vtr1; + fs2 = -k_tangential*history[thist1] - damp_tangential*vtr2; + fs3 = -k_tangential*history[thist2] - damp_tangential*vtr3; + } else { + fs1 = history[thist0] - damp_tangential*vtr1; + fs2 = history[thist1] - damp_tangential*vtr2; + fs3 = history[thist2] - damp_tangential*vtr3; + } + + // rescale frictional displacements and forces if needed + fs = sqrt(fs1*fs1 + fs2*fs2 + fs3*fs3); + if (fs > Fscrit) { + shrmag = sqrt(history[thist0]*history[thist0] + + history[thist1]*history[thist1] + + history[thist2]*history[thist2]); + if (shrmag != 0.0) { + if (tangential_model == TANGENTIAL_HISTORY || + tangential_model == TANGENTIAL_MINDLIN || + tangential_model == + TANGENTIAL_MINDLIN_RESCALE) { + history[thist0] = -1.0/k_tangential*(Fscrit*fs1/fs + + damp_tangential*vtr1); + history[thist1] = -1.0/k_tangential*(Fscrit*fs2/fs + + damp_tangential*vtr2); + history[thist2] = -1.0/k_tangential*(Fscrit*fs3/fs + + damp_tangential*vtr3); + } else { + history[thist0] = Fscrit*fs1/fs + damp_tangential*vtr1; + history[thist1] = Fscrit*fs2/fs + damp_tangential*vtr2; + history[thist2] = Fscrit*fs3/fs + damp_tangential*vtr3; + } + fs1 *= Fscrit/fs; + fs2 *= Fscrit/fs; + fs3 *= Fscrit/fs; + } else fs1 = fs2 = fs3 = 0.0; + } + } else { // classic pair gran/hooke (no history) + fs = damp_tangential*vrel; + if (vrel != 0.0) Ft = MIN(Fscrit,fs) / vrel; + else Ft = 0.0; + fs1 = -Ft*vtr1; + fs2 = -Ft*vtr2; + fs3 = -Ft*vtr3; + } + + //**************************************** + // rolling resistance + //**************************************** + + if (roll_model != ROLL_NONE || twist_model != TWIST_NONE) { + relrot1 = omega[0]; + relrot2 = omega[1]; + relrot3 = omega[2]; + } + if (roll_model != ROLL_NONE) { + // rolling velocity, + // see eq. 31 of Wang et al, Particuology v 23, p 49 (2015) + // This is different from the Marshall papers, + // which use the Bagi/Kuhn formulation + // for rolling velocity (see Wang et al for why the latter is wrong) + vrl1 = Reff*(relrot2*nz - relrot3*ny); //- 0.5*((radj-radi)/radsum)*vtr1; + vrl2 = Reff*(relrot3*nx - relrot1*nz); //- 0.5*((radj-radi)/radsum)*vtr2; + vrl3 = Reff*(relrot1*ny - relrot2*nx); //- 0.5*((radj-radi)/radsum)*vtr3; + + int rhist0 = roll_history_index; + int rhist1 = rhist0 + 1; + int rhist2 = rhist1 + 1; + + k_roll = roll_coeffs[0]; + damp_roll = roll_coeffs[1]; + Frcrit = roll_coeffs[2] * Fncrit; + + if (history_update) { + rolldotn = history[rhist0]*nx + history[rhist1]*ny + history[rhist2]*nz; + frameupdate = fabs(rolldotn)*k_roll > EPSILON*Frcrit; + if (frameupdate) { // rotate into tangential plane + rollmag = sqrt(history[rhist0]*history[rhist0] + + history[rhist1]*history[rhist1] + + history[rhist2]*history[rhist2]); + // projection + history[rhist0] -= rolldotn*nx; + history[rhist1] -= rolldotn*ny; + history[rhist2] -= rolldotn*nz; + + // also rescale to preserve magnitude + prjmag = sqrt(history[rhist0]*history[rhist0] + + history[rhist1]*history[rhist1] + + history[rhist2]*history[rhist2]); + + if (prjmag > 0) scalefac = rollmag/prjmag; + else scalefac = 0; + history[rhist0] *= scalefac; + history[rhist1] *= scalefac; + history[rhist2] *= scalefac; + } + history[rhist0] += vrl1*dt; + history[rhist1] += vrl2*dt; + history[rhist2] += vrl3*dt; + } + + fr1 = -k_roll*history[rhist0] - damp_roll*vrl1; + fr2 = -k_roll*history[rhist1] - damp_roll*vrl2; + fr3 = -k_roll*history[rhist2] - damp_roll*vrl3; + + // rescale frictional displacements and forces if needed + fr = sqrt(fr1*fr1 + fr2*fr2 + fr3*fr3); + if (fr > Frcrit) { + rollmag = sqrt(history[rhist0]*history[rhist0] + + history[rhist1]*history[rhist1] + + history[rhist2]*history[rhist2]); + if (rollmag != 0.0) { + history[rhist0] = -1.0/k_roll*(Frcrit*fr1/fr + damp_roll*vrl1); + history[rhist1] = -1.0/k_roll*(Frcrit*fr2/fr + damp_roll*vrl2); + history[rhist2] = -1.0/k_roll*(Frcrit*fr3/fr + damp_roll*vrl3); + fr1 *= Frcrit/fr; + fr2 *= Frcrit/fr; + fr3 *= Frcrit/fr; + } else fr1 = fr2 = fr3 = 0.0; + } + } + + //**************************************** + // twisting torque, including history effects + //**************************************** + + if (twist_model != TWIST_NONE) { + magtwist = relrot1*nx + relrot2*ny + relrot3*nz; //Omega_T (eq 29 of Marshall) + if (twist_model == TWIST_MARSHALL) { + k_twist = 0.5*k_tangential*a*a;; // eq 32 of Marshall paper + damp_twist = 0.5*damp_tangential*a*a; + mu_twist = TWOTHIRDS*a*tangential_coeffs[2]; + } + else{ + k_twist = twist_coeffs[0]; + damp_twist = twist_coeffs[1]; + mu_twist = twist_coeffs[2]; + } + if (history_update) { + history[twist_history_index] += magtwist*dt; + } + // M_t torque (eq 30) + magtortwist = -k_twist*history[twist_history_index] - damp_twist*magtwist; + signtwist = (magtwist > 0) - (magtwist < 0); + Mtcrit = mu_twist*Fncrit; // critical torque (eq 44) + if (fabs(magtortwist) > Mtcrit) { + history[twist_history_index] = 1.0/k_twist*(Mtcrit*signtwist - + damp_twist*magtwist); + magtortwist = -Mtcrit * signtwist; // eq 34 + } + } + + // apply forces & torques + + fx = nx*Fntot + fs1; + fy = ny*Fntot + fs2; + fz = nz*Fntot + fs3; + + if (peratom_flag) { + contact[1] = fx; + contact[2] = fy; + contact[3] = fz; + } + + f[0] += fx; + f[1] += fy; + f[2] += fz; + + tor1 = ny*fs3 - nz*fs2; + tor2 = nz*fs1 - nx*fs3; + tor3 = nx*fs2 - ny*fs1; + + torque[0] -= radius*tor1; + torque[1] -= radius*tor2; + torque[2] -= radius*tor3; + + if (twist_model != TWIST_NONE) { + tortwist1 = magtortwist * nx; + tortwist2 = magtortwist * ny; + tortwist3 = magtortwist * nz; + + torque[0] += tortwist1; + torque[1] += tortwist2; + torque[2] += tortwist3; + } + + if (roll_model != ROLL_NONE) { + torroll1 = Reff*(ny*fr3 - nz*fr2); //n cross fr + torroll2 = Reff*(nz*fr1 - nx*fr3); + torroll3 = Reff*(nx*fr2 - ny*fr1); + + torque[0] += torroll1; + torque[1] += torroll2; + torque[2] += torroll3; + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based arrays +------------------------------------------------------------------------- */ + +double FixWallGranOld::memory_usage() +{ + int nmax = atom->nmax; + double bytes = 0.0; + if (use_history) bytes += (double)nmax*size_history * sizeof(double); // shear history + if (fix_rigid) bytes += (double)nmax * sizeof(int); // mass_rigid + // store contacts + if (peratom_flag) bytes += (double)nmax*size_peratom_cols*sizeof(double); + return bytes; +} + +/* ---------------------------------------------------------------------- + allocate local atom-based arrays +------------------------------------------------------------------------- */ + +void FixWallGranOld::grow_arrays(int nmax) +{ + if (use_history) memory->grow(history_one,nmax,size_history,"fix_wall_gran_old:history_one"); + if (peratom_flag) { + memory->grow(array_atom,nmax,size_peratom_cols,"fix_wall_gran_old:array_atom"); + } +} + +/* ---------------------------------------------------------------------- + copy values within local atom-based arrays +------------------------------------------------------------------------- */ + +void FixWallGranOld::copy_arrays(int i, int j, int /*delflag*/) +{ + if (use_history) + for (int m = 0; m < size_history; m++) + history_one[j][m] = history_one[i][m]; + if (peratom_flag) { + for (int m = 0; m < size_peratom_cols; m++) + array_atom[j][m] = array_atom[i][m]; + } +} + +/* ---------------------------------------------------------------------- + initialize one atom's array values, called when atom is created +------------------------------------------------------------------------- */ + +void FixWallGranOld::set_arrays(int i) +{ + if (use_history) + for (int m = 0; m < size_history; m++) + history_one[i][m] = 0; + if (peratom_flag) { + for (int m = 0; m < size_peratom_cols; m++) + array_atom[i][m] = 0; + } +} + +/* ---------------------------------------------------------------------- + pack values in local atom-based arrays for exchange with another proc +------------------------------------------------------------------------- */ + +int FixWallGranOld::pack_exchange(int i, double *buf) +{ + int n = 0; + if (use_history) { + for (int m = 0; m < size_history; m++) + buf[n++] = history_one[i][m]; + } + if (peratom_flag) { + for (int m = 0; m < size_peratom_cols; m++) + buf[n++] = array_atom[i][m]; + } + return n; +} + +/* ---------------------------------------------------------------------- + unpack values into local atom-based arrays after exchange +------------------------------------------------------------------------- */ + +int FixWallGranOld::unpack_exchange(int nlocal, double *buf) +{ + int n = 0; + if (use_history) { + for (int m = 0; m < size_history; m++) + history_one[nlocal][m] = buf[n++]; + } + if (peratom_flag) { + for (int m = 0; m < size_peratom_cols; m++) + array_atom[nlocal][m] = buf[n++]; + } + return n; +} + +/* ---------------------------------------------------------------------- + pack values in local atom-based arrays for restart file +------------------------------------------------------------------------- */ + +int FixWallGranOld::pack_restart(int i, double *buf) +{ + if (!use_history) return 0; + + int n = 0; + // pack buf[0] this way because other fixes unpack it + buf[n++] = size_history + 1; + for (int m = 0; m < size_history; m++) + buf[n++] = history_one[i][m]; + return n; +} + +/* ---------------------------------------------------------------------- + unpack values from atom->extra array to restart the fix +------------------------------------------------------------------------- */ + +void FixWallGranOld::unpack_restart(int nlocal, int nth) +{ + if (!use_history) return; + + double **extra = atom->extra; + + // skip to Nth set of extra values + // unpack the Nth first values this way because other fixes pack them + + int m = 0; + for (int i = 0; i < nth; i++) m += static_cast (extra[nlocal][m]); + m++; + + for (int i = 0; i < size_history; i++) + history_one[nlocal][i] = extra[nlocal][m++]; +} + +/* ---------------------------------------------------------------------- + maxsize of any atom's restart data +------------------------------------------------------------------------- */ + +int FixWallGranOld::maxsize_restart() +{ + if (!use_history) return 0; + return 1 + size_history; +} + +/* ---------------------------------------------------------------------- + size of atom nlocal's restart data +------------------------------------------------------------------------- */ + +int FixWallGranOld::size_restart(int /*nlocal*/) +{ + if (!use_history) return 0; + return 1 + size_history; +} + +/* ---------------------------------------------------------------------- */ + +void FixWallGranOld::reset_dt() +{ + dt = update->dt; +} + +double FixWallGranOld::pulloff_distance(double radius) +{ + double coh, E, a, dist; + coh = normal_coeffs[3]; + E = normal_coeffs[0]*THREEQUARTERS; + a = cbrt(9*MY_PI*coh*radius/(4*E)); + dist = a*a/radius - 2*sqrt(MY_PI*coh*a/E); + return dist; +} + diff --git a/src/KOKKOS/fix_wall_gran_old.h b/src/KOKKOS/fix_wall_gran_old.h new file mode 100644 index 0000000000..a866100bc2 --- /dev/null +++ b/src/KOKKOS/fix_wall_gran_old.h @@ -0,0 +1,121 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(WALL/GRAN/OLD,FixWallGranOld); +// clang-format on +#else + +#ifndef LMP_FIX_WALL_GRAN_OLD_H +#define LMP_FIX_WALL_GRAN_OLD_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixWallGranOld : public Fix { + public: + enum { HOOKE, HOOKE_HISTORY, HERTZ_HISTORY, GRANULAR }; + enum { NORMAL_NONE, NORMAL_HOOKE, NORMAL_HERTZ, HERTZ_MATERIAL, DMT, JKR }; + + FixWallGranOld(class LAMMPS *, int, char **); + ~FixWallGranOld() override; + int setmask() override; + void init() override; + void setup(int) override; + void post_force(int) override; + void post_force_respa(int, int, int) override; + + double memory_usage() override; + void grow_arrays(int) override; + void copy_arrays(int, int, int) override; + void set_arrays(int) override; + int pack_exchange(int, double *) override; + int unpack_exchange(int, double *) override; + int pack_restart(int, double *) override; + void unpack_restart(int, int) override; + int size_restart(int) override; + int maxsize_restart() override; + void reset_dt() override; + + void hooke(double, double, double, double, double *, double *, double *, double *, double *, + double, double, double *); + void hooke_history(double, double, double, double, double *, double *, double *, double *, + double *, double, double, double *, double *); + void hertz_history(double, double, double, double, double *, double, double *, double *, double *, + double *, double, double, double *, double *); + void granular(double, double, double, double, double *, double, double *, double *, double *, + double *, double, double, double *, double *); + + double pulloff_distance(double); + + protected: + int wallstyle, wiggle, wshear, axis; + int pairstyle, nlevels_respa; + bigint time_origin; + double kn, kt, gamman, gammat, xmu; + + // for granular model choices + int normal_model, damping_model; + int tangential_model, roll_model, twist_model; + int limit_damping; + + // history flags + int normal_history, tangential_history, roll_history, twist_history; + + // indices of history entries + int normal_history_index; + int tangential_history_index; + int roll_history_index; + int twist_history_index; + + // material coefficients + double Emod, poiss, Gmod; + + // contact model coefficients + double normal_coeffs[4]; + double tangential_coeffs[3]; + double roll_coeffs[3]; + double twist_coeffs[3]; + + double lo, hi, cylradius; + double amplitude, period, omega, vshear; + double dt; + char *idregion; + + int use_history; // if particle/wall interaction stores history + int history_update; // flag for whether shear history is updated + int size_history; // # of shear history values per contact + + // shear history for single contact per particle + + double **history_one; + + // rigid body masses for use in granular interactions + + class Fix *fix_rigid; // ptr to rigid body fix, null pointer if none + double *mass_rigid; // rigid mass for owned+ghost atoms + int nmax; // allocated size of mass_rigid + + // store particle interactions + + int store; + + void clear_stored_contacts(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index 8b45c786e5..91ea6d37ac 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -93,6 +93,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) reverse_pair_comm_changed = 0; forward_fix_comm_changed = 0; reverse_comm_changed = 0; + sort_changed = 0; delete memory; memory = new MemoryKokkos(lmp); @@ -250,6 +251,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 0; forward_pair_comm_classic = reverse_pair_comm_classic = forward_fix_comm_classic = 0; + sort_classic = 0; exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0; } else { @@ -264,6 +266,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 1; forward_pair_comm_classic = reverse_pair_comm_classic = forward_fix_comm_classic = 1; + sort_classic = 1; exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0; } @@ -478,6 +481,14 @@ void KokkosLMP::accelerator(int narg, char **arg) } else error->all(FLERR,"Illegal package kokkos command"); reverse_comm_changed = 0; iarg += 2; + } else if (strcmp(arg[iarg],"sort") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); + else if (strcmp(arg[iarg+1],"no") == 0) sort_classic = 1; + else if (strcmp(arg[iarg+1],"host") == 0) sort_classic = 1; + else if (strcmp(arg[iarg+1],"device") == 0) sort_classic = 0; + else error->all(FLERR,"Illegal package kokkos command"); + sort_changed = 0; + iarg += 2; } else if ((strcmp(arg[iarg],"gpu/aware") == 0) || (strcmp(arg[iarg],"cuda/aware") == 0)) { if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); @@ -533,6 +544,13 @@ void KokkosLMP::accelerator(int narg, char **arg) } } + if (lmp->pair_only_flag) { + if (sort_classic == 0) { + sort_classic = 1; + sort_changed = 1; + } + } + // if "gpu/aware on" and "pair/only off", and comm flags were changed previously, change them back if (gpu_aware_flag && !lmp->pair_only_flag) { @@ -562,6 +580,13 @@ void KokkosLMP::accelerator(int narg, char **arg) } } + if (lmp->pair_only_flag) { + if (sort_changed) { + sort_classic = 0; + sort_changed = 0; + } + } + #endif // set newton flags diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h index 08b6730e50..adfc1fc646 100644 --- a/src/KOKKOS/kokkos.h +++ b/src/KOKKOS/kokkos.h @@ -33,6 +33,7 @@ class KokkosLMP : protected Pointers { int reverse_pair_comm_classic; int forward_fix_comm_classic; int reverse_comm_classic; + int sort_classic; int exchange_comm_on_host; int forward_comm_on_host; int reverse_comm_on_host; @@ -42,6 +43,7 @@ class KokkosLMP : protected Pointers { int reverse_pair_comm_changed; int forward_fix_comm_changed; int reverse_comm_changed; + int sort_changed; int nthreads,ngpus; int auto_sync; int gpu_aware_flag; diff --git a/src/KOKKOS/kokkos_base.h b/src/KOKKOS/kokkos_base.h index 6ab9b76c1c..7d9ecb5d80 100644 --- a/src/KOKKOS/kokkos_base.h +++ b/src/KOKKOS/kokkos_base.h @@ -17,6 +17,8 @@ #include "kokkos_type.h" +#include + namespace LAMMPS_NS { class KokkosBase { @@ -42,6 +44,20 @@ class KokkosBase { // Region virtual void match_all_kokkos(int, DAT::tdual_int_1d) {} + + // Fix + virtual int pack_exchange_kokkos(const int & /*nsend*/, DAT::tdual_xfloat_2d & /*k_buf*/, + DAT::tdual_int_1d /*k_sendlist*/, + DAT::tdual_int_1d /*k_copylist*/, + ExecutionSpace /*space*/) { return 0; } + virtual void unpack_exchange_kokkos(DAT::tdual_xfloat_2d & /*k_buf*/, + DAT::tdual_int_1d & /*indices*/, int /*nrecv*/, + ExecutionSpace /*space*/) {} + + using KeyViewType = DAT::t_x_array; + using BinOp = BinOp3DLAMMPS; + virtual void + sort_kokkos(Kokkos::BinSort & /*Sorter*/) {} }; } diff --git a/src/KOKKOS/kokkos_base_fft.h b/src/KOKKOS/kokkos_base_fft.h index 55805acfd1..08369b3c78 100644 --- a/src/KOKKOS/kokkos_base_fft.h +++ b/src/KOKKOS/kokkos_base_fft.h @@ -23,7 +23,7 @@ class KokkosBaseFFT { public: KokkosBaseFFT() {} - //Kspace + // Kspace virtual void pack_forward_grid_kokkos(int, FFT_DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {}; virtual void unpack_forward_grid_kokkos(int, FFT_DAT::tdual_FFT_SCALAR_1d &, int, int, DAT::tdual_int_2d &, int) {}; virtual void pack_reverse_grid_kokkos(int, FFT_DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {}; diff --git a/src/KOKKOS/kokkos_few.h b/src/KOKKOS/kokkos_few.h index 48f6ed7390..96cbd1681f 100644 --- a/src/KOKKOS/kokkos_few.h +++ b/src/KOKKOS/kokkos_few.h @@ -28,42 +28,21 @@ class Few { KOKKOS_INLINE_FUNCTION Few(Few const& rhs) { for (std::size_t i = 0; i < n; ++i) new (data() + i) T(rhs[i]); } - KOKKOS_INLINE_FUNCTION Few(Few const volatile& rhs) { - for (std::size_t i = 0; i < n; ++i) new (data() + i) T(rhs[i]); - } - KOKKOS_INLINE_FUNCTION void operator=(Few const& rhs) volatile { - for (std::size_t i = 0; i < n; ++i) data()[i] = rhs[i]; - } KOKKOS_INLINE_FUNCTION void operator=(Few const& rhs) { for (std::size_t i = 0; i < n; ++i) data()[i] = rhs[i]; } - KOKKOS_INLINE_FUNCTION void operator=(Few const volatile& rhs) { - for (std::size_t i = 0; i < n; ++i) data()[i] = rhs[i]; - } KOKKOS_INLINE_FUNCTION T* data() { return reinterpret_cast(array_); } KOKKOS_INLINE_FUNCTION T const* data() const { return reinterpret_cast(array_); } - KOKKOS_INLINE_FUNCTION T volatile* data() volatile { - return reinterpret_cast(array_); - } - KOKKOS_INLINE_FUNCTION T const volatile* data() const volatile { - return reinterpret_cast(array_); - } KOKKOS_INLINE_FUNCTION T& operator[](std::size_t i) { return data()[i]; } KOKKOS_INLINE_FUNCTION T const& operator[](std::size_t i) const { return data()[i]; } - KOKKOS_INLINE_FUNCTION T volatile& operator[](std::size_t i) volatile { - return data()[i]; - } - KOKKOS_INLINE_FUNCTION T const volatile& operator[](std::size_t i) const volatile { - return data()[i]; - } }; #endif diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index a496f6ff94..555c7fa9ae 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -64,23 +64,11 @@ namespace Kokkos { z+=tmp.z; } KOKKOS_INLINE_FUNCTION - void operator += (const lmp_float3& tmp) volatile { - x+=tmp.x; - y+=tmp.y; - z+=tmp.z; - } - KOKKOS_INLINE_FUNCTION void operator = (const lmp_float3& tmp) { x=tmp.x; y=tmp.y; z=tmp.z; } - KOKKOS_INLINE_FUNCTION - void operator = (const lmp_float3& tmp) volatile { - x=tmp.x; - y=tmp.y; - z=tmp.z; - } }; struct lmp_double3 { @@ -95,23 +83,11 @@ namespace Kokkos { z+=tmp.z; } KOKKOS_INLINE_FUNCTION - void operator += (const lmp_double3& tmp) volatile { - x+=tmp.x; - y+=tmp.y; - z+=tmp.z; - } - KOKKOS_INLINE_FUNCTION void operator = (const lmp_double3& tmp) { x=tmp.x; y=tmp.y; z=tmp.z; } - KOKKOS_INLINE_FUNCTION - void operator = (const lmp_double3& tmp) volatile { - x=tmp.x; - y=tmp.y; - z=tmp.z; - } }; template @@ -139,23 +115,11 @@ struct t_scalar3 { return *this; } - KOKKOS_FORCEINLINE_FUNCTION - t_scalar3 operator= (const volatile t_scalar3& rhs) { - x = rhs.x; y = rhs.y; z = rhs.z; - return *this; - } - KOKKOS_FORCEINLINE_FUNCTION t_scalar3 operator+= (const t_scalar3& rhs) { x += rhs.x; y += rhs.y; z += rhs.z; return *this; } - - KOKKOS_FORCEINLINE_FUNCTION - t_scalar3 operator+= (const volatile t_scalar3& rhs) volatile { - x += rhs.x; y += rhs.y; z += rhs.z; - return *this; - } }; template @@ -429,14 +393,6 @@ struct s_EV_FLOAT { for (int i = 0; i < 6; ++i) v[i] += rhs.v[i]; } - - KOKKOS_INLINE_FUNCTION - void operator+=(const volatile s_EV_FLOAT &rhs) volatile { - evdwl += rhs.evdwl; - ecoul += rhs.ecoul; - for (int i = 0; i < 6; ++i) - v[i] += rhs.v[i]; - } }; typedef struct s_EV_FLOAT EV_FLOAT; @@ -464,16 +420,6 @@ struct s_EV_FLOAT_REAX { for (int i = 0; i < 9; ++i) ereax[i] += rhs.ereax[i]; } - - KOKKOS_INLINE_FUNCTION - void operator+=(const volatile s_EV_FLOAT_REAX &rhs) volatile { - evdwl += rhs.evdwl; - ecoul += rhs.ecoul; - for (int i = 0; i < 6; ++i) - v[i] += rhs.v[i]; - for (int i = 0; i < 9; ++i) - ereax[i] += rhs.ereax[i]; - } }; typedef struct s_EV_FLOAT_REAX EV_FLOAT_REAX; @@ -501,16 +447,6 @@ struct s_FEV_FLOAT { for (int i = 0; i < 3; ++i) f[i] += rhs.f[i]; } - - KOKKOS_INLINE_FUNCTION - void operator+=(const volatile s_FEV_FLOAT &rhs) volatile { - evdwl += rhs.evdwl; - ecoul += rhs.ecoul; - for (int i = 0; i < 6; ++i) - v[i] += rhs.v[i]; - for (int i = 0; i < 3; ++i) - f[i] += rhs.f[i]; - } }; typedef struct s_FEV_FLOAT FEV_FLOAT; @@ -534,15 +470,67 @@ struct alignas(2*sizeof(F_FLOAT)) s_FLOAT2 { v[0] += rhs.v[0]; v[1] += rhs.v[1]; } - - KOKKOS_INLINE_FUNCTION - void operator+=(const volatile s_FLOAT2 &rhs) volatile { - v[0] += rhs.v[0]; - v[1] += rhs.v[1]; - } }; typedef struct s_FLOAT2 F_FLOAT2; +template +struct BinOp3DLAMMPS { + int max_bins_[3] = {}; + double mul_[3] = {}; + double min_[3] = {}; + + BinOp3DLAMMPS() = default; + + BinOp3DLAMMPS(int max_bins__[], typename KeyViewType::const_value_type min[], + typename KeyViewType::const_value_type max[]) { + max_bins_[0] = max_bins__[0]; + max_bins_[1] = max_bins__[1]; + max_bins_[2] = max_bins__[2]; + mul_[0] = static_cast(max_bins__[0]) / + (static_cast(max[0]) - static_cast(min[0])); + mul_[1] = static_cast(max_bins__[1]) / + (static_cast(max[1]) - static_cast(min[1])); + mul_[2] = static_cast(max_bins__[2]) / + (static_cast(max[2]) - static_cast(min[2])); + min_[0] = static_cast(min[0]); + min_[1] = static_cast(min[1]); + min_[2] = static_cast(min[2]); + } + + template + KOKKOS_INLINE_FUNCTION int bin(ViewType& keys, const int& i) const { + int ix = static_cast ((keys(i, 0) - min_[0]) * mul_[0]); + int iy = static_cast ((keys(i, 1) - min_[1]) * mul_[1]); + int iz = static_cast ((keys(i, 2) - min_[2]) * mul_[2]); + ix = MAX(ix,0); + iy = MAX(iy,0); + iz = MAX(iz,0); + ix = MIN(ix,max_bins_[0]-1); + iy = MIN(iy,max_bins_[1]-1); + iz = MIN(iz,max_bins_[2]-1); + const int ibin = iz*max_bins_[1]*max_bins_[0] + iy*max_bins_[0] + ix; + return ibin; + } + + KOKKOS_INLINE_FUNCTION + int max_bins() const { return max_bins_[0] * max_bins_[1] * max_bins_[2]; } + + template + KOKKOS_INLINE_FUNCTION bool operator()(ViewType& keys, iType1& i1, + iType2& i2) const { + if (keys(i1, 2) > keys(i2, 2)) + return true; + else if (keys(i1, 2) == keys(i2, 2)) { + if (keys(i1, 1) > keys(i2, 1)) + return true; + else if (keys(i1, 1) == keys(i2, 1)) { + if (keys(i1, 0) > keys(i2, 0)) return true; + } + } + return false; + } +}; + #ifndef PREC_POS #define PREC_POS PRECISION #endif @@ -583,13 +571,19 @@ struct dual_hash_type { host_hash_type h_view; template - KOKKOS_INLINE_FUNCTION std::enable_if_t<(std::is_same::value || Kokkos::SpaceAccessibility::accessible),hash_type&> view() {return d_view;} template - KOKKOS_INLINE_FUNCTION std::enable_if_t::value || Kokkos::SpaceAccessibility::accessible),host_hash_type&> view() {return h_view;} + template + KOKKOS_INLINE_FUNCTION + std::enable_if_t<(std::is_same::value || Kokkos::SpaceAccessibility::accessible),const hash_type&> const_view() const {return d_view;} + + template + KOKKOS_INLINE_FUNCTION + std::enable_if_t::value || Kokkos::SpaceAccessibility::accessible),const host_hash_type&> const_view() const {return h_view;} + }; template diff --git a/src/KOKKOS/min_linesearch_kokkos.h b/src/KOKKOS/min_linesearch_kokkos.h index bf0b886b0c..5aae6e4487 100644 --- a/src/KOKKOS/min_linesearch_kokkos.h +++ b/src/KOKKOS/min_linesearch_kokkos.h @@ -31,12 +31,6 @@ namespace LAMMPS_NS { d1 += rhs.d1; return *this; } - - KOKKOS_INLINE_FUNCTION - void operator+=(const volatile s_double2 &rhs) volatile { - d0 += rhs.d0; - d1 += rhs.d1; - } }; //typedef s_double2 double2; diff --git a/src/KOKKOS/modify_kokkos.cpp b/src/KOKKOS/modify_kokkos.cpp index 9d8c16603e..0b81a1cabb 100644 --- a/src/KOKKOS/modify_kokkos.cpp +++ b/src/KOKKOS/modify_kokkos.cpp @@ -392,6 +392,24 @@ void ModifyKokkos::final_integrate() } } +/* ---------------------------------------------------------------------- + fused initial and final integrate call, only for relevant fixes +------------------------------------------------------------------------- */ + +void ModifyKokkos::fused_integrate(int vflag) +{ + for (int i = 0; i < n_final_integrate; i++) { + atomKK->sync(fix[list_final_integrate[i]]->execution_space, + fix[list_final_integrate[i]]->datamask_read); + int prev_auto_sync = lmp->kokkos->auto_sync; + if (!fix[list_final_integrate[i]]->kokkosable) lmp->kokkos->auto_sync = 1; + fix[list_final_integrate[i]]->fused_integrate(vflag); + lmp->kokkos->auto_sync = prev_auto_sync; + atomKK->modified(fix[list_final_integrate[i]]->execution_space, + fix[list_final_integrate[i]]->datamask_modify); + } +} + /* ---------------------------------------------------------------------- end-of-timestep call, only for relevant fixes only call fix->end_of_step() on timesteps that are multiples of nevery @@ -881,3 +899,22 @@ int ModifyKokkos::min_reset_ref() } return itmpall; } + +/* ---------------------------------------------------------------------- + check if initial and final integrate can be fused +------------------------------------------------------------------------- */ + +int ModifyKokkos::check_fuse_integrate() +{ + int fuse_integrate_flag = 1; + + for (int i = 0; i < n_initial_integrate; i++) + if (!fix[list_initial_integrate[i]]->fuse_integrate_flag) + fuse_integrate_flag = 0; + + for (int i = 0; i < n_final_integrate; i++) + if (!fix[list_final_integrate[i]]->fuse_integrate_flag) + fuse_integrate_flag = 0; + + return fuse_integrate_flag; +} diff --git a/src/KOKKOS/modify_kokkos.h b/src/KOKKOS/modify_kokkos.h index 5edf5cd662..527518219c 100644 --- a/src/KOKKOS/modify_kokkos.h +++ b/src/KOKKOS/modify_kokkos.h @@ -39,6 +39,7 @@ class ModifyKokkos : public Modify { void pre_reverse(int,int) override; void post_force(int) override; void final_integrate() override; + void fused_integrate(int) override; void end_of_step() override; double energy_couple() override; double energy_global() override; @@ -69,6 +70,8 @@ class ModifyKokkos : public Modify { int min_dof() override; int min_reset_ref() override; + int check_fuse_integrate(); + protected: }; diff --git a/src/KOKKOS/nbin_kokkos.cpp b/src/KOKKOS/nbin_kokkos.cpp index 0e582b85b9..e65cf4ecb7 100644 --- a/src/KOKKOS/nbin_kokkos.cpp +++ b/src/KOKKOS/nbin_kokkos.cpp @@ -17,6 +17,7 @@ #include "atom_kokkos.h" #include "atom_masks.h" #include "comm.h" +#include "memory_kokkos.h" #include "update.h" using namespace LAMMPS_NS; @@ -62,14 +63,14 @@ template void NBinKokkos::bin_atoms_setup(int nall) { if (mbins > (int)k_bins.d_view.extent(0)) { - k_bins = DAT::tdual_int_2d("Neighbor::d_bins",mbins,atoms_per_bin); + MemoryKokkos::realloc_kokkos(k_bins,"Neighbor::d_bins",mbins,atoms_per_bin); bins = k_bins.view(); - k_bincount = DAT::tdual_int_1d("Neighbor::d_bincount",mbins); + MemoryKokkos::realloc_kokkos(k_bincount,"Neighbor::d_bincount",mbins); bincount = k_bincount.view(); } if (nall > (int)k_atom2bin.d_view.extent(0)) { - k_atom2bin = DAT::tdual_int_1d("Neighbor::d_atom2bin",nall); + MemoryKokkos::realloc_kokkos(k_atom2bin,"Neighbor::d_atom2bin",nall); atom2bin = k_atom2bin.view(); } } diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h index 8ce7cd2e0a..d3875ce201 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.h +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -199,8 +199,8 @@ struct NPairSSAKokkosBinIDAtomsFunctor { } KOKKOS_INLINE_FUNCTION - void join (volatile value_type& dst, - const volatile value_type& src) const { + void join (value_type& dst, + const value_type& src) const { if (dst < src) dst = src; } @@ -226,8 +226,8 @@ struct NPairSSAKokkosBinIDGhostsFunctor { } KOKKOS_INLINE_FUNCTION - void join (volatile value_type& dst, - const volatile value_type& src) const { + void join (value_type& dst, + const value_type& src) const { if (dst < src) dst = src; } diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp index 0d231d7205..8132c6efb3 100644 --- a/src/KOKKOS/neigh_list_kokkos.cpp +++ b/src/KOKKOS/neigh_list_kokkos.cpp @@ -14,6 +14,7 @@ #include "neigh_list_kokkos.h" #include "kokkos.h" +#include "memory_kokkos.h" using namespace LAMMPS_NS; @@ -40,11 +41,10 @@ void NeighListKokkos::grow(int nmax) if (nmax <= maxatoms && (int)d_neighbors.extent(1) >= maxneighs) return; maxatoms = nmax; - k_ilist = DAT::tdual_int_1d("neighlist:ilist",maxatoms); + MemoryKokkos::realloc_kokkos(k_ilist,"neighlist:ilist",maxatoms); d_ilist = k_ilist.view(); d_numneigh = typename ArrayTypes::t_int_1d("neighlist:numneigh",maxatoms); - d_neighbors = typename ArrayTypes::t_neighbors_2d(); - d_neighbors = typename ArrayTypes::t_neighbors_2d(Kokkos::NoInit("neighlist:neighbors"),maxatoms,maxneighs); + MemoryKokkos::realloc_kokkos(d_neighbors,"neighlist:neighbors",maxatoms,maxneighs); if (lmp->kokkos->neigh_transpose) { d_neighbors_transpose = typename ArrayTypes::t_neighbors_2d_lr(); diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp index b64fb91434..0b40bce841 100644 --- a/src/KOKKOS/neighbor_kokkos.cpp +++ b/src/KOKKOS/neighbor_kokkos.cpp @@ -59,8 +59,6 @@ NeighborKokkos::~NeighborKokkos() memoryKK->destroy_kokkos(k_ex_type,ex_type); memoryKK->destroy_kokkos(k_ex1_type,ex1_type); memoryKK->destroy_kokkos(k_ex2_type,ex2_type); - memoryKK->destroy_kokkos(k_ex1_group,ex1_group); - memoryKK->destroy_kokkos(k_ex2_group,ex2_group); memoryKK->destroy_kokkos(k_ex_mol_group,ex_mol_group); memoryKK->destroy_kokkos(k_ex1_bit,ex1_bit); memoryKK->destroy_kokkos(k_ex2_bit,ex2_bit); @@ -337,14 +335,6 @@ void NeighborKokkos::modify_ex_type_grow_kokkos() { k_ex2_type.modify(); } -/* ---------------------------------------------------------------------- */ -void NeighborKokkos::modify_ex_group_grow_kokkos() { - memoryKK->grow_kokkos(k_ex1_group,ex1_group,maxex_group,"neigh:ex1_group"); - k_ex1_group.modify(); - memoryKK->grow_kokkos(k_ex2_group,ex2_group,maxex_group,"neigh:ex2_group"); - k_ex2_group.modify(); -} - /* ---------------------------------------------------------------------- */ void NeighborKokkos::modify_mol_group_grow_kokkos() { memoryKK->grow_kokkos(k_ex_mol_group,ex_mol_group,maxex_mol,"neigh:ex_mol_group"); diff --git a/src/KOKKOS/neighbor_kokkos.h b/src/KOKKOS/neighbor_kokkos.h index 2f470cbdb4..c879e9222c 100644 --- a/src/KOKKOS/neighbor_kokkos.h +++ b/src/KOKKOS/neighbor_kokkos.h @@ -50,7 +50,6 @@ class NeighborKokkos : public Neighbor { DAT::tdual_int_1d k_ex1_type,k_ex2_type; DAT::tdual_int_2d k_ex_type; - DAT::tdual_int_1d k_ex1_group,k_ex2_group; DAT::tdual_int_1d k_ex1_bit,k_ex2_bit; DAT::tdual_int_1d k_ex_mol_group; DAT::tdual_int_1d k_ex_mol_bit; diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index ee8da12c52..852a4a9280 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -79,8 +79,6 @@ void NPairKokkos::copy_neighbor_info() k_ex1_type = neighborKK->k_ex1_type; k_ex2_type = neighborKK->k_ex2_type; k_ex_type = neighborKK->k_ex_type; - k_ex1_group = neighborKK->k_ex1_group; - k_ex2_group = neighborKK->k_ex2_group; k_ex1_bit = neighborKK->k_ex1_bit; k_ex2_bit = neighborKK->k_ex2_bit; k_ex_mol_group = neighborKK->k_ex_mol_group; @@ -183,8 +181,6 @@ void NPairKokkos::build(NeighList *list_) k_ex2_type.view(), k_ex_type.view(), nex_group, - k_ex1_group.view(), - k_ex2_group.view(), k_ex1_bit.view(), k_ex2_bit.view(), nex_mol, @@ -200,8 +196,6 @@ void NPairKokkos::build(NeighList *list_) k_ex1_type.sync(); k_ex2_type.sync(); k_ex_type.sync(); - k_ex1_group.sync(); - k_ex2_group.sync(); k_ex1_bit.sync(); k_ex2_bit.sync(); k_ex_mol_group.sync(); @@ -1093,7 +1087,7 @@ void NeighborKokkosExecute:: const typename ArrayTypes::t_int_1d_const_um stencil = d_stencil; - const int mask_history = 3 << SBBITS; + const int mask_history = 1 << HISTBITS; // loop over all bins in neighborhood (includes ibin) // loop over rest of atoms in i's bin, ghosts are at end of linked list @@ -1125,8 +1119,34 @@ void NeighborKokkosExecute:: if (rsq <= cutsq) { if (n < neigh_list.maxneighs) { - if (neigh_list.history && rsq < radsum*radsum) neighbors_i(n++) = j ^ mask_history; - else neighbors_i(n++) = j; + int jh = j; + if (neigh_list.history && rsq < radsum*radsum) + jh = jh ^ mask_history; + + if (molecular != Atom::ATOMIC) { + int which = 0; + if (!moltemplate) + which = NeighborKokkosExecute::find_special(i,j); + /* else if (imol >= 0) */ + /* which = find_special(onemols[imol]->special[iatom], */ + /* onemols[imol]->nspecial[iatom], */ + /* tag[j]-tagprev); */ + /* else which = 0; */ + if (which == 0) { + if (n < neigh_list.maxneighs) neighbors_i(n++) = jh; + else n++; + } else if (minimum_image_check(delx,dely,delz)) { + if (n < neigh_list.maxneighs) neighbors_i(n++) = jh; + else n++; + } + else if (which > 0) { + if (n < neigh_list.maxneighs) neighbors_i(n++) = jh ^ (which << SBBITS); + else n++; + } + } else { + if (n < neigh_list.maxneighs) neighbors_i(n++) = jh; + else n++; + } } else n++; } @@ -1167,8 +1187,35 @@ void NeighborKokkosExecute:: if (rsq <= cutsq) { if (n < neigh_list.maxneighs) { - if (neigh_list.history && rsq < radsum*radsum) neighbors_i(n++) = j ^ mask_history; - else neighbors_i(n++) = j; + + int jh = j; + if (neigh_list.history && rsq < radsum*radsum) + jh = jh ^ mask_history; + + if (molecular != Atom::ATOMIC) { + int which = 0; + if (!moltemplate) + which = NeighborKokkosExecute::find_special(i,j); + /* else if (imol >= 0) */ + /* which = find_special(onemols[imol]->special[iatom], */ + /* onemols[imol]->nspecial[iatom], */ + /* tag[j]-tagprev); */ + /* else which = 0; */ + if (which == 0) { + if (n < neigh_list.maxneighs) neighbors_i(n++) = jh; + else n++; + } else if (minimum_image_check(delx,dely,delz)) { + if (n < neigh_list.maxneighs) neighbors_i(n++) = jh; + else n++; + } + else if (which > 0) { + if (n < neigh_list.maxneighs) neighbors_i(n++) = jh ^ (which << SBBITS); + else n++; + } + } else { + if (n < neigh_list.maxneighs) neighbors_i(n++) = jh; + else n++; + } } else n++; } @@ -1226,7 +1273,7 @@ void NeighborKokkosExecute::build_ItemSizeGPU(typename Kokkos::TeamP const int index = (i >= 0 && i < nlocal) ? i : 0; const AtomNeighbors neighbors_i = neigh_transpose ? neigh_list.get_neighbors_transpose(index) : neigh_list.get_neighbors(index); - const int mask_history = 3 << SBBITS; + const int mask_history = 1 << HISTBITS; if (i >= 0) { xtmp = x(i, 0); @@ -1278,8 +1325,35 @@ void NeighborKokkosExecute::build_ItemSizeGPU(typename Kokkos::TeamP if (rsq <= cutsq) { if (n < neigh_list.maxneighs) { - if (neigh_list.history && rsq < radsum*radsum) neighbors_i(n++) = j ^ mask_history; - else neighbors_i(n++) = j; + + int jh = j; + if (neigh_list.history && rsq < radsum*radsum) + jh = jh ^ mask_history; + + if (molecular != Atom::ATOMIC) { + int which = 0; + if (!moltemplate) + which = NeighborKokkosExecute::find_special(i,j); + /* else if (imol >= 0) */ + /* which = find_special(onemols[imol]->special[iatom], */ + /* onemols[imol]->nspecial[iatom], */ + /* tag[j]-tagprev); */ + /* else which = 0; */ + if (which == 0) { + if (n < neigh_list.maxneighs) neighbors_i(n++) = jh; + else n++; + } else if (minimum_image_check(delx,dely,delz)) { + if (n < neigh_list.maxneighs) neighbors_i(n++) = jh; + else n++; + } + else if (which > 0) { + if (n < neigh_list.maxneighs) neighbors_i(n++) = jh ^ (which << SBBITS); + else n++; + } + } else { + if (n < neigh_list.maxneighs) neighbors_i(n++) = jh; + else n++; + } } else n++; } @@ -1340,8 +1414,35 @@ void NeighborKokkosExecute::build_ItemSizeGPU(typename Kokkos::TeamP if (rsq <= cutsq) { if (n < neigh_list.maxneighs) { - if (neigh_list.history && rsq < radsum*radsum) neighbors_i(n++) = j ^ mask_history; - else neighbors_i(n++) = j; + + int jh = j; + if (neigh_list.history && rsq < radsum*radsum) + jh = jh ^ mask_history; + + if (molecular != Atom::ATOMIC) { + int which = 0; + if (!moltemplate) + which = NeighborKokkosExecute::find_special(i,j); + /* else if (imol >= 0) */ + /* which = find_special(onemols[imol]->special[iatom], */ + /* onemols[imol]->nspecial[iatom], */ + /* tag[j]-tagprev); */ + /* else which = 0; */ + if (which == 0) { + if (n < neigh_list.maxneighs) neighbors_i(n++) = jh; + else n++; + } else if (minimum_image_check(delx,dely,delz)) { + if (n < neigh_list.maxneighs) neighbors_i(n++) = jh; + else n++; + } + else if (which > 0) { + if (n < neigh_list.maxneighs) neighbors_i(n++) = jh ^ (which << SBBITS); + else n++; + } + } else { + if (n < neigh_list.maxneighs) neighbors_i(n++) = jh; + else n++; + } } else n++; } diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index 5eb32951e7..4427012926 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -162,7 +162,6 @@ class NPairKokkos : public NPair { DAT::tdual_int_1d k_ex1_type,k_ex2_type; DAT::tdual_int_2d k_ex_type; - DAT::tdual_int_1d k_ex1_group,k_ex2_group; DAT::tdual_int_1d k_ex1_bit,k_ex2_bit; DAT::tdual_int_1d k_ex_mol_group; DAT::tdual_int_1d k_ex_mol_bit; @@ -203,7 +202,6 @@ class NeighborKokkosExecute const typename AT::t_int_2d_const ex_type; const int nex_group; - const typename AT::t_int_1d_const ex1_group,ex2_group; const typename AT::t_int_1d_const ex1_bit,ex2_bit; const int nex_mol; @@ -289,8 +287,6 @@ class NeighborKokkosExecute const typename AT::t_int_1d_const & _ex2_type, const typename AT::t_int_2d_const & _ex_type, const int & _nex_group, - const typename AT::t_int_1d_const & _ex1_group, - const typename AT::t_int_1d_const & _ex2_group, const typename AT::t_int_1d_const & _ex1_bit, const typename AT::t_int_1d_const & _ex2_bit, const int & _nex_mol, @@ -307,8 +303,8 @@ class NeighborKokkosExecute const typename ArrayTypes::t_int_scalar _h_new_maxneighs): neigh_list(_neigh_list), cutneighsq(_cutneighsq),exclude(_exclude), nex_type(_nex_type),ex1_type(_ex1_type),ex2_type(_ex2_type), - ex_type(_ex_type),nex_group(_nex_group),ex1_group(_ex1_group), - ex2_group(_ex2_group),ex1_bit(_ex1_bit),ex2_bit(_ex2_bit), + ex_type(_ex_type),nex_group(_nex_group), + ex1_bit(_ex1_bit),ex2_bit(_ex2_bit), nex_mol(_nex_mol),ex_mol_group(_ex_mol_group),ex_mol_bit(_ex_mol_bit), ex_mol_intra(_ex_mol_intra),mbins(_mbins), bincount(_bincount),c_bincount(_bincount),bins(_bins),c_bins(_bins), diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index aee0c6b882..43e813590b 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -65,8 +65,6 @@ void NPairSSAKokkos::copy_neighbor_info() k_ex1_type = neighborKK->k_ex1_type; k_ex2_type = neighborKK->k_ex2_type; k_ex_type = neighborKK->k_ex_type; - k_ex1_group = neighborKK->k_ex1_group; - k_ex2_group = neighborKK->k_ex2_group; k_ex1_bit = neighborKK->k_ex1_bit; k_ex2_bit = neighborKK->k_ex2_bit; k_ex_mol_group = neighborKK->k_ex_mol_group; @@ -417,8 +415,6 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu k_ex2_type.view(), k_ex_type.view(), nex_group, - k_ex1_group.view(), - k_ex2_group.view(), k_ex1_bit.view(), k_ex2_bit.view(), nex_mol, @@ -433,8 +429,6 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu k_ex1_type.sync(); k_ex2_type.sync(); k_ex_type.sync(); - k_ex1_group.sync(); - k_ex2_group.sync(); k_ex1_bit.sync(); k_ex2_bit.sync(); k_ex_mol_group.sync(); diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index 6fd5231ffe..54f0531bf5 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -72,7 +72,6 @@ class NPairSSAKokkos : public NPair { DAT::tdual_int_1d k_ex1_type,k_ex2_type; DAT::tdual_int_2d k_ex_type; - DAT::tdual_int_1d k_ex1_group,k_ex2_group; DAT::tdual_int_1d k_ex1_bit,k_ex2_bit; DAT::tdual_int_1d k_ex_mol_group; DAT::tdual_int_1d k_ex_mol_bit; @@ -118,7 +117,6 @@ class NPairSSAKokkosExecute const typename AT::t_int_2d_const ex_type; const int nex_group; - const typename AT::t_int_1d_const ex1_group,ex2_group; const typename AT::t_int_1d_const ex1_bit,ex2_bit; const int nex_mol; @@ -228,8 +226,6 @@ class NPairSSAKokkosExecute const typename AT::t_int_1d_const & _ex2_type, const typename AT::t_int_2d_const & _ex_type, const int & _nex_group, - const typename AT::t_int_1d_const & _ex1_group, - const typename AT::t_int_1d_const & _ex2_group, const typename AT::t_int_1d_const & _ex1_bit, const typename AT::t_int_1d_const & _ex2_bit, const int & _nex_mol, @@ -243,7 +239,6 @@ class NPairSSAKokkosExecute exclude(_exclude),nex_type(_nex_type), ex1_type(_ex1_type),ex2_type(_ex2_type),ex_type(_ex_type), nex_group(_nex_group), - ex1_group(_ex1_group),ex2_group(_ex2_group), ex1_bit(_ex1_bit),ex2_bit(_ex2_bit),nex_mol(_nex_mol), ex_mol_group(_ex_mol_group),ex_mol_bit(_ex_mol_bit), ex_mol_intra(_ex_mol_intra), diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index e14b78a36f..ec72cabf33 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -919,19 +919,14 @@ void PairEAMAlloyKokkos::coeff(int narg, char **arg) if (!allocated) allocate(); if (narg != 3 + atom->ntypes) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // ensure I,J args are * * - - if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) - error->all(FLERR,"Incorrect args for pair coefficients"); + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); // read EAM setfl file if (setfl) { - for (i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i]; - delete [] setfl->elements; - delete [] setfl->mass; + for (i = 0; i < setfl->nelements; i++) delete[] setfl->elements[i]; + delete[] setfl->elements; + delete[] setfl->mass; memory->destroy(setfl->frho); memory->destroy(setfl->rhor); memory->destroy(setfl->z2r); diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index 811b80e3a0..50abbc3191 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -920,19 +920,14 @@ void PairEAMFSKokkos::coeff(int narg, char **arg) if (!allocated) allocate(); if (narg != 3 + atom->ntypes) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // ensure I,J args are * * - - if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) - error->all(FLERR,"Incorrect args for pair coefficients"); + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); // read EAM Finnis-Sinclair file if (fs) { - for (i = 0; i < fs->nelements; i++) delete [] fs->elements[i]; - delete [] fs->elements; - delete [] fs->mass; + for (i = 0; i < fs->nelements; i++) delete[] fs->elements[i]; + delete[] fs->elements; + delete[] fs->mass; memory->destroy(fs->frho); memory->destroy(fs->rhor); memory->destroy(fs->z2r); diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp index 2cfbbf0ee7..67f10a8ae8 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp @@ -162,7 +162,7 @@ void PairGranHookeHistoryKokkos::compute(int eflag_in, int vflag_in) d_firsttouch = fix_historyKK->k_firstflag.template view(); d_firstshear = fix_historyKK->k_firstvalue.template view(); - Kokkos::parallel_for(Kokkos::RangePolicy(0,inum),*this); + Kokkos::deep_copy(d_firsttouch,0); EV_FLOAT ev; @@ -276,42 +276,6 @@ void PairGranHookeHistoryKokkos::compute(int eflag_in, int vflag_in) copymode = 0; } -template -KOKKOS_INLINE_FUNCTION -void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryReduce, const int ii) const { - const int i = d_ilist[ii]; - const X_FLOAT xtmp = x(i,0); - const X_FLOAT ytmp = x(i,1); - const X_FLOAT ztmp = x(i,2); - const LMP_FLOAT irad = radius[i]; - const int jnum = d_numneigh[i]; - int count = 0; - - for (int jj = 0; jj < jnum; jj++) { - const int j = d_neighbors(i,jj) & NEIGHMASK; - - const X_FLOAT delx = xtmp - x(j,0); - const X_FLOAT dely = ytmp - x(j,1); - const X_FLOAT delz = ztmp - x(j,2); - const X_FLOAT rsq = delx*delx + dely*dely + delz*delz; - const LMP_FLOAT jrad = radius[j]; - const LMP_FLOAT radsum = irad + jrad; - - // check for touching neighbors - - if (rsq >= radsum * radsum) { - d_firsttouch(i,jj) = 0; - d_firstshear(i,3*jj) = 0; - d_firstshear(i,3*jj+1) = 0; - d_firstshear(i,3*jj+2) = 0; - } else { - d_firsttouch(i,jj) = 1; - d_neighbors_touch(i,count++) = jj; - } - } - d_numneigh_touch[i] = count; -} - template template KOKKOS_INLINE_FUNCTION @@ -327,7 +291,16 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC const X_FLOAT ztmp = x(i,2); const LMP_FLOAT imass = rmass[i]; const LMP_FLOAT irad = radius[i]; - const int jnum = d_numneigh_touch[i]; + const int jnum = d_numneigh[i]; + const int mask_i = mask[i]; + + const V_FLOAT vx_i = v(i,0); + const V_FLOAT vy_i = v(i,1); + const V_FLOAT vz_i = v(i,2); + + const V_FLOAT omegax_i = omega(i,0); + const V_FLOAT omegay_i = omega(i,1); + const V_FLOAT omegaz_i = omega(i,2); F_FLOAT fx_i = 0.0; F_FLOAT fy_i = 0.0; @@ -338,8 +311,11 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC F_FLOAT torquez_i = 0.0; for (int jj = 0; jj < jnum; jj++) { - const int m = d_neighbors_touch(i, jj); - const int j = d_neighbors(i, m) & NEIGHMASK; + int j = d_neighbors(i,jj); + F_FLOAT factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + if (factor_lj == 0) continue; const X_FLOAT delx = xtmp - x(j,0); const X_FLOAT dely = ytmp - x(j,1); @@ -351,15 +327,24 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC // check for touching neighbors + if (rsq >= radsum * radsum) { + d_firstshear(i,3*jj) = 0; + d_firstshear(i,3*jj+1) = 0; + d_firstshear(i,3*jj+2) = 0; + continue; + } + + d_firsttouch(i,jj) = 1; + const LMP_FLOAT r = sqrt(rsq); const LMP_FLOAT rinv = 1.0/r; const LMP_FLOAT rsqinv = 1/rsq; // relative translational velocity - V_FLOAT vr1 = v(i,0) - v(j,0); - V_FLOAT vr2 = v(i,1) - v(j,1); - V_FLOAT vr3 = v(i,2) - v(j,2); + V_FLOAT vr1 = vx_i - v(j,0); + V_FLOAT vr2 = vy_i - v(j,1); + V_FLOAT vr3 = vz_i - v(j,2); // normal component @@ -376,31 +361,30 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC // relative rotational velocity - V_FLOAT wr1 = (irad*omega(i,0) + jrad*omega(j,0)) * rinv; - V_FLOAT wr2 = (irad*omega(i,1) + jrad*omega(j,1)) * rinv; - V_FLOAT wr3 = (irad*omega(i,2) + jrad*omega(j,2)) * rinv; + V_FLOAT wr1 = (irad*omegax_i + jrad*omega(j,0)) * rinv; + V_FLOAT wr2 = (irad*omegay_i + jrad*omega(j,1)) * rinv; + V_FLOAT wr3 = (irad*omegaz_i + jrad*omega(j,2)) * rinv; LMP_FLOAT meff = imass*jmass / (imass+jmass); - if (mask[i] & freeze_group_bit) meff = jmass; + if (mask_i & freeze_group_bit) meff = jmass; if (mask[j] & freeze_group_bit) meff = imass; F_FLOAT damp = meff*gamman*vnnr*rsqinv; F_FLOAT ccel = kn*(radsum-r)*rinv - damp; - if(limit_damping && (ccel < 0.0)) ccel = 0.0; + if (limit_damping && (ccel < 0.0)) ccel = 0.0; // relative velocities V_FLOAT vtr1 = vt1 - (delz*wr2-dely*wr3); V_FLOAT vtr2 = vt2 - (delx*wr3-delz*wr1); V_FLOAT vtr3 = vt3 - (dely*wr1-delx*wr2); - V_FLOAT vrel = vtr1*vtr1 + vtr2*vtr2 + vtr3*vtr3; - vrel = sqrt(vrel); // shear history effects - X_FLOAT shear1 = d_firstshear(i,3*m); - X_FLOAT shear2 = d_firstshear(i,3*m+1); - X_FLOAT shear3 = d_firstshear(i,3*m+2); + X_FLOAT shear1 = d_firstshear(i,3*jj); + X_FLOAT shear2 = d_firstshear(i,3*jj+1); + X_FLOAT shear3 = d_firstshear(i,3*jj+2); + if (SHEARUPDATE) { shear1 += vtr1*dt; shear2 += vtr2*dt; @@ -409,11 +393,12 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC X_FLOAT shrmag = sqrt(shear1*shear1 + shear2*shear2 + shear3*shear3); - // rotate shear displacements - - X_FLOAT rsht = shear1*delx + shear2*dely + shear3*delz; - rsht *= rsqinv; if (SHEARUPDATE) { + // rotate shear displacements + + X_FLOAT rsht = shear1*delx + shear2*dely + shear3*delz; + rsht *= rsqinv; + shear1 -= rsht*delx; shear2 -= rsht*dely; shear3 -= rsht*delz; @@ -445,9 +430,9 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC } if (SHEARUPDATE) { - d_firstshear(i,3*m) = shear1; - d_firstshear(i,3*m+1) = shear2; - d_firstshear(i,3*m+2) = shear3; + d_firstshear(i,3*jj) = shear1; + d_firstshear(i,3*jj+1) = shear2; + d_firstshear(i,3*jj+2) = shear3; } // forces & torques @@ -455,6 +440,9 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC F_FLOAT fx = delx*ccel + fs1; F_FLOAT fy = dely*ccel + fs2; F_FLOAT fz = delz*ccel + fs3; + fx *= factor_lj; + fy *= factor_lj; + fz *= factor_lj; fx_i += fx; fy_i += fy; fz_i += fz; @@ -462,6 +450,9 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC F_FLOAT tor1 = rinv * (dely*fs3 - delz*fs2); F_FLOAT tor2 = rinv * (delz*fs1 - delx*fs3); F_FLOAT tor3 = rinv * (delx*fs2 - dely*fs1); + tor1 *= factor_lj; + tor2 *= factor_lj; + tor3 *= factor_lj; torquex_i -= irad*tor1; torquey_i -= irad*tor2; torquez_i -= irad*tor3; @@ -489,7 +480,6 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC a_torque(i,2) += torquez_i; } - template template KOKKOS_INLINE_FUNCTION diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.h b/src/KOKKOS/pair_gran_hooke_history_kokkos.h index ef068e970a..4f98b00f2a 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.h +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.h @@ -35,8 +35,6 @@ class FixNeighHistoryKokkos; template struct TagPairGranHookeHistoryCompute {}; -struct TagPairGranHookeHistoryReduce {}; - template class PairGranHookeHistoryKokkos : public PairGranHookeHistory { public: @@ -49,9 +47,6 @@ class PairGranHookeHistoryKokkos : public PairGranHookeHistory { void compute(int, int) override; void init_style() override; - KOKKOS_INLINE_FUNCTION - void operator()(TagPairGranHookeHistoryReduce, const int ii) const; - template KOKKOS_INLINE_FUNCTION void operator()(TagPairGranHookeHistoryCompute, const int, EV_FLOAT &ev) const; @@ -98,13 +93,15 @@ class PairGranHookeHistoryKokkos : public PairGranHookeHistory { typename AT::t_int_1d d_numneigh_touch; int newton_pair; - double special_lj[4]; int neighflag; int nlocal,nall,eflag,vflag; FixNeighHistoryKokkos *fix_historyKK; + KOKKOS_INLINE_FUNCTION + int sbmask(const int& j) const {return j >> SBBITS & 3;} + friend void pair_virial_fdotr_compute(PairGranHookeHistoryKokkos*); }; diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp index cfdb9b7c63..387212f383 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp @@ -60,7 +60,7 @@ void PairHybridOverlayKokkos::coeff(int narg, char **arg) int none = 0; if (m == nstyles) { if (strcmp(arg[2],"none") == 0) none = 1; - else error->all(FLERR,"Pair coeff for hybrid has invalid style"); + else error->all(FLERR,"Pair coeff for hybrid has invalid style: {}", arg[2]); } // move 1st/2nd args to 2nd/3rd args diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index 0ff244f67d..c244d6a8f9 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -280,6 +280,12 @@ struct PairComputeFunctor { const X_FLOAT ztmp = c.x(i,2); const int itype = c.type(i); + Kokkos::single(Kokkos::PerThread(team), [&] (){ + f(i,0) = 0.0; + f(i,1) = 0.0; + f(i,2) = 0.0; + }); + const AtomNeighborsConst neighbors_i = list.get_neighbors_const(i); const int jnum = list.d_numneigh[i]; @@ -337,6 +343,12 @@ struct PairComputeFunctor { const int itype = c.type(i); const F_FLOAT qtmp = c.q(i); + Kokkos::single(Kokkos::PerThread(team), [&] (){ + f(i,0) = 0.0; + f(i,1) = 0.0; + f(i,2) = 0.0; + }); + const AtomNeighborsConst neighbors_i = list.get_neighbors_const(i); const int jnum = list.d_numneigh[i]; @@ -399,6 +411,12 @@ struct PairComputeFunctor { const X_FLOAT ztmp = c.x(i,2); const int itype = c.type(i); + Kokkos::single(Kokkos::PerThread(team), [&] (){ + f(i,0) = 0.0; + f(i,1) = 0.0; + f(i,2) = 0.0; + }); + const AtomNeighborsConst neighbors_i = list.get_neighbors_const(i); const int jnum = list.d_numneigh[i]; @@ -495,6 +513,12 @@ struct PairComputeFunctor { const int itype = c.type(i); const F_FLOAT qtmp = c.q(i); + Kokkos::single(Kokkos::PerThread(team), [&] (){ + f(i,0) = 0.0; + f(i,1) = 0.0; + f(i,2) = 0.0; + }); + const AtomNeighborsConst neighbors_i = list.get_neighbors_const(i); const int jnum = list.d_numneigh[i]; @@ -743,6 +767,8 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename std::enable_if<(NEIG fpair->lmp->kokkos->neigh_thread = 1; if (fpair->lmp->kokkos->neigh_thread) { + fpair->fuse_force_clear_flag = 1; + int vector_length = 8; int atoms_per_team = 32; diff --git a/src/KOKKOS/pair_pace_extrapolation_kokkos.h b/src/KOKKOS/pair_pace_extrapolation_kokkos.h index a65841f8f6..55bcf4fead 100644 --- a/src/KOKKOS/pair_pace_extrapolation_kokkos.h +++ b/src/KOKKOS/pair_pace_extrapolation_kokkos.h @@ -100,8 +100,8 @@ class PairPACEExtrapolationKokkos : public PairPACEExtrapolation { void operator() (TagPairPACEComputeForce,const int& ii, EV_FLOAT&) const; - void *extract(const char *str, int &dim); - void *extract_peratom(const char *str, int &ncol); + void *extract(const char *str, int &dim) override; + void *extract_peratom(const char *str, int &ncol) override; protected: int inum, maxneigh, chunk_size, chunk_offset, idx_ms_combs_max, total_num_functions_max; @@ -219,7 +219,7 @@ class PairPACEExtrapolationKokkos : public PairPACEExtrapolation { typedef Kokkos::View t_ace_4c; typedef Kokkos::View t_ace_4c3; - typedef Kokkos::View::HostMirror th_ace_1d; + typedef typename Kokkos::View::HostMirror th_ace_1d; t_ace_3d A_rank1; t_ace_4c A; diff --git a/src/KOKKOS/pair_pace_kokkos.cpp b/src/KOKKOS/pair_pace_kokkos.cpp index 6f1e3feaf8..55d0081110 100644 --- a/src/KOKKOS/pair_pace_kokkos.cpp +++ b/src/KOKKOS/pair_pace_kokkos.cpp @@ -584,6 +584,7 @@ void PairPACEKokkos::compute(int eflag_in, int vflag_in) Kokkos::deep_copy(A, 0.0); Kokkos::deep_copy(A_rank1, 0.0); Kokkos::deep_copy(rhos, 0.0); + Kokkos::deep_copy(rho_core, 0.0); EV_FLOAT ev_tmp; diff --git a/src/KOKKOS/pair_reaxff_kokkos.h b/src/KOKKOS/pair_reaxff_kokkos.h index 56f89d4071..1ad0955a1e 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.h +++ b/src/KOKKOS/pair_reaxff_kokkos.h @@ -530,12 +530,6 @@ struct PairReaxKokkosFindBondFunctor { dst = MAX(dst,src); } - KOKKOS_INLINE_FUNCTION - void join(volatile int &dst, - const volatile int &src) const { - dst = MAX(dst,src); - } - KOKKOS_INLINE_FUNCTION void operator()(const int ii, int &numbonds) const { c.calculate_find_bond_item(ii,numbonds); diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index d8f4aa8cc3..f76cab6f0f 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -115,17 +115,6 @@ PPPMKokkos::PPPMKokkos(LAMMPS *lmp) : PPPM(lmp) remap = nullptr; } -template -void PPPMKokkos::settings(int narg, char **arg) -{ - if (narg < 1) error->all(FLERR,"Illegal kspace_style {} command", force->kspace_style); - - accuracy_relative = fabs(utils::numeric(FLERR,arg[0],false,lmp)); - if (accuracy_relative > 1.0) - error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}", - accuracy_relative, force->kspace_style); -} - /* ---------------------------------------------------------------------- free all memory ------------------------------------------------------------------------- */ @@ -493,7 +482,7 @@ void PPPMKokkos::operator()(TagPPPM_setup_triclinic1, const int &n) unitk_lamda[0] = 2.0*MY_PI*per_i; unitk_lamda[1] = 2.0*MY_PI*per_j; unitk_lamda[2] = 2.0*MY_PI*per_k; - x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]); + x2lamdaT_kokkos(&unitk_lamda[0],&unitk_lamda[0]); d_fkx[n] = unitk_lamda[0]; d_fky[n] = unitk_lamda[1]; d_fkz[n] = unitk_lamda[2]; @@ -503,59 +492,23 @@ template KOKKOS_INLINE_FUNCTION void PPPMKokkos::operator()(TagPPPM_setup_triclinic2, const int &n) const { - const double sqk = d_fkx[n]*d_fkx[n] + d_fky[n]*d_fky[n] + d_fkz[n]*d_fkz[n]; - if (sqk == 0.0) { - d_vg(n,0) = 0.0; - d_vg(n,1) = 0.0; - d_vg(n,2) = 0.0; - d_vg(n,3) = 0.0; - d_vg(n,4) = 0.0; - d_vg(n,5) = 0.0; - } else { - const double vterm = -2.0 * (1.0/sqk + 0.25/(g_ewald*g_ewald)); - d_vg(n,0) = 1.0 + vterm*d_fkx[n]*d_fkx[n]; - d_vg(n,1) = 1.0 + vterm*d_fky[n]*d_fky[n]; - d_vg(n,2) = 1.0 + vterm*d_fkz[n]*d_fkz[n]; - d_vg(n,3) = vterm*d_fkx[n]*d_fky[n]; - d_vg(n,4) = vterm*d_fkx[n]*d_fkz[n]; - d_vg(n,5) = vterm*d_fky[n]*d_fkz[n]; - } -} -/* ---------------------------------------------------------------------- - reset local grid arrays and communication stencils - called by fix balance b/c it changed sizes of processor sub-domains -------------------------------------------------------------------------- */ - -template -void PPPMKokkos::reset_grid() -{ - // free all arrays previously allocated - - deallocate(); - if (peratom_allocate_flag) deallocate_peratom(); - - // reset portion of global grid that each proc owns - - set_grid_local(); - - // reallocate K-space dependent memory - // check if grid communication is now overlapping if not allowed - // don't invoke allocate peratom(), will be allocated when needed - - allocate(); - - if (!overlap_allowed && !gc->ghost_adjacent()) - error->all(FLERR,"PPPM grid stencil extends beyond nearest neighbor processor"); - - // pre-compute Green's function denomiator expansion - // pre-compute 1d charge distribution coefficients - - compute_gf_denom(); - compute_rho_coeff(); - - // pre-compute volume-dependent coeffs for portion of grid I now own - - setup(); + const double sqk = d_fkx[n]*d_fkx[n] + d_fky[n]*d_fky[n] + d_fkz[n]*d_fkz[n]; + if (sqk == 0.0) { + d_vg(n,0) = 0.0; + d_vg(n,1) = 0.0; + d_vg(n,2) = 0.0; + d_vg(n,3) = 0.0; + d_vg(n,4) = 0.0; + d_vg(n,5) = 0.0; + } else { + const double vterm = -2.0 * (1.0/sqk + 0.25/(g_ewald*g_ewald)); + d_vg(n,0) = 1.0 + vterm*d_fkx[n]*d_fkx[n]; + d_vg(n,1) = 1.0 + vterm*d_fky[n]*d_fky[n]; + d_vg(n,2) = 1.0 + vterm*d_fkz[n]*d_fkz[n]; + d_vg(n,3) = vterm*d_fkx[n]*d_fky[n]; + d_vg(n,4) = vterm*d_fkx[n]*d_fkz[n]; + d_vg(n,5) = vterm*d_fky[n]*d_fkz[n]; + } } /* ---------------------------------------------------------------------- @@ -919,156 +872,6 @@ void PPPMKokkos::deallocate_peratom() peratom_allocate_flag = 0; } -/* ---------------------------------------------------------------------- - set global size of PPPM grid = nx,ny,nz_pppm - used for charge accumulation, FFTs, and electric field interpolation -------------------------------------------------------------------------- */ - -template -void PPPMKokkos::set_grid_global() -{ - // use xprd,yprd,zprd (even if triclinic, and then scale later) - // adjust z dimension for 2d slab PPPM - // 3d PPPM just uses zprd since slab_volfactor = 1.0 - - double xprd = domain->xprd; - double yprd = domain->yprd; - double zprd = domain->zprd; - double zprd_slab = zprd*slab_volfactor; - - // make initial g_ewald estimate - // based on desired accuracy and real space cutoff - // fluid-occupied volume used to estimate real-space error - // zprd used rather than zprd_slab - - bigint natoms = atomKK->natoms; - - if (!gewaldflag) { - if (accuracy <= 0.0) - error->all(FLERR,"KSpace accuracy must be > 0"); - if (q2 == 0.0) - error->all(FLERR,"Must use kspace_modify gewald for uncharged system"); - g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2); - if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff; - else g_ewald = sqrt(-log(g_ewald)) / cutoff; - } - - // set optimal nx_pppm,ny_pppm,nz_pppm based on order and accuracy - // nz_pppm uses extended zprd_slab instead of zprd - // reduce it until accuracy target is met - - if (!gridflag) { - - double err; - h_x = h_y = h_z = 1.0/g_ewald; - - nx_pppm = static_cast (xprd/h_x) + 1; - ny_pppm = static_cast (yprd/h_y) + 1; - nz_pppm = static_cast (zprd_slab/h_z) + 1; - - err = estimate_ik_error(h_x,xprd,natoms); - while (err > accuracy) { - err = estimate_ik_error(h_x,xprd,natoms); - nx_pppm++; - h_x = xprd/nx_pppm; - } - - err = estimate_ik_error(h_y,yprd,natoms); - while (err > accuracy) { - err = estimate_ik_error(h_y,yprd,natoms); - ny_pppm++; - h_y = yprd/ny_pppm; - } - - err = estimate_ik_error(h_z,zprd_slab,natoms); - while (err > accuracy) { - err = estimate_ik_error(h_z,zprd_slab,natoms); - nz_pppm++; - h_z = zprd_slab/nz_pppm; - } - - // scale grid for triclinic skew - - if (triclinic) { - double tmp[3]; - tmp[0] = nx_pppm/xprd; - tmp[1] = ny_pppm/yprd; - tmp[2] = nz_pppm/zprd; - lamda2xT(&tmp[0],&tmp[0]); - nx_pppm = static_cast(tmp[0]) + 1; - ny_pppm = static_cast(tmp[1]) + 1; - nz_pppm = static_cast(tmp[2]) + 1; - } - } - - // boost grid size until it is factorable - - while (!factorable(nx_pppm)) nx_pppm++; - while (!factorable(ny_pppm)) ny_pppm++; - while (!factorable(nz_pppm)) nz_pppm++; - - if (triclinic == 0) { - h_x = xprd/nx_pppm; - h_y = yprd/ny_pppm; - h_z = zprd_slab/nz_pppm; - } else { - double tmp[3]; - tmp[0] = nx_pppm; - tmp[1] = ny_pppm; - tmp[2] = nz_pppm; - x2lamdaT(&tmp[0],&tmp[0]); - h_x = 1.0/tmp[0]; - h_y = 1.0/tmp[1]; - h_z = 1.0/tmp[2]; - } - - if (nx_pppm >= OFFSET || ny_pppm >= OFFSET || nz_pppm >= OFFSET) - error->all(FLERR,"PPPM grid is too large"); -} - -/* ---------------------------------------------------------------------- - check if all factors of n are in list of factors - return 1 if yes, 0 if no -------------------------------------------------------------------------- */ - -template -int PPPMKokkos::factorable(int n) -{ - int i; - - while (n > 1) { - for (i = 0; i < nfactors; i++) { - if (n % factors[i] == 0) { - n /= factors[i]; - break; - } - } - if (i == nfactors) return 0; - } - - return 1; -} - -/* ---------------------------------------------------------------------- - compute estimated kspace force error -------------------------------------------------------------------------- */ - -template -double PPPMKokkos::compute_df_kspace() -{ - double xprd = domain->xprd; - double yprd = domain->yprd; - double zprd = domain->zprd; - double zprd_slab = zprd*slab_volfactor; - bigint natoms = atom->natoms; - double df_kspace = 0.0; - double lprx = estimate_ik_error(h_x,xprd,natoms); - double lpry = estimate_ik_error(h_y,yprd,natoms); - double lprz = estimate_ik_error(h_z,zprd_slab,natoms); - df_kspace = sqrt(lprx*lprx + lpry*lpry + lprz*lprz) / sqrt(3.0); - return df_kspace; -} - /* ---------------------------------------------------------------------- estimate kspace force error for ik method ------------------------------------------------------------------------- */ @@ -1085,88 +888,6 @@ double PPPMKokkos::estimate_ik_error(double h, double prd, bigint na return value; } -/* ---------------------------------------------------------------------- - adjust the g_ewald parameter to near its optimal value - using a Newton-Raphson solver -------------------------------------------------------------------------- */ - -template -void PPPMKokkos::adjust_gewald() -{ - double dx; - - for (int i = 0; i < LARGE; i++) { - dx = newton_raphson_f() / derivf(); - g_ewald -= dx; - if (fabs(newton_raphson_f()) < SMALL) return; - } - error->all(FLERR, "Could not compute g_ewald"); -} - -/* ---------------------------------------------------------------------- - calculate f(x) using Newton-Raphson solver -------------------------------------------------------------------------- */ - -template -double PPPMKokkos::newton_raphson_f() -{ - double xprd = domain->xprd; - double yprd = domain->yprd; - double zprd = domain->zprd; - bigint natoms = atom->natoms; - - double df_rspace = 2.0*q2*exp(-g_ewald*g_ewald*cutoff*cutoff) / - sqrt(natoms*cutoff*xprd*yprd*zprd); - - double df_kspace = compute_df_kspace(); - - return df_rspace - df_kspace; -} - -/* ---------------------------------------------------------------------- - calculate numerical derivative f'(x) using forward difference - [f(x + h) - f(x)] / h -------------------------------------------------------------------------- */ - -template -double PPPMKokkos::derivf() -{ - double h = 0.000001; //Derivative step-size - double df,f1,f2,g_ewald_old; - - f1 = newton_raphson_f(); - g_ewald_old = g_ewald; - g_ewald += h; - f2 = newton_raphson_f(); - g_ewald = g_ewald_old; - df = (f2 - f1)/h; - - return df; -} - -/* ---------------------------------------------------------------------- - calculate the final estimate of the accuracy -------------------------------------------------------------------------- */ - -template -double PPPMKokkos::final_accuracy() -{ - double xprd = domain->xprd; - double yprd = domain->yprd; - double zprd = domain->zprd; - bigint natoms = atom->natoms; - if (natoms == 0) natoms = 1; // avoid division by zero - - double df_kspace = compute_df_kspace(); - double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd); - double df_rspace = 2.0 * q2_over_sqrt * exp(-g_ewald*g_ewald*cutoff*cutoff); - double df_table = estimate_table_accuracy(q2_over_sqrt,df_rspace); - double estimated_accuracy = sqrt(df_kspace*df_kspace + df_rspace*df_rspace + - df_table*df_table); - - return estimated_accuracy; -} - /* ---------------------------------------------------------------------- set params which determine which owned and ghost cells this proc owns Grid3d uses these params to partition grid @@ -1352,7 +1073,7 @@ void PPPMKokkos::operator()(TagPPPM_compute_gf_ik_triclinic, const i unitk_lamda[0] = 2.0*MY_PI*kper; unitk_lamda[1] = 2.0*MY_PI*lper; unitk_lamda[2] = 2.0*MY_PI*mper; - x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]); + x2lamdaT_kokkos(&unitk_lamda[0],&unitk_lamda[0]); const double sqk = square(unitk_lamda[0]) + square(unitk_lamda[1]) + square(unitk_lamda[2]); @@ -1377,7 +1098,7 @@ void PPPMKokkos::operator()(TagPPPM_compute_gf_ik_triclinic, const i b[0] = 2.0*MY_PI*nx_pppm*nx; b[1] = 2.0*MY_PI*ny_pppm*ny; b[2] = 2.0*MY_PI*nz_pppm*nz; - x2lamdaT(&b[0],&b[0]); + x2lamdaT_kokkos(&b[0],&b[0]); const double qx = unitk_lamda[0]+b[0]; const double sx = exp(-0.25*square(qx/g_ewald)); @@ -1639,16 +1360,6 @@ void PPPMKokkos::operator()(TagPPPM_brick2fft, const int &ii) const d_density_fft[n] = d_density_brick(k,j,i); } -/* ---------------------------------------------------------------------- - FFT-based Poisson solver -------------------------------------------------------------------------- */ - -template -void PPPMKokkos::poisson() -{ - poisson_ik(); -} - /* ---------------------------------------------------------------------- FFT-based Poisson solver for ik ------------------------------------------------------------------------- */ @@ -1756,11 +1467,9 @@ void PPPMKokkos::poisson_ik() fft2->compute(d_work2,d_work2,FFT3dKokkos::BACKWARD); - copymode = 1; Kokkos::parallel_for(Kokkos::RangePolicy(0,inum_inout),*this); copymode = 0; - } template @@ -2291,6 +2000,7 @@ void PPPMKokkos::operator()(TagPPPM_poisson_peratom14, const int &ii i += nxlo_in-nxlo_out; d_v5_brick(k,j,i) = d_work2[n]; } + /* ---------------------------------------------------------------------- interpolate from grid to get electric field & force on my particles ------------------------------------------------------------------------- */ @@ -2611,45 +2321,6 @@ void PPPMKokkos::operator()(TagPPPM_unpack_reverse, const int &i) co d_density_brick(iz,iy,ix) += d_buf[i + unpack_offset]; } -/* ---------------------------------------------------------------------- - map nprocs to NX by NY grid as PX by PY procs - return optimal px,py -------------------------------------------------------------------------- */ - -template -void PPPMKokkos::procs2grid2d(int nprocs, int nx, int ny, int *px, int *py) -{ - // loop thru all possible factorizations of nprocs - // surf = surface area of largest proc sub-domain - // innermost if test minimizes surface area and surface/volume ratio - - int bestsurf = 2 * (nx + ny); - int bestboxx = 0; - int bestboxy = 0; - - int boxx,boxy,surf,ipx,ipy; - - ipx = 1; - while (ipx <= nprocs) { - if (nprocs % ipx == 0) { - ipy = nprocs/ipx; - boxx = nx/ipx; - if (nx % ipx) boxx++; - boxy = ny/ipy; - if (ny % ipy) boxy++; - surf = boxx + boxy; - if (surf < bestsurf || - (surf == bestsurf && boxx*boxy > bestboxx*bestboxy)) { - bestsurf = surf; - bestboxx = boxx; - bestboxy = boxy; - *px = ipx; - *py = ipy; - } - } - ipx++; - } -} - /* ---------------------------------------------------------------------- charge assignment into rho1d dx,dy,dz = distance of particle from "lower left" grid point diff --git a/src/KOKKOS/pppm_kokkos.h b/src/KOKKOS/pppm_kokkos.h index 1bdb03335e..50b5ac0f35 100644 --- a/src/KOKKOS/pppm_kokkos.h +++ b/src/KOKKOS/pppm_kokkos.h @@ -124,8 +124,6 @@ class PPPMKokkos : public PPPM, public KokkosBaseFFT { ~PPPMKokkos() override; void init() override; void setup() override; - void reset_grid() override; - void settings(int, char **) override; void compute(int, int) override; int timing_1d(int, double &) override; int timing_3d(int, double &) override; @@ -324,7 +322,7 @@ class PPPMKokkos : public PPPM, public KokkosBaseFFT { Few h, h_inv; KOKKOS_INLINE_FUNCTION - void x2lamdaT(double* v, double* lamda) const + void x2lamdaT_kokkos(double* v, double* lamda) const { double lamda_tmp[3]; @@ -393,23 +391,15 @@ class PPPMKokkos : public PPPM, public KokkosBaseFFT { //int **part2grid; // storage for particle -> grid mapping typename AT::t_int_1d_3 d_part2grid; - //double *boxlo; double boxlo[3]; - void set_grid_global() override; void set_grid_local() override; - void adjust_gewald(); - double newton_raphson_f() override; - double derivf(); - double final_accuracy(); void allocate() override; void allocate_peratom() override; void deallocate() override; void deallocate_peratom() override; - int factorable(int); - double compute_df_kspace() override; - double estimate_ik_error(double, double, bigint); + double estimate_ik_error(double, double, bigint) override; void compute_gf_denom() override; void compute_gf_ik() override; @@ -417,7 +407,6 @@ class PPPMKokkos : public PPPM, public KokkosBaseFFT { void make_rho() override; void brick2fft() override; - void poisson() override; void poisson_ik() override; void fieldforce() override; @@ -425,7 +414,6 @@ class PPPMKokkos : public PPPM, public KokkosBaseFFT { void poisson_peratom() override; void fieldforce_peratom() override; - void procs2grid2d(int,int,int,int *, int*); KOKKOS_INLINE_FUNCTION void compute_rho1d(const int i, const FFT_SCALAR &, const FFT_SCALAR &, diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp index 01401542cd..7570f1d8fa 100644 --- a/src/KOKKOS/verlet_kokkos.cpp +++ b/src/KOKKOS/verlet_kokkos.cpp @@ -27,7 +27,7 @@ #include "kspace.h" #include "output.h" #include "update.h" -#include "modify.h" +#include "modify_kokkos.h" #include "timer.h" #include "memory_kokkos.h" #include "kokkos.h" @@ -276,6 +276,9 @@ void VerletKokkos::run(int n) lmp->kokkos->auto_sync = 0; + fuse_integrate = 0; + fuse_force_clear = 0; + if (atomKK->sortfreq > 0) sortflag = 1; else sortflag = 0; @@ -296,7 +299,8 @@ void VerletKokkos::run(int n) // initial time integration timer->stamp(); - modify->initial_integrate(vflag); + if (!fuse_integrate) + modify->initial_integrate(vflag); if (n_post_integrate) modify->post_integrate(); timer->stamp(Timer::MODIFY); @@ -357,12 +361,17 @@ void VerletKokkos::run(int n) } } + // check if kernels can be fused, must come after initial_integrate + + fuse_check(i,n); + // force computations // important for pair to come before bonded contributions // since some bonded potentials tally pairwise energy/virial // and Pair:ev_tally() needs to be called before any tallying - force_clear(); + if (!fuse_force_clear) + force_clear(); timer->stamp(); @@ -494,7 +503,10 @@ void VerletKokkos::run(int n) // force modifications, final time integration, diagnostics if (n_post_force) modify->post_force(vflag); - modify->final_integrate(); + + if (fuse_integrate) modify->fused_integrate(vflag); + else modify->final_integrate(); + if (n_end_of_step) modify->end_of_step(); timer->stamp(Timer::MODIFY); @@ -593,3 +605,35 @@ void VerletKokkos::force_clear() } } } + +/* ---------------------------------------------------------------------- + check if can fuse force_clear() with pair compute() + Requirements: + - no pre_force fixes + - no torques, SPIN forces, or includegroup set + - pair compute() must be called + - pair_style must support fusing + + check if can fuse initial_integrate() with final_integrate() + Requirements: + - no end_of_step fixes + - not on last or output step + - no timers to break out of loop + - integrate fix style must support fusing +------------------------------------------------------------------------- */ + +void VerletKokkos::fuse_check(int i, int n) +{ + fuse_force_clear = 1; + if (modify->n_pre_force) fuse_force_clear = 0; + else if (torqueflag || extraflag || neighbor->includegroup) fuse_force_clear = 0; + else if (!force->pair || !pair_compute_flag) fuse_force_clear = 0; + else if (!force->pair->fuse_force_clear_flag) fuse_force_clear = 0; + + fuse_integrate = 1; + if (modify->n_end_of_step) fuse_integrate = 0; + else if (i == n-1) fuse_integrate = 0; + else if (update->ntimestep == output->next) fuse_integrate = 0; + else if (timer->has_timeout()) fuse_integrate = 0; + else if (!((ModifyKokkos*)modify)->check_fuse_integrate()) fuse_integrate = 0; +} diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h index 067df54f4f..c71211c542 100644 --- a/src/KOKKOS/verlet_kokkos.h +++ b/src/KOKKOS/verlet_kokkos.h @@ -46,6 +46,9 @@ class VerletKokkos : public Verlet { protected: DAT::t_f_array f_merge_copy,f; + int fuse_force_clear,fuse_integrate; + + void fuse_check(int, int); }; } diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index 9d85399272..315cf7087e 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -113,7 +113,7 @@ class PPPM : public KSpace { virtual void deallocate_peratom(); int factorable(int); virtual double compute_df_kspace(); - double estimate_ik_error(double, double, bigint); + virtual double estimate_ik_error(double, double, bigint); virtual double compute_qopt(); virtual void compute_gf_denom(); virtual void compute_gf_ik(); diff --git a/src/KSPACE/remap.cpp b/src/KSPACE/remap.cpp index 2b2883e560..57bde0beca 100644 --- a/src/KSPACE/remap.cpp +++ b/src/KSPACE/remap.cpp @@ -637,7 +637,7 @@ void remap_3d_destroy_plan(struct remap_plan_3d *plan) { // free MPI communicator - if (!((plan->usecollective) && (plan->commringlen == 0))) + if (!(plan->usecollective) || (plan->commringlen != 0)) MPI_Comm_free(&plan->comm); if (plan->usecollective) { diff --git a/src/LATTE/Install.sh b/src/LATTE/Install.sh deleted file mode 100755 index 4d895ca434..0000000000 --- a/src/LATTE/Install.sh +++ /dev/null @@ -1,67 +0,0 @@ -# Install/unInstall package files in LAMMPS -# mode = 0/1/2 for uninstall/install/update - -mode=$1 - -# enforce using portable C locale -LC_ALL=C -export LC_ALL - -# arg1 = file, arg2 = file it depends on - -action () { - if (test $mode = 0) then - rm -f ../$1 - elif (! cmp -s $1 ../$1) then - if (test -z "$2" || test -e ../$2) then - cp $1 .. - if (test $mode = 2) then - echo " updating src/$1" - fi - fi - elif (test -n "$2") then - if (test ! -e ../$2) then - rm -f ../$1 - fi - fi -} - -# all package files with no dependencies - -for file in *.cpp *.h; do - test -f ${file} && action $file -done - -# edit 2 Makefile.package files to include/exclude package info - -if (test $1 = 1) then - - if (test -e ../Makefile.package) then - sed -i -e 's/[^ \t]*latte[^ \t]* //' ../Makefile.package - sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/latte/includelink |' ../Makefile.package - sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/latte/liblink |' ../Makefile.package - #sed -i -e 's|^PKG_LIB =[ \t]*|&-llatte |' ../Makefile.package - sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(latte_SYSINC) |' ../Makefile.package - sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(latte_SYSLIB) |' ../Makefile.package - sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(latte_SYSPATH) |' ../Makefile.package - fi - - if (test -e ../Makefile.package.settings) then - sed -i -e '/^[ \t]*include.*latte.*$/d' ../Makefile.package.settings - # multiline form needed for BSD sed on Macs - sed -i -e '4 i \ -include ..\/..\/lib\/latte\/Makefile.lammps -' ../Makefile.package.settings - fi - -elif (test $1 = 0) then - - if (test -e ../Makefile.package) then - sed -i -e 's/[^ \t]*latte[^ \t]* //' ../Makefile.package - fi - - if (test -e ../Makefile.package.settings) then - sed -i -e '/^[ \t]*include.*latte.*$/d' ../Makefile.package.settings - fi - -fi diff --git a/src/LATTE/README b/src/LATTE/README deleted file mode 100644 index d7379f2461..0000000000 --- a/src/LATTE/README +++ /dev/null @@ -1,23 +0,0 @@ -This package provides a fix latte command which is a wrapper on the -LATTE DFTB code, so that molecular dynamics can be run with LAMMPS -using density-functional tight-binding quantum forces calculated by -LATTE. More information on LATTE can be found at this web site: -https://github.com/lanl/LATTE. Its authors are Marc Cawkwell and -Anders Niklasson and Christian Negre from Los Alamos National -Laboratory (LANL). A brief technical description of LATTE is given -on the fix_latte doc page. - -Using this package requires the LATTE code to first be downloaded and -built as a library on your system. This can be done in lib/latte or -elsewhere on your system. Details of the download and build process -for LATTE are given in the lib/latte/README file and it can also be -done via the make lib-latte command from the LAMMPS src directory. - -Once you have successfully built LAMMPS with this package and the -LATTE library you can test it using an input file from the examples -latte dir, e.g. - -lmp_serial -in lammps/examples/latte/in.latte.water - -This pair style was written in collaboration with the LATTE -developers. diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp deleted file mode 100644 index d2bde641bf..0000000000 --- a/src/LATTE/fix_latte.cpp +++ /dev/null @@ -1,469 +0,0 @@ -// clang-format off -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing author: Christian Negre (LANL) -------------------------------------------------------------------------- */ - -#include "fix_latte.h" - -#include "atom.h" -#include "comm.h" -#include "compute.h" -#include "domain.h" -#include "error.h" -#include "force.h" -#include "group.h" -#include "memory.h" -#include "modify.h" -#include "update.h" - -#include - -using namespace LAMMPS_NS; -using namespace FixConst; - -extern "C" { - void latte(int *, int *, double *, int *, int *, - double *, double *, double *, double *, - double *, double *, double *, int *, - double *, double *, double *, double *, int * , bool *); - int latte_abiversion(); -} - -// the ABIVERSION number here must be kept consistent -// with its counterpart in the LATTE library and the -// prototype above. We want to catch mismatches with -// a meaningful error messages, as they can cause -// difficult to debug crashes or memory corruption. - -#define LATTE_ABIVERSION 20180622 - -/* ---------------------------------------------------------------------- */ - -FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) -{ - if (narg < 3) utils::missing_cmd_args(FLERR, "fix latte", error); - - if (strcmp(update->unit_style,"metal") != 0) - error->all(FLERR,"Must use units metal with fix latte command"); - - if (comm->nprocs != 1) - error->all(FLERR,"Fix latte currently runs only in serial"); - - if (LATTE_ABIVERSION != latte_abiversion()) - error->all(FLERR,"LAMMPS is linked against incompatible LATTE library"); - - scalar_flag = 1; - global_freq = 1; - extscalar = 1; - energy_global_flag = 1; - virial_global_flag = 1; - thermo_energy = thermo_virial = 1; - - // process optional args - - coulomb = 0; - id_pe = nullptr; - exclude = 0; - id_exclude = nullptr; - - int iarg = 3; - while (iarg < narg) { - if (strcmp(arg[iarg],"coulomb") == 0) { - if (iarg+2 > narg) - utils::missing_cmd_args(FLERR, "fix latte coulomb", error); - coulomb = 1; - error->all(FLERR,"Fix latte does not yet support LAMMPS calculation of a Coulomb potential"); - delete[] id_pe; - id_pe = utils::strdup(arg[iarg+1]); - c_pe = modify->get_compute_by_id(id_pe); - if (!c_pe) error->all(FLERR,"Could not find fix latte compute ID {}", id_pe); - if (c_pe->peatomflag == 0) error->all(FLERR,"Fix latte compute ID does not compute pe/atom"); - iarg += 2; - - } else if (strcmp(arg[iarg],"exclude") == 0) { - if (iarg+2 > narg) - utils::missing_cmd_args(FLERR, "fix latte exclude", error); - exclude = 1; - delete[] id_exclude; - id_exclude = utils::strdup(arg[iarg+1]); - iarg += 2; - - } else - error->all(FLERR, "Unknown fix latte keyword: {}", arg[iarg]); - } - - // initializations - - nmax = 0; - qpotential = nullptr; - flatte = nullptr; - - latte_energy = 0.0; -} - -/* ---------------------------------------------------------------------- */ - -FixLatte::~FixLatte() -{ - delete[] id_pe; - delete[] id_exclude; - memory->destroy(qpotential); - memory->destroy(flatte); -} - -/* ---------------------------------------------------------------------- */ - -int FixLatte::setmask() -{ - int mask = 0; - mask |= PRE_REVERSE; - mask |= POST_FORCE; - mask |= MIN_POST_FORCE; - return mask; -} - -/* ---------------------------------------------------------------------- */ - -void FixLatte::init() -{ - // error checks - - if (domain->dimension == 2) - error->all(FLERR,"Fix latte requires 3d problem"); - - if (coulomb) { - if (atom->q_flag == 0 || force->pair == nullptr || force->kspace == nullptr) - error->all(FLERR,"Fix latte cannot compute Coulomb potential"); - c_pe = modify->get_compute_by_id(id_pe); - if (!c_pe) error->all(FLERR,"Fix latte could not find Coulomb compute ID {}",id_pe); - } - - // must be fully periodic or fully non-periodic - - if (domain->nonperiodic == 0) pbcflag = 1; - else if (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic) - pbcflag = 0; - else error->all(FLERR,"Fix latte requires 3d simulation"); - - // create qpotential & flatte if needed - // for now, assume nlocal will never change - - if (coulomb && qpotential == nullptr) { - memory->create(qpotential,atom->nlocal,"latte:qpotential"); - memory->create(flatte,atom->nlocal,3,"latte:flatte"); - } - - // extract pointer to exclusion_group variable from id_exclude - // exclusion_group is index of a group the Fix defines - - if (exclude) { - Fix *f_exclude = modify->get_fix_by_id(id_exclude); - if (!f_exclude) error->all(FLERR,"Fix latte could not find exclude fix ID {}", id_exclude); - int dim; - exclusion_group_ptr = (int *) f_exclude->extract("exclusion_group", dim); - if (!exclusion_group_ptr || dim != 0) - error->all(FLERR,"Fix latte could not query exclude_group of fix ID {}", id_exclude); - } -} - -/* ---------------------------------------------------------------------- */ - -void FixLatte::init_list(int /*id*/, NeighList * /*ptr*/) -{ - // list = ptr; -} - -/* ---------------------------------------------------------------------- */ - -void FixLatte::setup(int vflag) -{ - natoms_last = -1; - setupflag = 1; - post_force(vflag); - setupflag = 0; -} - -/* ---------------------------------------------------------------------- */ - -void FixLatte::min_setup(int vflag) -{ - natoms_last = -1; - setupflag = 1; - post_force(vflag); - setupflag = 0; -} - -/* ---------------------------------------------------------------------- */ - -void FixLatte::setup_pre_reverse(int eflag, int vflag) -{ - pre_reverse(eflag,vflag); -} - -/* ---------------------------------------------------------------------- - integrate electronic degrees of freedom -------------------------------------------------------------------------- */ - -void FixLatte::initial_integrate(int /*vflag*/) {} - -/* ---------------------------------------------------------------------- - store eflag, so can use it in post_force to tally per-atom energies -------------------------------------------------------------------------- */ - -void FixLatte::pre_reverse(int eflag, int /*vflag*/) -{ - eflag_caller = eflag; -} - -/* ---------------------------------------------------------------------- */ - -void FixLatte::post_force(int vflag) -{ - int eflag = eflag_caller; - ev_init(eflag,vflag); - - // compute Coulombic potential = pe[i]/q[i] - // invoke compute pe/atom - // wrap with clear/add and trigger pe/atom calculation every step - - if (coulomb) { - modify->clearstep_compute(); - - if (!(c_pe->invoked_flag & Compute::INVOKED_PERATOM)) { - c_pe->compute_peratom(); - c_pe->invoked_flag |= Compute::INVOKED_PERATOM; - } - - modify->addstep_compute(update->ntimestep+1); - - double *pe = c_pe->vector_atom; - double *q = atom->q; - int nlocal = atom->nlocal; - - for (int i = 0; i < nlocal; i++) - if (q[i]) qpotential[i] = pe[i]/q[i]; - else qpotential[i] = 0.0; - } - - // hardwire these unsupported flags for now - - int coulombflag = 0; - neighflag = 0; - - // set flags used by LATTE - // note that LATTE does not compute per-atom energies or virials - - flags_latte[0] = pbcflag; // 1 for fully periodic, 0 for fully non-periodic - flags_latte[1] = coulombflag; // 1 for LAMMPS computes Coulombics, 0 for LATTE - flags_latte[2] = eflag_atom; // 1 to return per-atom energies, 0 for no - flags_latte[3] = vflag_global && thermo_virial; // 1 to return global/per-atom - flags_latte[4] = vflag_atom && thermo_virial; // virial, 0 for no - flags_latte[5] = neighflag; // 1 to pass neighbor list to LATTE, 0 for no - - // newsystem flag determines whether LATTE treats snapshot - // as new system (more work) or increment to last system - // if setup or atom count changed then newsystem = 1 - // else newsystem = 0 - - if (setupflag || atom->natoms != natoms_last) newsystem = 1; - else newsystem = 0; - - // setup arguments for latte() function and invoke it - // either for all atoms or excluding some atoms - // in latter case, need to construct reduced-size per-atom vectors/arrays - - if (!exclude) latte_wrapper_all(); - else { - int anyexclude = 0; - - int exclusion_group = *exclusion_group_ptr; - if (exclusion_group) { - int excludebit = group->bitmask[exclusion_group]; - - int *mask = atom->mask; - int nlocal = atom->nlocal; - - for (int i = 0; i < nlocal; i++) - if (mask[i] & excludebit) anyexclude = 1; - } - - if (!anyexclude) latte_wrapper_all(); - else latte_wrapper_exclude(); - } - - newsystem = 0; - natoms_last = atom->natoms; - - // sum LATTE forces to LAMMPS forces - // e.g. LAMMPS may compute Coulombics at some point - - if (coulomb) { - double **f = atom->f; - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - f[i][0] += flatte[i][0]; - f[i][1] += flatte[i][1]; - f[i][2] += flatte[i][2]; - } - } -} - -/* ---------------------------------------------------------------------- - invoke LATTE on all LAMMPS atoms -------------------------------------------------------------------------- */ - -void FixLatte::latte_wrapper_all() -{ - int natoms = atom->nlocal; - double *coords = &atom->x[0][0]; - int *types = atom->type; - int ntypes = atom->ntypes; - double *mass = &atom->mass[1]; - double *boxlo = domain->boxlo; - double *boxhi = domain->boxhi; - double *forces; - bool latteerror = false; - if (coulomb) forces = &flatte[0][0]; - else forces = &atom->f[0][0]; - int maxiter = -1; - - latte(flags_latte,&natoms,coords,types,&ntypes,mass,boxlo,boxhi, - &domain->xy,&domain->xz,&domain->yz,forces,&maxiter,&latte_energy, - &atom->v[0][0],&update->dt,virial,&newsystem,&latteerror); - - if (latteerror) error->all(FLERR,"Internal LATTE problem"); -} - -/* ---------------------------------------------------------------------- - invoke LATTE on only LAMMPS atoms not in exclude group -------------------------------------------------------------------------- */ - -void FixLatte::latte_wrapper_exclude() -{ - int m; - - int exclusion_group = *exclusion_group_ptr; - int excludebit = group->bitmask[exclusion_group]; - - int *mask = atom->mask; - int nlocal = atom->nlocal; - - // nlatte = number of non-excluded atoms to pass to LATTE - - int nlatte = 0; - for (int i = 0; i < nlocal; i++) - if (!(mask[i] & excludebit)) nlatte++; - - // created compressed type vector and coords array - - int *typeinclude; - double **xinclude,**finclude; - memory->create(typeinclude,nlatte,"latte:typeinclude"); - memory->create(xinclude,nlatte,3,"latte:xinclude"); - memory->create(finclude,nlatte,3,"latte:finclude"); - - double *coords = &xinclude[0][0]; - int *types = typeinclude; - double *forces = &finclude[0][0]; - - double **x = atom->x; - int *type = atom->type; - - nlatte = 0; - m = 0; - for (int i = 0; i < nlocal; i++) { - if (mask[i] & excludebit) continue; - types[nlatte] = type[i]; - nlatte++; - coords[m+0] = x[i][0]; - coords[m+1] = x[i][1]; - coords[m+2] = x[i][2]; - m += 3; - } - - int ntypes = atom->ntypes; - double *mass = &atom->mass[1]; - double *boxlo = domain->boxlo; - double *boxhi = domain->boxhi; - bool latteerror = false; - int maxiter = -1; - - latte(flags_latte,&nlatte,coords,types,&ntypes,mass,boxlo,boxhi, - &domain->xy,&domain->xz,&domain->yz,forces,&maxiter,&latte_energy, - &atom->v[0][0],&update->dt,virial,&newsystem,&latteerror); - - if (latteerror) error->all(FLERR,"Internal LATTE problem"); - - // expand compressed forces array - - double **f = atom->f; - - m = 0; - for (int i = 0; i < nlocal; i++) { - if (mask[i] & excludebit) continue; - f[i][0] = forces[m+0]; - f[i][1] = forces[m+1]; - f[i][2] = forces[m+2]; - m += 3; - } - - memory->destroy(typeinclude); - memory->destroy(xinclude); - memory->destroy(finclude); -} - -/* ---------------------------------------------------------------------- */ - -void FixLatte::min_post_force(int vflag) -{ - post_force(vflag); -} - -/* ---------------------------------------------------------------------- - integrate electronic degrees of freedom -------------------------------------------------------------------------- */ - -void FixLatte::final_integrate() {} - -/* ---------------------------------------------------------------------- */ - -void FixLatte::reset_dt() -{ - //dtv = update->dt; - //dtf = 0.5 * update->dt * force->ftm2v; -} - -/* ---------------------------------------------------------------------- - DFTB energy from LATTE -------------------------------------------------------------------------- */ - -double FixLatte::compute_scalar() -{ - return latte_energy; -} - -/* ---------------------------------------------------------------------- - memory usage of local arrays -------------------------------------------------------------------------- */ - -double FixLatte::memory_usage() -{ - double bytes = 0.0; - if (coulomb) bytes += (double)nmax * sizeof(double); - if (coulomb) bytes += (double)nmax*3 * sizeof(double); - return bytes; -} diff --git a/src/LATTE/fix_latte.h b/src/LATTE/fix_latte.h deleted file mode 100644 index c3af3c4e3f..0000000000 --- a/src/LATTE/fix_latte.h +++ /dev/null @@ -1,72 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef FIX_CLASS -// clang-format off -FixStyle(latte,FixLatte); -// clang-format on -#else - -#ifndef LMP_FIX_LATTE_H -#define LMP_FIX_LATTE_H - -#include "fix.h" - -namespace LAMMPS_NS { - -class FixLatte : public Fix { - public: - FixLatte(class LAMMPS *, int, char **); - ~FixLatte() override; - int setmask() override; - void init() override; - void init_list(int, class NeighList *) override; - void setup(int) override; - void min_setup(int) override; - void setup_pre_reverse(int, int) override; - void initial_integrate(int) override; - void pre_reverse(int, int) override; - void post_force(int) override; - void min_post_force(int) override; - void final_integrate() override; - void reset_dt() override; - double compute_scalar() override; - double memory_usage() override; - - protected: - int coulomb, pbcflag, pe_peratom, virial_global, virial_peratom, neighflag; - int exclude, excludebit; - int eflag_caller; - char *id_pe, *id_exclude; - int *exclusion_group_ptr; - int setupflag, newsystem; - bigint natoms_last; - - int flags_latte[6]; - - int nmax; - double *qpotential; - double **flatte; - double latte_energy; - - class NeighList *list; - class Compute *c_pe; - - void latte_wrapper_all(); - void latte_wrapper_exclude(); -}; - -} // namespace LAMMPS_NS - -#endif -#endif diff --git a/src/LEPTON/angle_lepton.cpp b/src/LEPTON/angle_lepton.cpp index e985509b1f..20d0feb41a 100644 --- a/src/LEPTON/angle_lepton.cpp +++ b/src/LEPTON/angle_lepton.cpp @@ -320,7 +320,7 @@ void AngleLepton::read_restart(FILE *fp) utils::sfread(FLERR, buf, sizeof(char), len, fp, nullptr, error); } MPI_Bcast(buf, maxlen, MPI_CHAR, 0, world); - expressions.push_back(buf); + expressions.emplace_back(buf); } delete[] buf; diff --git a/src/LEPTON/bond_lepton.cpp b/src/LEPTON/bond_lepton.cpp index 4a168902b8..ca0c633dc9 100644 --- a/src/LEPTON/bond_lepton.cpp +++ b/src/LEPTON/bond_lepton.cpp @@ -275,7 +275,7 @@ void BondLepton::read_restart(FILE *fp) utils::sfread(FLERR, buf, sizeof(char), len, fp, nullptr, error); } MPI_Bcast(buf, maxlen, MPI_CHAR, 0, world); - expressions.push_back(buf); + expressions.emplace_back(buf); } delete[] buf; diff --git a/src/LEPTON/dihedral_lepton.cpp b/src/LEPTON/dihedral_lepton.cpp index b9bb934b15..6470e43033 100644 --- a/src/LEPTON/dihedral_lepton.cpp +++ b/src/LEPTON/dihedral_lepton.cpp @@ -441,7 +441,7 @@ void DihedralLepton::read_restart(FILE *fp) utils::sfread(FLERR, buf, sizeof(char), len, fp, nullptr, error); } MPI_Bcast(buf, maxlen, MPI_CHAR, 0, world); - expressions.push_back(buf); + expressions.emplace_back(buf); } delete[] buf; diff --git a/src/LEPTON/pair_lepton.cpp b/src/LEPTON/pair_lepton.cpp index 84049ea291..e9ba3b02bc 100644 --- a/src/LEPTON/pair_lepton.cpp +++ b/src/LEPTON/pair_lepton.cpp @@ -356,7 +356,7 @@ void PairLepton::read_restart(FILE *fp) utils::sfread(FLERR, buf, sizeof(char), len, fp, nullptr, error); } MPI_Bcast(buf, maxlen, MPI_CHAR, 0, world); - expressions.push_back(buf); + expressions.emplace_back(buf); } delete[] buf; diff --git a/src/LEPTON/pair_lepton_coul.cpp b/src/LEPTON/pair_lepton_coul.cpp index 863daf57c6..2a3f96985b 100644 --- a/src/LEPTON/pair_lepton_coul.cpp +++ b/src/LEPTON/pair_lepton_coul.cpp @@ -86,7 +86,7 @@ template void PairLeptonCoul::eval() pairforce.emplace_back(parsed.differentiate("r").createCompiledExpression()); if (EFLAG) pairpot.emplace_back(parsed.createCompiledExpression()); pairforce.back().getVariableReference("r"); - have_q.emplace_back(std::make_pair(true, true)); + have_q.emplace_back(true, true); // check if there are references to charges try { diff --git a/src/LEPTON/pair_lepton_sphere.cpp b/src/LEPTON/pair_lepton_sphere.cpp new file mode 100644 index 0000000000..f29fd0b48a --- /dev/null +++ b/src/LEPTON/pair_lepton_sphere.cpp @@ -0,0 +1,231 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "pair_lepton_sphere.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "update.h" + +#include "Lepton.h" +#include "lepton_utils.h" +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +void PairLeptonSphere::compute(int eflag, int vflag) +{ + ev_init(eflag, vflag); + if (evflag) { + if (eflag) { + if (force->newton_pair) + eval<1, 1, 1>(); + else + eval<1, 1, 0>(); + } else { + if (force->newton_pair) + eval<1, 0, 1>(); + else + eval<1, 0, 0>(); + } + } else { + if (force->newton_pair) + eval<0, 0, 1>(); + else + eval<0, 0, 0>(); + } + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- */ + +template void PairLeptonSphere::eval() +{ + const double *const *const x = atom->x; + double *const *const f = atom->f; + const double *const radius = atom->radius; + const int *const type = atom->type; + const int nlocal = atom->nlocal; + const double *const special_lj = force->special_lj; + + const int inum = list->inum; + const int *const ilist = list->ilist; + const int *const numneigh = list->numneigh; + const int *const *const firstneigh = list->firstneigh; + double fxtmp, fytmp, fztmp; + + std::vector pairforce; + std::vector pairpot; + std::vector> have_rad; + try { + for (const auto &expr : expressions) { + auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp), functions); + pairforce.emplace_back(parsed.differentiate("r").createCompiledExpression()); + if (EFLAG) pairpot.emplace_back(parsed.createCompiledExpression()); + pairforce.back().getVariableReference("r"); + have_rad.emplace_back(true, true); + + // check if there are references to charges + try { + pairforce.back().getVariableReference("radi"); + } catch (std::exception &) { + have_rad.back().first = false; + } + try { + pairforce.back().getVariableReference("radj"); + } catch (std::exception &) { + have_rad.back().second = false; + } + } + } catch (std::exception &e) { + error->all(FLERR, e.what()); + } + + // loop over neighbors of my atoms + + for (int ii = 0; ii < inum; ii++) { + const int i = ilist[ii]; + const double xtmp = x[i][0]; + const double ytmp = x[i][1]; + const double ztmp = x[i][2]; + const int itype = type[i]; + const int *jlist = firstneigh[i]; + const int jnum = numneigh[i]; + fxtmp = fytmp = fztmp = 0.0; + + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; + const double factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + const int jtype = type[j]; + + const double delx = xtmp - x[j][0]; + const double dely = ytmp - x[j][1]; + const double delz = ztmp - x[j][2]; + const double rsq = delx * delx + dely * dely + delz * delz; + + if (rsq < cutsq[itype][jtype]) { + const double r = sqrt(rsq); + const int idx = type2expression[itype][jtype]; + pairforce[idx].getVariableReference("r") = r; + if (have_rad[idx].first) pairforce[idx].getVariableReference("radi") = radius[i]; + if (have_rad[idx].second) pairforce[idx].getVariableReference("radj") = radius[j]; + const double fpair = -pairforce[idx].evaluate() / r * factor_lj; + + fxtmp += delx * fpair; + fytmp += dely * fpair; + fztmp += delz * fpair; + if (NEWTON_PAIR || (j < nlocal)) { + f[j][0] -= delx * fpair; + f[j][1] -= dely * fpair; + f[j][2] -= delz * fpair; + } + + double evdwl = 0.0; + if (EFLAG) { + pairpot[idx].getVariableReference("r") = r; + if (have_rad[idx].first) pairpot[idx].getVariableReference("radi") = radius[i]; + if (have_rad[idx].second) pairpot[idx].getVariableReference("radj") = radius[j]; + evdwl = pairpot[idx].evaluate(); + evdwl *= factor_lj; + } + + if (EVFLAG) ev_tally(i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, dely, delz); + } + } + f[i][0] += fxtmp; + f[i][1] += fytmp; + f[i][2] += fztmp; + } +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLeptonSphere::settings(int narg, char **arg) +{ + if (narg != 1) + error->all(FLERR, "Incorrect number of arguments for pair_style lepton/sphere command"); + cut_global = utils::numeric(FLERR, arg[0], false, lmp); +} + +/* ---------------------------------------------------------------------- */ + +void PairLeptonSphere::init_style() +{ + if (!atom->radius_flag) + error->all(FLERR, "Pair style lepton/sphere requires atom attribute radius"); + if (offset_flag) error->all(FLERR, "Pair style lepton/sphere does not suport pair_modify shift"); + neighbor->add_request(this); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLeptonSphere::write_restart_settings(FILE *fp) +{ + fwrite(&cut_global, sizeof(double), 1, fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLeptonSphere::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error); } + MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world); +} + +/* ---------------------------------------------------------------------- */ + +double PairLeptonSphere::single(int i, int j, int itype, int jtype, double rsq, + double /* factor_coul */, double factor_lj, double &fforce) +{ + auto expr = expressions[type2expression[itype][jtype]]; + auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp), functions); + auto pairpot = parsed.createCompiledExpression(); + auto pairforce = parsed.differentiate("r").createCompiledExpression(); + + const double r = sqrt(rsq); + pairpot.getVariableReference("r") = r; + pairforce.getVariableReference("r") = r; + try { + pairpot.getVariableReference("radi") = atom->radius[i]; + pairforce.getVariableReference("radi") = atom->radius[i]; + } catch (std::exception &) { + /* ignore */ + } + try { + pairpot.getVariableReference("radj") = atom->radius[j]; + pairforce.getVariableReference("radj") = atom->radius[j]; + } catch (std::exception &) { + /* ignore */ + } + + fforce = -pairforce.evaluate() / r * factor_lj; + return pairpot.evaluate() * factor_lj; +} diff --git a/src/LEPTON/pair_lepton_sphere.h b/src/LEPTON/pair_lepton_sphere.h new file mode 100644 index 0000000000..ab586a309b --- /dev/null +++ b/src/LEPTON/pair_lepton_sphere.h @@ -0,0 +1,44 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(lepton/sphere,PairLeptonSphere); +// clang-format on +#else + +#ifndef LMP_PAIR_LEPTON_SPHERE_H +#define LMP_PAIR_LEPTON_SPHERE_H + +#include "pair_lepton.h" + +namespace LAMMPS_NS { + +class PairLeptonSphere : public PairLepton { + public: + PairLeptonSphere(class LAMMPS *_lmp) : PairLepton(_lmp){}; + + void compute(int, int) override; + void settings(int, char **) override; + void init_style() override; + void write_restart_settings(FILE *) override; + void read_restart_settings(FILE *) override; + double single(int, int, int, int, double, double, double, double &) override; + + private: + template void eval(); +}; +} // namespace LAMMPS_NS +#endif +#endif diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 6f3706380e..129b9d2218 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -1775,7 +1775,7 @@ double PairAIREBO::bondorder(int i, int j, double rij[3], double rijmag, double atoml = REBO_neighs_j[l]; atom4 = atoml; ltype = map[type[atoml]]; - if (!(atoml == atomi || atoml == atomk)) { + if (atoml != atomi && atoml != atomk) { r34[0] = x[atom3][0]-x[atom4][0]; r34[1] = x[atom3][1]-x[atom4][1]; r34[2] = x[atom3][2]-x[atom4][2]; @@ -2284,7 +2284,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double /* rij_mod */[3], double rij atoml = REBO_neighs_j[l]; atom4 = atoml; ltype = map[type[atoml]]; - if (!(atoml == atomi || atoml == atomk)) { + if (atoml != atomi && atoml != atomk) { r34[0] = x[atom3][0]-x[atom4][0]; r34[1] = x[atom3][1]-x[atom4][1]; r34[2] = x[atom3][2]-x[atom4][2]; @@ -2732,7 +2732,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double /* rij_mod */[3], double rij atoml = REBO_neighs_j[l]; atom4 = atoml; ltype = map[type[atoml]]; - if (!(atoml == atomi || atoml == atomk)) { + if (atoml != atomi && atoml != atomk) { r34[0] = x[atom3][0]-x[atom4][0]; r34[1] = x[atom3][1]-x[atom4][1]; r34[2] = x[atom3][2]-x[atom4][2]; diff --git a/src/MANYBODY/pair_airebo_morse.cpp b/src/MANYBODY/pair_airebo_morse.cpp index 18ae7fb1db..5ddc5b9d5f 100644 --- a/src/MANYBODY/pair_airebo_morse.cpp +++ b/src/MANYBODY/pair_airebo_morse.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -18,7 +17,8 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairAIREBOMorse::PairAIREBOMorse(LAMMPS *lmp) : PairAIREBO(lmp) { +PairAIREBOMorse::PairAIREBOMorse(LAMMPS *lmp) : PairAIREBO(lmp) +{ variant = AIREBO_M; } @@ -28,7 +28,7 @@ PairAIREBOMorse::PairAIREBOMorse(LAMMPS *lmp) : PairAIREBO(lmp) { void PairAIREBOMorse::settings(int narg, char **arg) { - PairAIREBO::settings(narg,arg); + PairAIREBO::settings(narg, arg); morseflag = 1; } diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index f8c119c436..518a6dad79 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -1873,8 +1873,7 @@ void PairBOP::read_table(char *filename) reader = new PotentialFileReader(lmp, filename, "BOP"); bop_types = reader->next_int(); if (bop_types <= 0) - error->one(FLERR,fmt::format("BOP potential file with {} " - "elements",bop_types)); + error->one(FLERR,fmt::format("BOP potential file with {} elements",bop_types)); bop_elements = new char*[bop_types]; bop_masses = new double[bop_types]; diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index ee824d291b..a3d4257cc2 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -852,8 +852,7 @@ double PairEAM::single(int i, int j, int itype, int jtype, /* ---------------------------------------------------------------------- */ -int PairEAM::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) +int PairEAM::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { int i,j,m; diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp index f5753a60e2..0163cb6ed5 100644 --- a/src/MANYBODY/pair_eam_alloy.cpp +++ b/src/MANYBODY/pair_eam_alloy.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -43,23 +42,18 @@ PairEAMAlloy::PairEAMAlloy(LAMMPS *lmp) : PairEAM(lmp) void PairEAMAlloy::coeff(int narg, char **arg) { - int i,j; + int i, j; if (!allocated) allocate(); if (narg != 3 + atom->ntypes) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // ensure I,J args are * * - - if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) - error->all(FLERR,"Incorrect args for pair coefficients"); + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); // read EAM setfl file if (setfl) { - for (i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i]; - delete [] setfl->elements; + for (i = 0; i < setfl->nelements; i++) delete[] setfl->elements[i]; + delete[] setfl->elements; memory->destroy(setfl->mass); memory->destroy(setfl->frho); memory->destroy(setfl->rhor); @@ -73,22 +67,23 @@ void PairEAMAlloy::coeff(int narg, char **arg) // map[i] = which element the Ith atom type is, -1 if "NULL" for (i = 3; i < narg; i++) { - if (strcmp(arg[i],"NULL") == 0) { - map[i-2] = -1; + if (strcmp(arg[i], "NULL") == 0) { + map[i - 2] = -1; continue; } for (j = 0; j < setfl->nelements; j++) - if (strcmp(arg[i],setfl->elements[j]) == 0) break; - if (j < setfl->nelements) map[i-2] = j; - else error->all(FLERR,"No matching element in EAM potential file"); + if (strcmp(arg[i], setfl->elements[j]) == 0) break; + if (j < setfl->nelements) + map[i - 2] = j; + else + error->all(FLERR, "No matching element in EAM potential file"); } // clear setflag since coeff() called once with I,J = * * int n = atom->ntypes; for (i = 1; i <= n; i++) - for (j = i; j <= n; j++) - setflag[i][j] = 0; + for (j = i; j <= n; j++) setflag[i][j] = 0; // set setflag i,j for type pairs where both are mapped to elements // set mass of atom type if i = j @@ -98,14 +93,14 @@ void PairEAMAlloy::coeff(int narg, char **arg) for (j = i; j <= n; j++) { if (map[i] >= 0 && map[j] >= 0) { setflag[i][j] = 1; - if (i == j) atom->set_mass(FLERR,i,setfl->mass[map[i]]); + if (i == j) atom->set_mass(FLERR, i, setfl->mass[map[i]]); count++; } scale[i][j] = 1.0; } } - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } /* ---------------------------------------------------------------------- @@ -123,8 +118,7 @@ void PairEAMAlloy::read_file(char *filename) // transparently convert units for supported conversions int unit_convert = reader.get_unit_convert(); - double conversion_factor = utils::get_conversion_factor(utils::ENERGY, - unit_convert); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, unit_convert); try { reader.skip_line(); reader.skip_line(); @@ -134,22 +128,22 @@ void PairEAMAlloy::read_file(char *filename) ValueTokenizer values = reader.next_values(1); file->nelements = values.next_int(); - if ((int)values.count() != file->nelements + 1) - error->one(FLERR,"Incorrect element names in EAM potential file"); + if ((int) values.count() != file->nelements + 1) + error->one(FLERR, "Incorrect element names in EAM potential file"); - file->elements = new char*[file->nelements]; + file->elements = new char *[file->nelements]; for (int i = 0; i < file->nelements; i++) file->elements[i] = utils::strdup(values.next_string()); values = reader.next_values(5); file->nrho = values.next_int(); file->drho = values.next_double(); - file->nr = values.next_int(); - file->dr = values.next_double(); - file->cut = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) - error->one(FLERR,"Invalid EAM potential file"); + error->one(FLERR, "Invalid EAM potential file"); memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); @@ -158,14 +152,13 @@ void PairEAMAlloy::read_file(char *filename) for (int i = 0; i < file->nelements; i++) { values = reader.next_values(2); - values.next_int(); // ignore + values.next_int(); // ignore file->mass[i] = values.next_double(); reader.next_dvector(&file->frho[i][1], file->nrho); reader.next_dvector(&file->rhor[i][1], file->nr); if (unit_convert) { - for (int j = 1; j < file->nrho; ++j) - file->frho[i][j] *= conversion_factor; + for (int j = 1; j < file->nrho; ++j) file->frho[i][j] *= conversion_factor; } } @@ -173,8 +166,7 @@ void PairEAMAlloy::read_file(char *filename) for (int j = 0; j <= i; j++) { reader.next_dvector(&file->z2r[i][j][1], file->nr); if (unit_convert) { - for (int k = 1; k < file->nr; ++k) - file->z2r[i][j][k] *= conversion_factor; + for (int k = 1; k < file->nr; ++k) file->z2r[i][j][k] *= conversion_factor; } } } @@ -194,7 +186,7 @@ void PairEAMAlloy::read_file(char *filename) // allocate memory on other procs if (comm->me != 0) { - file->elements = new char*[file->nelements]; + file->elements = new char *[file->nelements]; for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); @@ -220,9 +212,7 @@ void PairEAMAlloy::read_file(char *filename) // broadcast file->z2r for (int i = 0; i < file->nelements; i++) { - for (int j = 0; j <= i; j++) { - MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); - } + for (int j = 0; j <= i; j++) { MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } } } @@ -232,7 +222,7 @@ void PairEAMAlloy::read_file(char *filename) void PairEAMAlloy::file2array() { - int i,j,m,n; + int i, j, m, n; int ntypes = atom->ntypes; // set function params directly from setfl file @@ -241,7 +231,7 @@ void PairEAMAlloy::file2array() nr = setfl->nr; drho = setfl->drho; dr = setfl->dr; - rhomax = (nrho-1) * drho; + rhomax = (nrho - 1) * drho; // ------------------------------------------------------------------ // setup frho arrays @@ -252,7 +242,7 @@ void PairEAMAlloy::file2array() nfrho = setfl->nelements + 1; memory->destroy(frho); - memory->create(frho,nfrho,nrho+1,"pair:frho"); + memory->create(frho, nfrho, nrho + 1, "pair:frho"); // copy each element's frho to global frho @@ -262,15 +252,17 @@ void PairEAMAlloy::file2array() // add extra frho of zeroes for non-EAM types to point to (pair hybrid) // this is necessary b/c fp is still computed for non-EAM atoms - for (m = 1; m <= nrho; m++) frho[nfrho-1][m] = 0.0; + for (m = 1; m <= nrho; m++) frho[nfrho - 1][m] = 0.0; // type2frho[i] = which frho array (0 to nfrho-1) each atom type maps to // if atom type doesn't point to element (non-EAM atom in pair hybrid) // then map it to last frho array of zeroes for (i = 1; i <= ntypes; i++) - if (map[i] >= 0) type2frho[i] = map[i]; - else type2frho[i] = nfrho-1; + if (map[i] >= 0) + type2frho[i] = map[i]; + else + type2frho[i] = nfrho - 1; // ------------------------------------------------------------------ // setup rhor arrays @@ -281,7 +273,7 @@ void PairEAMAlloy::file2array() nrhor = setfl->nelements; memory->destroy(rhor); - memory->create(rhor,nrhor,nr+1,"pair:rhor"); + memory->create(rhor, nrhor, nr + 1, "pair:rhor"); // copy each element's rhor to global rhor @@ -293,8 +285,7 @@ void PairEAMAlloy::file2array() // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used for (i = 1; i <= ntypes; i++) - for (j = 1; j <= ntypes; j++) - type2rhor[i][j] = map[i]; + for (j = 1; j <= ntypes; j++) type2rhor[i][j] = map[i]; // ------------------------------------------------------------------ // setup z2r arrays @@ -303,9 +294,9 @@ void PairEAMAlloy::file2array() // allocate z2r arrays // nz2r = N*(N+1)/2 where N = # of setfl elements - nz2r = setfl->nelements * (setfl->nelements+1) / 2; + nz2r = setfl->nelements * (setfl->nelements + 1) / 2; memory->destroy(z2r); - memory->create(z2r,nz2r,nr+1,"pair:z2r"); + memory->create(z2r, nz2r, nr + 1, "pair:z2r"); // copy each element pair z2r to global z2r, only for I >= J @@ -324,7 +315,7 @@ void PairEAMAlloy::file2array() // type2z2r is not used by non-opt // but set type2z2r to 0 since accessed by opt - int irow,icol; + int irow, icol; for (i = 1; i <= ntypes; i++) { for (j = 1; j <= ntypes; j++) { irow = map[i]; diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp index 1d58bdad93..da4e2882b0 100644 --- a/src/MANYBODY/pair_eam_fs.cpp +++ b/src/MANYBODY/pair_eam_fs.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -44,23 +43,18 @@ PairEAMFS::PairEAMFS(LAMMPS *lmp) : PairEAM(lmp) void PairEAMFS::coeff(int narg, char **arg) { - int i,j; + int i, j; if (!allocated) allocate(); if (narg != 3 + atom->ntypes) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // ensure I,J args are * * - - if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) - error->all(FLERR,"Incorrect args for pair coefficients"); + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); // read EAM Finnis-Sinclair file if (fs) { - for (i = 0; i < fs->nelements; i++) delete [] fs->elements[i]; - delete [] fs->elements; + for (i = 0; i < fs->nelements; i++) delete[] fs->elements[i]; + delete[] fs->elements; memory->destroy(fs->mass); memory->destroy(fs->frho); memory->destroy(fs->rhor); @@ -74,22 +68,23 @@ void PairEAMFS::coeff(int narg, char **arg) // map[i] = which element the Ith atom type is, -1 if "NULL" for (i = 3; i < narg; i++) { - if (strcmp(arg[i],"NULL") == 0) { - map[i-2] = -1; + if (strcmp(arg[i], "NULL") == 0) { + map[i - 2] = -1; continue; } for (j = 0; j < fs->nelements; j++) - if (strcmp(arg[i],fs->elements[j]) == 0) break; - if (j < fs->nelements) map[i-2] = j; - else error->all(FLERR,"No matching element in EAM potential file"); + if (strcmp(arg[i], fs->elements[j]) == 0) break; + if (j < fs->nelements) + map[i - 2] = j; + else + error->all(FLERR, "No matching element in EAM potential file"); } // clear setflag since coeff() called once with I,J = * * int n = atom->ntypes; for (i = 1; i <= n; i++) - for (j = i; j <= n; j++) - setflag[i][j] = 0; + for (j = i; j <= n; j++) setflag[i][j] = 0; // set setflag i,j for type pairs where both are mapped to elements // set mass of atom type if i = j @@ -99,14 +94,14 @@ void PairEAMFS::coeff(int narg, char **arg) for (j = i; j <= n; j++) { if (map[i] >= 0 && map[j] >= 0) { setflag[i][j] = 1; - if (i == j) atom->set_mass(FLERR,i,fs->mass[map[i]]); + if (i == j) atom->set_mass(FLERR, i, fs->mass[map[i]]); count++; } scale[i][j] = 1.0; } } - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } /* ---------------------------------------------------------------------- @@ -119,14 +114,12 @@ void PairEAMFS::read_file(char *filename) // read potential file if (comm->me == 0) { - PotentialFileReader reader(lmp, filename, he_flag ? "eam/he" : "eam/fs", - unit_convert_flag); + PotentialFileReader reader(lmp, filename, he_flag ? "eam/he" : "eam/fs", unit_convert_flag); // transparently convert units for supported conversions int unit_convert = reader.get_unit_convert(); - double conversion_factor = utils::get_conversion_factor(utils::ENERGY, - unit_convert); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, unit_convert); try { reader.skip_line(); reader.skip_line(); @@ -136,24 +129,26 @@ void PairEAMFS::read_file(char *filename) ValueTokenizer values = reader.next_values(1); file->nelements = values.next_int(); - if ((int)values.count() != file->nelements + 1) - error->one(FLERR,"Incorrect element names in EAM potential file"); + if ((int) values.count() != file->nelements + 1) + error->one(FLERR, "Incorrect element names in EAM potential file"); - file->elements = new char*[file->nelements]; + file->elements = new char *[file->nelements]; for (int i = 0; i < file->nelements; i++) file->elements[i] = utils::strdup(values.next_string()); - if (he_flag) values = reader.next_values(6); - else values = reader.next_values(5); + if (he_flag) + values = reader.next_values(6); + else + values = reader.next_values(5); file->nrho = values.next_int(); file->drho = values.next_double(); - file->nr = values.next_int(); - file->dr = values.next_double(); - file->cut = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); if (he_flag) rhomax = values.next_double(); if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) - error->one(FLERR,"Invalid EAM potential file"); + error->one(FLERR, "Invalid EAM potential file"); memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); @@ -162,13 +157,12 @@ void PairEAMFS::read_file(char *filename) for (int i = 0; i < file->nelements; i++) { values = reader.next_values(2); - values.next_int(); // ignore + values.next_int(); // ignore file->mass[i] = values.next_double(); reader.next_dvector(&file->frho[i][1], file->nrho); if (unit_convert) { - for (int j = 1; j <= file->nrho; ++j) - file->frho[i][j] *= conversion_factor; + for (int j = 1; j <= file->nrho; ++j) file->frho[i][j] *= conversion_factor; } for (int j = 0; j < file->nelements; j++) { @@ -180,8 +174,7 @@ void PairEAMFS::read_file(char *filename) for (int j = 0; j <= i; j++) { reader.next_dvector(&file->z2r[i][j][1], file->nr); if (unit_convert) { - for (int k = 1; k <= file->nr; ++k) - file->z2r[i][j][k] *= conversion_factor; + for (int k = 1; k <= file->nr; ++k) file->z2r[i][j][k] *= conversion_factor; } } } @@ -202,7 +195,7 @@ void PairEAMFS::read_file(char *filename) // allocate memory on other procs if (comm->me != 0) { - file->elements = new char*[file->nelements]; + file->elements = new char *[file->nelements]; for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); @@ -231,9 +224,7 @@ void PairEAMFS::read_file(char *filename) // broadcast file->z2r for (int i = 0; i < file->nelements; i++) { - for (int j = 0; j <= i; j++) { - MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); - } + for (int j = 0; j <= i; j++) { MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } } } @@ -243,7 +234,7 @@ void PairEAMFS::read_file(char *filename) void PairEAMFS::file2array() { - int i,j,m,n; + int i, j, m, n; int ntypes = atom->ntypes; // set function params directly from fs file @@ -252,8 +243,10 @@ void PairEAMFS::file2array() nr = fs->nr; drho = fs->drho; dr = fs->dr; - if (he_flag) rhomin = rhomax - (nrho-1) * drho; - else rhomax = (nrho-1) * drho; + if (he_flag) + rhomin = rhomax - (nrho - 1) * drho; + else + rhomax = (nrho - 1) * drho; // ------------------------------------------------------------------ // setup frho arrays @@ -264,7 +257,7 @@ void PairEAMFS::file2array() nfrho = fs->nelements + 1; memory->destroy(frho); - memory->create(frho,nfrho,nrho+1,"pair:frho"); + memory->create(frho, nfrho, nrho + 1, "pair:frho"); // copy each element's frho to global frho @@ -274,15 +267,17 @@ void PairEAMFS::file2array() // add extra frho of zeroes for non-EAM types to point to (pair hybrid) // this is necessary b/c fp is still computed for non-EAM atoms - for (m = 1; m <= nrho; m++) frho[nfrho-1][m] = 0.0; + for (m = 1; m <= nrho; m++) frho[nfrho - 1][m] = 0.0; // type2frho[i] = which frho array (0 to nfrho-1) each atom type maps to // if atom type doesn't point to element (non-EAM atom in pair hybrid) // then map it to last frho array of zeroes for (i = 1; i <= ntypes; i++) - if (map[i] >= 0) type2frho[i] = map[i]; - else type2frho[i] = nfrho-1; + if (map[i] >= 0) + type2frho[i] = map[i]; + else + type2frho[i] = nfrho - 1; // ------------------------------------------------------------------ // setup rhor arrays @@ -293,7 +288,7 @@ void PairEAMFS::file2array() nrhor = fs->nelements * fs->nelements; memory->destroy(rhor); - memory->create(rhor,nrhor,nr+1,"pair:rhor"); + memory->create(rhor, nrhor, nr + 1, "pair:rhor"); // copy each element pair rhor to global rhor @@ -309,8 +304,7 @@ void PairEAMFS::file2array() // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used for (i = 1; i <= ntypes; i++) - for (j = 1; j <= ntypes; j++) - type2rhor[i][j] = map[i] * fs->nelements + map[j]; + for (j = 1; j <= ntypes; j++) type2rhor[i][j] = map[i] * fs->nelements + map[j]; // ------------------------------------------------------------------ // setup z2r arrays @@ -319,9 +313,9 @@ void PairEAMFS::file2array() // allocate z2r arrays // nz2r = N*(N+1)/2 where N = # of fs elements - nz2r = fs->nelements * (fs->nelements+1) / 2; + nz2r = fs->nelements * (fs->nelements + 1) / 2; memory->destroy(z2r); - memory->create(z2r,nz2r,nr+1,"pair:z2r"); + memory->create(z2r, nz2r, nr + 1, "pair:z2r"); // copy each element pair z2r to global z2r, only for I >= J @@ -340,7 +334,7 @@ void PairEAMFS::file2array() // type2z2r is not used by non-opt // but set type2z2r to 0 since accessed by opt - int irow,icol; + int irow, icol; for (i = 1; i <= ntypes; i++) { for (j = 1; j <= ntypes; j++) { irow = map[i]; diff --git a/src/MANYBODY/pair_eam_he.cpp b/src/MANYBODY/pair_eam_he.cpp index bfbdbad5de..dbe1671d4f 100644 --- a/src/MANYBODY/pair_eam_he.cpp +++ b/src/MANYBODY/pair_eam_he.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -38,14 +37,14 @@ PairEAMHE::PairEAMHE(LAMMPS *lmp) : PairEAM(lmp), PairEAMFS(lmp) void PairEAMHE::compute(int eflag, int vflag) { - int i,j,ii,jj,m,inum,jnum,itype,jtype; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double rsq,r,p,rhoip,rhojp,z2,z2p,recip,phip,psip,phi; + int i, j, ii, jj, m, inum, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; + double rsq, r, p, rhoip, rhojp, z2, z2p, recip, phip, psip, phi; double *coeff; - int *ilist,*jlist,*numneigh,**firstneigh; + int *ilist, *jlist, *numneigh, **firstneigh; evdwl = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); // grow energy and fp arrays if necessary // need to be atom->nmax in length @@ -55,9 +54,9 @@ void PairEAMHE::compute(int eflag, int vflag) memory->destroy(fp); memory->destroy(numforce); nmax = atom->nmax; - memory->create(rho,nmax,"pair:rho"); - memory->create(fp,nmax,"pair:fp"); - memory->create(numforce,nmax,"pair:numforce"); + memory->create(rho, nmax, "pair:rho"); + memory->create(fp, nmax, "pair:fp"); + memory->create(numforce, nmax, "pair:numforce"); } double **x = atom->x; @@ -76,7 +75,8 @@ void PairEAMHE::compute(int eflag, int vflag) if (newton_pair) { for (i = 0; i < nall; i++) rho[i] = 0.0; - } else for (i = 0; i < nlocal; i++) rho[i] = 0.0; + } else + for (i = 0; i < nlocal; i++) rho[i] = 0.0; // rho = density at each atom // loop over neighbors of my atoms @@ -97,20 +97,20 @@ void PairEAMHE::compute(int eflag, int vflag) delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; if (rsq < cutforcesq) { jtype = type[j]; - p = sqrt(rsq)*rdr + 1.0; - m = static_cast (p); - m = MIN(m,nr-1); + p = sqrt(rsq) * rdr + 1.0; + m = static_cast(p); + m = MIN(m, nr - 1); p -= m; - p = MIN(p,1.0); + p = MIN(p, 1.0); coeff = rhor_spline[type2rhor[jtype][itype]][m]; - rho[i] += ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; + rho[i] += ((coeff[3] * p + coeff[4]) * p + coeff[5]) * p + coeff[6]; if (newton_pair || j < nlocal) { coeff = rhor_spline[type2rhor[itype][jtype]][m]; - rho[j] += ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; + rho[j] += ((coeff[3] * p + coeff[4]) * p + coeff[5]) * p + coeff[6]; } } } @@ -127,12 +127,12 @@ void PairEAMHE::compute(int eflag, int vflag) for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - p = (rho[i]-rhomin)*rdrho + 1.0; - m = static_cast (p); + p = (rho[i] - rhomin) * rdrho + 1.0; + m = static_cast(p); if (m < 2) { m = 2; - } else if (m > nrho-1) { - m = nrho-1; + } else if (m > nrho - 1) { + m = nrho - 1; } p -= m; if (p < -1.0) { @@ -141,13 +141,13 @@ void PairEAMHE::compute(int eflag, int vflag) p = 1.0; } coeff = frho_spline[type2frho[type[i]]][m]; - fp[i] = (coeff[0]*p + coeff[1])*p + coeff[2]; + fp[i] = (coeff[0] * p + coeff[1]) * p + coeff[2]; if (eflag) { - phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; + phi = ((coeff[3] * p + coeff[4]) * p + coeff[5]) * p + coeff[6]; if (rho[i] < rhomin) { - phi += fp[i] * (rho[i]-rhomin); + phi += fp[i] * (rho[i] - rhomin); } else if (rho[i] > rhomax) { - phi += fp[i] * (rho[i]-rhomax); + phi += fp[i] * (rho[i] - rhomax); } phi *= scale[type[i]][type[i]]; if (eflag_global) eng_vdwl += phi; @@ -181,17 +181,17 @@ void PairEAMHE::compute(int eflag, int vflag) delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; if (rsq < cutforcesq) { ++numforce[i]; jtype = type[j]; r = sqrt(rsq); - p = r*rdr + 1.0; - m = static_cast (p); - m = MIN(m,nr-1); + p = r * rdr + 1.0; + m = static_cast(p); + m = MIN(m, nr - 1); p -= m; - p = MIN(p,1.0); + p = MIN(p, 1.0); // rhoip = derivative of (density at atom j due to atom i) // rhojp = derivative of (density at atom i due to atom j) @@ -205,35 +205,33 @@ void PairEAMHE::compute(int eflag, int vflag) // scale factor can be applied by thermodynamic integration coeff = rhor_spline[type2rhor[itype][jtype]][m]; - rhoip = (coeff[0]*p + coeff[1])*p + coeff[2]; + rhoip = (coeff[0] * p + coeff[1]) * p + coeff[2]; coeff = rhor_spline[type2rhor[jtype][itype]][m]; - rhojp = (coeff[0]*p + coeff[1])*p + coeff[2]; + rhojp = (coeff[0] * p + coeff[1]) * p + coeff[2]; coeff = z2r_spline[type2z2r[itype][jtype]][m]; - z2p = (coeff[0]*p + coeff[1])*p + coeff[2]; - z2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; + z2p = (coeff[0] * p + coeff[1]) * p + coeff[2]; + z2 = ((coeff[3] * p + coeff[4]) * p + coeff[5]) * p + coeff[6]; - recip = 1.0/r; - phi = z2*recip; - phip = z2p*recip - phi*recip; - psip = fp[i]*rhojp + fp[j]*rhoip + phip; - fpair = -scale[itype][jtype]*psip*recip; + recip = 1.0 / r; + phi = z2 * recip; + phip = z2p * recip - phi * recip; + psip = fp[i] * rhojp + fp[j] * rhoip + phip; + fpair = -scale[itype][jtype] * psip * recip; - f[i][0] += delx*fpair; - f[i][1] += dely*fpair; - f[i][2] += delz*fpair; + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; if (newton_pair || j < nlocal) { - f[j][0] -= delx*fpair; - f[j][1] -= dely*fpair; - f[j][2] -= delz*fpair; + f[j][0] -= delx * fpair; + f[j][1] -= dely * fpair; + f[j][2] -= delz * fpair; } - if (eflag) evdwl = scale[itype][jtype]*phi; - if (evflag) ev_tally(i,j,nlocal,newton_pair, - evdwl,0.0,fpair,delx,dely,delz); + if (eflag) evdwl = scale[itype][jtype] * phi; + if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz); } } } if (vflag_fdotr) virial_fdotr_compute(); } - diff --git a/src/MANYBODY/pair_rebo.cpp b/src/MANYBODY/pair_rebo.cpp index a12c6eb2fc..5235d509dc 100644 --- a/src/MANYBODY/pair_rebo.cpp +++ b/src/MANYBODY/pair_rebo.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -19,7 +18,8 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairREBO::PairREBO(LAMMPS *lmp) : PairAIREBO(lmp) { +PairREBO::PairREBO(LAMMPS *lmp) : PairAIREBO(lmp) +{ variant = REBO_2; } @@ -29,7 +29,7 @@ PairREBO::PairREBO(LAMMPS *lmp) : PairAIREBO(lmp) { void PairREBO::settings(int narg, char ** /* arg */) { - if (narg != 0) error->all(FLERR,"Illegal pair_style command"); + if (narg != 0) error->all(FLERR, "Illegal pair_style command"); cutlj = 0.0; ljflag = torflag = 0; @@ -39,29 +39,30 @@ void PairREBO::settings(int narg, char ** /* arg */) initialize spline knot values ------------------------------------------------------------------------- */ -void PairREBO::spline_init() { +void PairREBO::spline_init() +{ PairAIREBO::spline_init(); PCCf[0][2] = 0.007860700254745; PCCf[0][3] = 0.016125364564267; PCCf[1][1] = 0.003026697473481; PCCf[1][2] = 0.006326248241119; - PCCf[2][0] = 0.; + PCCf[2][0] = 0.0; PCCf[2][1] = 0.003179530830731; for (int nH = 0; nH < 4; nH++) { for (int nC = 0; nC < 4; nC++) { double y[4] = {0}, y1[4] = {0}, y2[4] = {0}; y[0] = PCCf[nC][nH]; - y[1] = PCCf[nC][nH+1]; - y[2] = PCCf[nC+1][nH]; - y[3] = PCCf[nC+1][nH+1]; - Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCC[nC][nH][0]); + y[1] = PCCf[nC][nH + 1]; + y[2] = PCCf[nC + 1][nH]; + y[3] = PCCf[nC + 1][nH + 1]; + Spbicubic_patch_coeffs(nC, nC + 1, nH, nH + 1, y, y1, y2, &pCC[nC][nH][0]); y[0] = PCHf[nC][nH]; - y[1] = PCHf[nC][nH+1]; - y[2] = PCHf[nC+1][nH]; - y[3] = PCHf[nC+1][nH+1]; - Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCH[nC][nH][0]); + y[1] = PCHf[nC][nH + 1]; + y[2] = PCHf[nC + 1][nH]; + y[3] = PCHf[nC + 1][nH + 1]; + Spbicubic_patch_coeffs(nC, nC + 1, nH, nH + 1, y, y1, y2, &pCH[nC][nH][0]); } } } diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp index 0ab91cfeb2..fa69773d82 100644 --- a/src/MC/fix_atom_swap.cpp +++ b/src/MC/fix_atom_swap.cpp @@ -103,6 +103,8 @@ FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) : // zero out counters + mc_active = 0; + nswap_attempts = 0.0; nswap_successes = 0.0; @@ -304,6 +306,8 @@ void FixAtomSwap::pre_exchange() if (next_reneighbor != update->ntimestep) return; + mc_active = 1; + // ensure current system is ready to compute energy if (domain->triclinic) domain->x2lamda(atom->nlocal); @@ -336,6 +340,8 @@ void FixAtomSwap::pre_exchange() nswap_successes += nsuccess; next_reneighbor = update->ntimestep + nevery; + + mc_active = 0; } /* ---------------------------------------------------------------------- @@ -815,3 +821,18 @@ void FixAtomSwap::restart(char *buf) if (ntimestep_restart != update->ntimestep) error->all(FLERR, "Must not reset timestep when restarting fix atom/swap"); } + +/* ---------------------------------------------------------------------- + extract variable which stores whether MC is active or not + active = MC moves are taking place + not active = normal MD is taking place +------------------------------------------------------------------------- */ + +void *FixAtomSwap::extract(const char *name, int &dim) +{ + if (strcmp(name,"mc_active") == 0) { + dim = 0; + return (void *) &mc_active; + } + return nullptr; +} diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h index 05c95d13be..3b58f2c8fe 100644 --- a/src/MC/fix_atom_swap.h +++ b/src/MC/fix_atom_swap.h @@ -37,6 +37,7 @@ class FixAtomSwap : public Fix { double memory_usage() override; void write_restart(FILE *) override; void restart(char *) override; + void *extract(const char *, int &) override; private: int nevery, seed; @@ -52,6 +53,8 @@ class FixAtomSwap : public Fix { class Region *region; // swap region char *idregion; // swap region id + int mc_active; // 1 during MC trials, otherwise 0 + int nswaptypes, nmutypes; int *type_list; double *mu; diff --git a/src/MC/fix_charge_regulation.cpp b/src/MC/fix_charge_regulation.cpp index 22ce38089f..a828f276ea 100644 --- a/src/MC/fix_charge_regulation.cpp +++ b/src/MC/fix_charge_regulation.cpp @@ -79,6 +79,8 @@ FixChargeRegulation::FixChargeRegulation(LAMMPS *lmp, int narg, char **arg) : c_pe(nullptr), random_equal(nullptr), random_unequal(nullptr), idftemp(nullptr) { + if (narg < 5) utils::missing_cmd_args(FLERR, "fix charge/regulation", error); + if (lmp->citeme) lmp->citeme->add(cite_fix_charge_regulation); // Region restrictions not yet implemented .. @@ -151,6 +153,21 @@ FixChargeRegulation::~FixChargeRegulation() { delete[] pHstr; delete[] idftemp; + // delete exclusion group created in init() + // unset neighbor exclusion settings made in init() + // not necessary if group and neighbor classes already destroyed + // when LAMMPS exits + + if (exclusion_group_bit && group) { + auto group_id = std::string("FixChargeRegulation:gcmc_exclusion_group:") + id; + try { + group->assign(group_id + " delete"); + } catch (std::exception &e) { + if (comm->me == 0) + fprintf(stderr, "Error deleting group %s: %s\n", group_id.c_str(), e.what()); + } + } + if (group) { int igroupall = group->find("all"); neighbor->exclusion_group_group_delete(exclusion_group, igroupall); @@ -211,12 +228,11 @@ void FixChargeRegulation::init() { // create unique group name for atoms to be excluded - auto group_id = fmt::format("FixChargeRegulation:exclusion_group:{}",id); + auto group_id = std::string("FixChargeRegulation:exclusion_group:") + id; group->assign(group_id + " subtract all all"); exclusion_group = group->find(group_id); if (exclusion_group == -1) - error->all(FLERR,"Could not find fix charge/regulation exclusion " - "group ID"); + error->all(FLERR,"Could not find fix charge/regulation exclusion group ID"); exclusion_group_bit = group->bitmask[exclusion_group]; // neighbor list exclusion setup @@ -240,8 +256,7 @@ void FixChargeRegulation::init() { MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world); if (flagall) - error->all(FLERR, "Cannot use fix charge/regulation on atoms " - "in atom_modify first group"); + error->all(FLERR, "Cannot use fix charge/regulation on atoms in atom_modify first group"); } // construct group bitmask for all new atoms @@ -1284,16 +1299,13 @@ void FixChargeRegulation::restart(char *buf) /* ---------------------------------------------------------------------- */ void FixChargeRegulation::setThermoTemperaturePointer() { - int ifix = -1; - ifix = modify->find_fix(idftemp); - if (ifix == -1) { - error->all(FLERR, "fix charge/regulation regulation could not find " - "a temperature fix id provided by tempfixid\n"); - } - Fix *temperature_fix = modify->fix[ifix]; - int dim; - target_temperature_tcp = (double *) temperature_fix->extract("t_target", dim); + Fix *ifix = modify->get_fix_by_id(idftemp); + if (!ifix) + error->all(FLERR, "fix charge/regulation could not find thermostat fix id {}", idftemp); + int dim; + target_temperature_tcp = (double *) ifix->extract("t_target", dim); + if (!target_temperature_tcp) error->all(FLERR, "Fix id {} does not control temperature", idftemp); } /* ---------------------------------------------------------------------- */ diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index 2181c0de97..634b512936 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -61,19 +61,19 @@ using namespace MathConst; #define MAXENERGYTEST 1.0e50 -enum{EXCHATOM,EXCHMOL}; // exchmode -enum{NONE,MOVEATOM,MOVEMOL}; // movemode +enum { EXCHATOM, EXCHMOL }; // exchmode +enum { NONE, MOVEATOM, MOVEMOL }; // movemode /* ---------------------------------------------------------------------- */ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), - region(nullptr), idregion(nullptr), full_flag(false), groupstrings(nullptr), - grouptypestrings(nullptr), grouptypebits(nullptr), grouptypes(nullptr), local_gas_list(nullptr), - molcoords(nullptr), molq(nullptr), molimage(nullptr), random_equal(nullptr), random_unequal(nullptr), - fixrigid(nullptr), fixshake(nullptr), idrigid(nullptr), idshake(nullptr) + Fix(lmp, narg, arg), region(nullptr), idregion(nullptr), full_flag(false), + groupstrings(nullptr), grouptypestrings(nullptr), grouptypebits(nullptr), grouptypes(nullptr), + local_gas_list(nullptr), molcoords(nullptr), molq(nullptr), molimage(nullptr), + random_equal(nullptr), random_unequal(nullptr), fixrigid(nullptr), fixshake(nullptr), + idrigid(nullptr), idshake(nullptr) { - if (narg < 11) error->all(FLERR,"Illegal fix gcmc command"); + if (narg < 11) utils::missing_cmd_args(FLERR, "fix gcmc", error); if (atom->molecular == Atom::TEMPLATE) error->all(FLERR,"Fix gcmc does not (yet) work with atom_style template"); @@ -138,18 +138,6 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) : region_zlo = region->extent_zlo; region_zhi = region->extent_zhi; - if (triclinic) { - if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) || - (region_ylo < domain->boxlo_bound[1]) || (region_yhi > domain->boxhi_bound[1]) || - (region_zlo < domain->boxlo_bound[2]) || (region_zhi > domain->boxhi_bound[2])) - error->all(FLERR,"Fix gcmc region {} extends outside simulation box", region->id); - } else { - if ((region_xlo < domain->boxlo[0]) || (region_xhi > domain->boxhi[0]) || - (region_ylo < domain->boxlo[1]) || (region_yhi > domain->boxhi[1]) || - (region_zlo < domain->boxlo[2]) || (region_zhi > domain->boxhi[2])) - error->all(FLERR,"Fix gcmc region {} extends outside simulation box", region->id); - } - // estimate region volume using MC trials double coord[3]; @@ -220,6 +208,8 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) : // zero out counters + mc_active = 0; + ntranslation_attempts = 0.0; ntranslation_successes = 0.0; nrotation_attempts = 0.0; @@ -428,11 +418,37 @@ FixGCMC::~FixGCMC() delete[] grouptypestrings[igroup]; memory->sfree(grouptypestrings); } - if (full_flag && group) { + + // delete exclusion group created in init() + // delete molecule group created in init() + // unset neighbor exclusion settings made in init() + // not necessary if group and neighbor classes already destroyed + // when LAMMPS exits + + if (exclusion_group_bit && group) { + auto group_id = std::string("FixGCMC:gcmc_exclusion_group:") + id; + try { + group->assign(group_id + " delete"); + } catch (std::exception &e) { + if (comm->me == 0) + fprintf(stderr, "Error deleting group %s: %s\n", group_id.c_str(), e.what()); + } + } + + if (molecule_group_bit && group) { + auto group_id = std::string("FixGCMC:rotation_gas_atoms:") + id; + try { + group->assign(group_id + " delete"); + } catch (std::exception &e) { + if (comm->me == 0) + fprintf(stderr, "Error deleting group %s: %s\n", group_id.c_str(), e.what()); + } + } + + if (full_flag && group && neighbor) { int igroupall = group->find("all"); neighbor->exclusion_group_group_delete(exclusion_group,igroupall); } - } /* ---------------------------------------------------------------------- */ @@ -448,7 +464,6 @@ int FixGCMC::setmask() void FixGCMC::init() { - // set index and check validity of region if (idregion) { @@ -458,6 +473,19 @@ void FixGCMC::init() triclinic = domain->triclinic; + if (triclinic) { + if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) || + (region_ylo < domain->boxlo_bound[1]) || (region_yhi > domain->boxhi_bound[1]) || + (region_zlo < domain->boxlo_bound[2]) || (region_zhi > domain->boxhi_bound[2])) { + error->all(FLERR,"Fix gcmc region extends outside simulation box"); + } + } else { + if ((region_xlo < domain->boxlo[0]) || (region_xhi > domain->boxhi[0]) || + (region_ylo < domain->boxlo[1]) || (region_yhi > domain->boxhi[1]) || + (region_zlo < domain->boxlo[2]) || (region_zhi > domain->boxhi[2])) + error->all(FLERR,"Fix gcmc region extends outside simulation box"); + } + // set probabilities for MC moves if (nmcmoves > 0) { @@ -547,9 +575,8 @@ void FixGCMC::init() fixrigid = nullptr; if (rigidflag) { - int ifix = modify->find_fix(idrigid); - if (ifix < 0) error->all(FLERR,"Fix gcmc rigid fix does not exist"); - fixrigid = modify->fix[ifix]; + fixrigid = modify->get_fix_by_id(idrigid); + if (!fixrigid) error->all(FLERR,"Fix gcmc rigid fix ID {} does not exist", idrigid); int tmp; if (&onemols[imol] != (Molecule **) fixrigid->extract("onemol",tmp)) error->all(FLERR, "Fix gcmc and fix rigid/small not using same molecule template ID"); @@ -560,13 +587,11 @@ void FixGCMC::init() fixshake = nullptr; if (shakeflag) { - int ifix = modify->find_fix(idshake); - if (ifix < 0) error->all(FLERR,"Fix gcmc shake fix does not exist"); - fixshake = modify->fix[ifix]; + fixshake = modify->get_fix_by_id(idshake); + if (!fixshake) error->all(FLERR,"Fix gcmc shake fix ID {} does not exist", idshake); int tmp; if (&onemols[imol] != (Molecule **) fixshake->extract("onemol",tmp)) - error->all(FLERR,"Fix gcmc and fix shake not using " - "same molecule template ID"); + error->all(FLERR,"Fix gcmc and fix shake not using same molecule template ID"); } if (domain->dimension == 2) @@ -718,6 +743,8 @@ void FixGCMC::pre_exchange() if (next_reneighbor != update->ntimestep) return; + mc_active = 1; + xlo = domain->boxlo[0]; xhi = domain->boxhi[0]; ylo = domain->boxlo[1]; @@ -795,7 +822,10 @@ void FixGCMC::pre_exchange() } } } + next_reneighbor = update->ntimestep + nevery; + + mc_active = 0; } /* ---------------------------------------------------------------------- @@ -2583,11 +2613,18 @@ void FixGCMC::grow_molecule_arrays(int nmolatoms) { /* ---------------------------------------------------------------------- + extract variable which stores whether MC is active or not + active = MC moves are taking place + not active = normal MD is taking place extract variable which stores index of exclusion group ------------------------------------------------------------------------- */ void *FixGCMC::extract(const char *name, int &dim) { + if (strcmp(name,"mc_active") == 0) { + dim = 0; + return (void *) &mc_active; + } if (strcmp(name,"exclusion_group") == 0) { dim = 0; return (void *) &exclusion_group; diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index e2425cb95e..1a5181720f 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -74,6 +74,8 @@ class FixGCMC : public Fix { double ninsertion_attempts; double ninsertion_successes; + int mc_active; // 1 during MC trials, otherwise 0 + int gcmc_nmax; int max_region_attempts; double gas_mass; diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp index e043eaabd6..a98f29da5e 100644 --- a/src/MC/fix_widom.cpp +++ b/src/MC/fix_widom.cpp @@ -62,7 +62,7 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) : if (narg < 8) utils::missing_cmd_args(FLERR, "fix widom", error); if (atom->molecular == Atom::TEMPLATE) - error->all(FLERR,"Fix widom does not (yet) work with atom_style template"); + error->all(FLERR, "Fix widom does not (yet) work with atom_style template"); dynamic_group_allow = 1; @@ -247,6 +247,36 @@ FixWidom::~FixWidom() memory->destroy(molq); memory->destroy(molimage); + // delete exclusion group created in init() + // delete molecule group created in init() + // unset neighbor exclusion settings made in init() + // not necessary if group and neighbor classes already destroyed + // when LAMMPS exits + + if (exclusion_group_bit && group) { + auto group_id = std::string("FixWidom:widom_exclusion_group:") + id; + try { + group->assign(group_id + " delete"); + } catch (std::exception &e) { + if (comm->me == 0) + fprintf(stderr, "Error deleting group %s: %s\n", group_id.c_str(), e.what()); + } + } + + if (molecule_group_bit && group) { + auto group_id = std::string("FixWidom:rotation_gas_atoms:") + id; + try { + group->assign(group_id + " delete"); + } catch (std::exception &e) { + if (comm->me == 0) + fprintf(stderr, "Error deleting group %s: %s\n", group_id.c_str(), e.what()); + } + } + + if (full_flag && group && neighbor) { + int igroupall = group->find("all"); + neighbor->exclusion_group_group_delete(exclusion_group,igroupall); + } } /* ---------------------------------------------------------------------- */ @@ -403,7 +433,8 @@ void FixWidom::init() // full_flag on molecules on more than one processor. // Print error if this is the current mode if (full_flag && (exchmode == EXCHMOL) && comm->nprocs > 1) - error->all(FLERR,"fix widom does currently not support full_energy option with molecules on more than 1 MPI process."); + error->all(FLERR,"fix widom does currently not support full_energy option with " + "molecules on more than 1 MPI process."); } diff --git a/src/MDI/Install.sh b/src/MDI/Install.sh index 804e66be5e..8cef614a30 100755 --- a/src/MDI/Install.sh +++ b/src/MDI/Install.sh @@ -57,6 +57,8 @@ include ..\/..\/lib\/mdi\/Makefile.lammps fi + touch ../main.cpp # b/c it uses LMP_MDI + elif (test $1 = 0) then if (test -e ../Makefile.package) then @@ -68,4 +70,6 @@ elif (test $1 = 0) then sed -i -e '/^[ \t]*include.*mdi.*$/d' ../Makefile.package.settings fi + touch ../main.cpp # b/c it uses LMP_MDI + fi diff --git a/src/MDI/README b/src/MDI/README index 7669b94780..2034a69170 100644 --- a/src/MDI/README +++ b/src/MDI/README @@ -16,7 +16,7 @@ The MDI Library is required in order to use this package, and can be built using the Install.py file in lib/mdi as explained in lib/mdi/README. For example: -python Install.py -m +python Install.py -m mpi When using CMake to build LAMMPS the CMake configuration can use either a preinstalled MDI library or download and compile a diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index fc4ae832da..9c47d9c05a 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -17,7 +17,9 @@ #include "domain.h" #include "error.h" #include "force.h" +#include "group.h" #include "memory.h" +#include "modify.h" #include "update.h" using namespace LAMMPS_NS; @@ -25,17 +27,23 @@ using namespace FixConst; enum { NATIVE, REAL, METAL }; // LAMMPS units which MDI supports -#define MAXELEMENT 103 // used elsewhere in MDI package +#define MAXELEMENT 118 + +// prototype for non-class compare function for sorting QM IDs + +static int compare_IDs(const int, const int, void *); /* ---------------------------------------------------------------------- */ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { // check requirements for LAMMPS to work with MDI as an engine + // atom IDs do not need to be consecutive if (atom->tag_enable == 0) error->all(FLERR, "Cannot use MDI engine without atom IDs"); - if (atom->natoms && atom->tag_consecutive() == 0) - error->all(FLERR, "MDI engine requires consecutive atom IDs"); + + if (atom->map_style == Atom::MAP_NONE) + error->all(FLERR, "Fix mdi/qm requires an atom map be defined"); // confirm LAMMPS is being run as a driver @@ -51,6 +59,8 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) every = 1; connectflag = 1; elements = nullptr; + mcflag = 0; + id_mcfix = nullptr; int iarg = 3; while (iarg < narg) { @@ -86,17 +96,39 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) else error->all(FLERR, "Illegal fix mdi/qm command"); iarg += 2; + } else if (strcmp(arg[iarg], "elements") == 0) { + const char *symbols[] = { + "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", + "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", + "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", + "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", + "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", + "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr", "Rf", "Db", + "Sg", "Bh", "Hs", "Mt", "Ds", "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og", + }; + int ntypes = atom->ntypes; if (iarg + ntypes + 1 > narg) error->all(FLERR, "Illegal fix mdi/qm command"); delete[] elements; elements = new int[ntypes + 1]; for (int i = 1; i <= ntypes; i++) { - elements[i] = utils::inumeric(FLERR, arg[iarg + i], false, lmp); - if (elements[i] < 1 || elements[i] > MAXELEMENT) - error->all(FLERR, "Illegal fix mdi/qm command"); + int anum; + for (anum = 0; anum < MAXELEMENT; anum++) + if (strcmp(arg[iarg + i], symbols[anum]) == 0) break; + if (anum == MAXELEMENT) error->all(FLERR, "Invalid chemical element in fix mdi/qm command"); + elements[i] = anum + 1; } iarg += ntypes + 1; + + } else if (strcmp(arg[iarg], "mc") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qm command"); + mcflag = 1; + delete[] id_mcfix; + id_mcfix = utils::strdup(arg[iarg + 1]); + iarg += 2; + } else error->all(FLERR, "Illegal fix mdi/qm command"); } @@ -107,16 +139,16 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) global_freq = every; extscalar = 1; - peratom_flag = 1; - size_peratom_cols = 3; - peratom_freq = every; - extvector = 0; - if (virialflag) { vector_flag = 1; size_vector = 6; + extvector = 0; } + peratom_flag = 1; + size_peratom_cols = 3; + peratom_freq = every; + if (addflag) { energy_global_flag = 1; virial_global_flag = 1; @@ -128,15 +160,6 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) mdicomm = MDI_COMM_NULL; - // peratom storage, both for nlocal and global natoms - - fqm = nullptr; - maxlocal = 0; - - ibuf1 = ibuf1all = nullptr; - buf3 = buf3all = nullptr; - maxbuf = 0; - // set unit conversion factors if (strcmp(update->unit_style, "real") == 0) @@ -150,16 +173,39 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) nprocs = comm->nprocs; + // QM atom data + + nqm = nqm_last = max_nqm = 0; + nexclude = 0; + + qmIDs = nullptr; + qm2owned = nullptr; + + eqm = nullptr; + tqm = nullptr; + xqm = nullptr; + fqm = nullptr; + + eqm_mine = nullptr; + tqm_mine = nullptr; + xqm_mine = nullptr; + + // per-atom data + + nmax = atom->nmax; + memory->create(array_atom, nmax, 3, "mdi/qm:array_atom"); + // initialize outputs qm_energy = 0.0; - if (virialflag) { - for (int i = 0; i < 6; i++) { - qm_virial[i] = 0.0; - virial[i] = 0.0; - } - sumflag = 0; + for (int i = 0; i < 6; i++) { + qm_virial[i] = 0.0; + virial[i] = 0.0; } + sumflag = 0; + + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) array_atom[i][0] = array_atom[i][1] = array_atom[i][2] = 0.0; } /* ---------------------------------------------------------------------- */ @@ -177,14 +223,22 @@ FixMDIQM::~FixMDIQM() // clean up + delete[] id_mcfix; delete[] elements; + memory->destroy(qmIDs); + memory->destroy(qm2owned); + + memory->destroy(eqm); + memory->destroy(tqm); + memory->destroy(xqm); memory->destroy(fqm); - memory->destroy(ibuf1); - memory->destroy(ibuf1all); - memory->destroy(buf3); - memory->destroy(buf3all); + memory->destroy(eqm_mine); + memory->destroy(tqm_mine); + memory->destroy(xqm_mine); + + memory->destroy(array_atom); } /* ---------------------------------------------------------------------- */ @@ -192,7 +246,8 @@ FixMDIQM::~FixMDIQM() int FixMDIQM::setmask() { int mask = 0; - mask |= PRE_REVERSE; + mask |= POST_NEIGHBOR; + mask |= MIN_POST_NEIGHBOR; mask |= POST_FORCE; mask |= MIN_POST_FORCE; return mask; @@ -242,54 +297,130 @@ void FixMDIQM::init() char *ptrcomm = (char *) lmp->mdicomm; memcpy(&mdicomm, ptrcomm, nbytes); } + + // check which MDI commands engine supports + + int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &natoms_exists); + if (ierr) error->all(FLERR, "MDI: >NATOMS command check"); + MPI_Bcast(&natoms_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">CELL_DISPL", mdicomm, &celldispl_exists); + if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command check"); + MPI_Bcast(&celldispl_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">ELEMENTS", mdicomm, &elements_exists); + if (ierr) error->all(FLERR, "MDI: >ELEMENTS command check"); + MPI_Bcast(&elements_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">TYPES", mdicomm, &types_exists); + if (ierr) error->all(FLERR, "MDI: >TYPES command check"); + MPI_Bcast(&types_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", "all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: NATOMS", mdicomm, &natoms_exists); - if (ierr) error->all(FLERR, "MDI: >NATOMS command check"); - MPI_Bcast(&natoms_exists, 1, MPI_INT, 0, world); - - if (natoms_exists) { - ierr = MDI_Send_command(">NATOMS", mdicomm); - if (ierr) error->all(FLERR, "MDI: >NATOMS command"); - int n = static_cast(atom->natoms); - ierr = MDI_Send(&n, 1, MDI_INT, mdicomm); - if (ierr) error->all(FLERR, "MDI: >NATOMS data"); - - } else { - ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: natoms) - error->all(FLERR, "MDI: Engine has wrong atom count and does not support >NATOMS command"); + if (mcflag) { + Fix *f_mc = modify->get_fix_by_id(id_mcfix); + if (!f_mc) error->all(FLERR, "Fix mdi/qm could not find Monte Carlo fix ID {}", id_mcfix); + int dim; + mc_active_ptr = (int *) f_mc->extract("mc_active", dim); + if (!mc_active_ptr || dim != 0) + error->all(FLERR, "Fix mdi/qm could not query mc_active from Monte Carlo fix ID {}", + id_mcfix); + exclusion_group_ptr = (int *) f_mc->extract("exclusion_group", dim); } - int elements_exists; - int types_exists; - ierr = MDI_Check_command_exists("@DEFAULT", ">ELEMENTS", mdicomm, &elements_exists); - if (ierr) error->all(FLERR, "MDI: >ELEMENTS command check"); - MPI_Bcast(&elements_exists, 1, MPI_INT, 0, world); + // determine whether a new vs incremental QM calc is needed + // new if first run or if + // atom count or elements/types or box has changed between runs + // otherwise incremental = subsequent run of same system - ierr = MDI_Check_command_exists("@DEFAULT", ">TYPES", mdicomm, &types_exists); - if (ierr) error->all(FLERR, "MDI: >TYPES command check"); - MPI_Bcast(&types_exists, 1, MPI_INT, 0, world); + int new_system = 0; - if (elements && elements_exists) - send_elements(); - else if (types_exists) - send_types(); - send_box(); + // check if count of QM atoms has changed + // on first run, old count is 0 + + int nqm_old = nqm; + nqm = set_nqm(); + + if (nqm != nqm_old) { + if (nqm > max_nqm) reallocate(); + create_qm_list(); + set_qm2owned(); + new_system = 1; + } + + // check if box has changed + + if (new_system) + set_box(); + else { + double old_cell[9], old_cell_displ[3]; + memcpy(old_cell, qm_cell, 9 * sizeof(double)); + memcpy(old_cell_displ, qm_cell_displ, 3 * sizeof(double)); + set_box(); + for (int i = 0; i < 9; i++) + if (qm_cell[i] != old_cell[i]) new_system = 1; + for (int i = 0; i < 3; i++) + if (qm_cell_displ[i] != old_cell_displ[i]) new_system = 1; + } + + // check if atom elements or types have changed + + if (elements && elements_exists) { + if (new_system) + set_eqm(); + else { + int *eqm_old; + memory->create(eqm_old, nqm, "mdi/qm:eqm_old"); + memcpy(eqm_old, eqm, nqm * sizeof(int)); + set_eqm(); + for (int i = 0; i < nqm; i++) + if (eqm[i] != eqm_old[i]) new_system = 1; + memory->destroy(eqm_old); + } + + } else if (types_exists) { + if (new_system) + set_tqm(); + else { + int *tqm_old; + memory->create(tqm_old, nqm, "mdi/qm:tqm_old"); + memcpy(tqm_old, tqm, nqm * sizeof(int)); + set_tqm(); + for (int i = 0; i < nqm; i++) + if (tqm[i] != tqm_old[i]) new_system = 1; + memory->destroy(tqm_old); + } + } + + // if new system, send setup info to MDI engine + // values that often won't change for AIMD simulations + // if not sending elements or types, assume engine initialized itself + + if (new_system) { + send_natoms(); + send_box(); + if (elements && elements_exists) + send_elements(); + else if (types_exists) + send_types(); + nqm_last = nqm; + } } /* ---------------------------------------------------------------------- */ @@ -301,126 +432,191 @@ void FixMDIQM::setup(int vflag) /* ---------------------------------------------------------------------- */ -void FixMDIQM::post_force(int /*vflag*/) +void FixMDIQM::setup_post_neighbor() { - int index, ierr; + post_neighbor(); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQM::post_neighbor() +{ + set_qm2owned(); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQM::post_force(int vflag) +{ + int ierr; // skip if timestep is not a multiple of every if (update->ntimestep % every) return; - // reallocate peratom storage if necessary, both natoms and nlocal + // reallocate array_atom if needed - reallocate(); - - // if simulation box dynamically changes, send current box to MDI engine - - if (domain->box_change_size || domain->box_change_shape) send_box(); - - // gather all coords, ordered by atomID - - memset(buf3, 0, 3 * atom->natoms * sizeof(double)); - - double **x = atom->x; - tagint *tag = atom->tag; - int nlocal = atom->nlocal; - - for (int i = 0; i < nlocal; i++) { - index = static_cast(tag[i]) - 1; - buf3[3 * index + 0] = x[i][0] * lmp2mdi_length; - buf3[3 * index + 1] = x[i][1] * lmp2mdi_length; - buf3[3 * index + 2] = x[i][2] * lmp2mdi_length; + if (atom->nmax > nmax) { + nmax = atom->nmax; + memory->destroy(array_atom); + memory->create(array_atom, nmax, 3, "mdi/qm:array_atom"); } - int n = static_cast(atom->natoms); - MPI_Reduce(buf3, buf3all, 3 * n, MPI_DOUBLE, MPI_SUM, 0, world); + // determine whether a new vs incremental QM calc is needed + // new when atom count has changed (deposit, evaporate) + // or when MC fix is active (insertion, deletion, large moves) + // incremental when a system is slowly evolving (AIMD) - // send current coords to MDI engine + int new_system = 0; + if (nqm != nqm_last) + new_system = 1; + else if (mcflag && *mc_active_ptr) + new_system = 1; + + // send new system info to MDI engine: atom count and elements/types + // reset QM data structures if atom count has changed + + if (new_system) { + nqm = set_nqm(); + if (nqm > max_nqm) reallocate(); + create_qm_list(); + set_qm2owned(); + + send_natoms(); + set_box(); + send_box(); + if (elements && elements_exists) { + set_eqm(); + send_elements(); + } else if (types_exists) { + set_tqm(); + send_types(); + } + + nqm_last = nqm; + + // incremental system + // if simulation box dynamically changes, send current box to MDI engine + + } else if (domain->box_change_size || domain->box_change_shape) { + set_box(); + send_box(); + } + + // send current coords of QM atoms to MDI engine + + set_xqm(); ierr = MDI_Send_command(">COORDS", mdicomm); if (ierr) error->all(FLERR, "MDI: >COORDS command"); - ierr = MDI_Send(buf3all, 3 * atom->natoms, MDI_DOUBLE, mdicomm); + ierr = MDI_Send(&xqm[0][0], 3 * nqm, MDI_DOUBLE, mdicomm); if (ierr) error->all(FLERR, "MDI: >COORDS data"); - // request potential energy from MDI engine + // request QM energy from MDI engine // this triggers engine to perform QM calculation - // qm_energy = fix output for global QM energy + // sets qm_energy = fix output for global QM energy - ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: natoms, MDI_DOUBLE, mdicomm); + ierr = MDI_Recv(&fqm[0][0], 3 * nqm, MDI_DOUBLE, mdicomm); if (ierr) error->all(FLERR, "MDI: (tag[i]) - 1; - fqm[i][0] = buf3[3 * index + 0] * mdi2lmp_force; - fqm[i][1] = buf3[3 * index + 1] * mdi2lmp_force; - fqm[i][2] = buf3[3 * index + 2] * mdi2lmp_force; - } - - // optionally add forces to owned atoms - // use atomID of local atoms to index into ordered buf3 - - if (addflag) { - double **f = atom->f; - for (int i = 0; i < nlocal; i++) { - index = static_cast(tag[i]) - 1; - f[i][0] += buf3[3 * index + 0] * mdi2lmp_force; - f[i][1] += buf3[3 * index + 1] * mdi2lmp_force; - f[i][2] += buf3[3 * index + 2] * mdi2lmp_force; - } - } - - // optionally request stress tensor from MDI engine, convert to 6-value virial - // MDI defines virial tensor as intensive (divided by volume), LAMMPS does not - // qm_virial = fix output for global QM virial - - if (virialflag) { + if (vflag && virialflag && stress_exists) { ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: f; + int ilocal; + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + f[ilocal][0] += fqm[i][0] * mdi2lmp_force; + f[ilocal][1] += fqm[i][1] * mdi2lmp_force; + f[ilocal][2] += fqm[i][2] * mdi2lmp_force; + } + } + } + + // array_atom = fix output for peratom QM forces + // if nexclude, some atoms are not QM atoms, zero array_atom first + + if (nexclude) { + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + array_atom[i][0] = 0.0; + array_atom[i][1] = 0.0; + array_atom[i][2] = 0.0; + } + } + + int ilocal; + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + array_atom[ilocal][0] = fqm[i][0] * mdi2lmp_force; + array_atom[ilocal][1] = fqm[i][1] * mdi2lmp_force; + array_atom[ilocal][2] = fqm[i][2] * mdi2lmp_force; + } + } + + // qm_virial_symmetric = fix output for global QM virial + // MDI defines virial tensor as intensive (divided by volume), LAMMPS does not + + if (vflag && virialflag && stress_exists) { qm_virial_symmetric[0] = qm_virial[0] * mdi2lmp_pressure; qm_virial_symmetric[1] = qm_virial[4] * mdi2lmp_pressure; qm_virial_symmetric[2] = qm_virial[8] * mdi2lmp_pressure; qm_virial_symmetric[3] = 0.5 * (qm_virial[1] + qm_virial[3]) * mdi2lmp_pressure; qm_virial_symmetric[4] = 0.5 * (qm_virial[2] + qm_virial[6]) * mdi2lmp_pressure; qm_virial_symmetric[5] = 0.5 * (qm_virial[5] + qm_virial[7]) * mdi2lmp_pressure; - } - // optionally set fix->virial - // multiply by volume to make it extensive - // divide by nprocs so each proc stores a portion - // this is b/c ComputePressure expects that as input from a fix - // it will do an MPI_Allreduce and divide by volume + // optionally set fix->virial + // multiply by volume to make it extensive + // divide by nprocs so each proc stores a portion + // this is b/c ComputePressure expects this as input from a fix + // it will do an MPI_Allreduce and divide by volume - if (virialflag && addflag) { - double volume; - if (domain->dimension == 2) - volume = domain->xprd * domain->yprd; - else if (domain->dimension == 3) - volume = domain->xprd * domain->yprd * domain->zprd; - for (int i = 0; i < 6; i++) virial[i] = qm_virial_symmetric[i] * volume / nprocs; + if (addflag) { + double volume; + if (domain->dimension == 2) + volume = domain->xprd * domain->yprd; + else if (domain->dimension == 3) + volume = domain->xprd * domain->yprd * domain->zprd; + for (int i = 0; i < 6; i++) virial[i] = qm_virial_symmetric[i] * volume / nprocs; + } } } /* ---------------------------------------------------------------------- */ +void FixMDIQM::min_setup(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQM::min_post_neighbor() +{ + post_neighbor(); +} + +/* ---------------------------------------------------------------------- */ + void FixMDIQM::min_post_force(int vflag) { post_force(vflag); @@ -445,30 +641,313 @@ double FixMDIQM::compute_vector(int n) } /* ---------------------------------------------------------------------- - reallocate storage for local and global and atoms if needed + memory usage +------------------------------------------------------------------------- */ + +double FixMDIQM::memory_usage() +{ + double bytes = 0.0; + bytes += nqm * sizeof(tagint); // qmIDs + bytes += nqm * sizeof(int); // qm2owned + bytes += 4 * nqm * sizeof(int); // int QM arrays/vecs + bytes += 3 * 3 * nqm * sizeof(double); // double QM arrays/vecs + return bytes; +} + +// ---------------------------------------------------------------------- +// ---------------------------------------------------------------------- +// private methods for this fix +// ---------------------------------------------------------------------- +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + reallocate storage for QM atoms ------------------------------------------------------------------------- */ void FixMDIQM::reallocate() { - if (atom->nlocal > maxlocal) { - maxlocal = atom->nmax; - memory->destroy(fqm); - memory->create(fqm, maxlocal, 3, "mdi:fqm"); - array_atom = fqm; + max_nqm = nqm; + + memory->destroy(qmIDs); + memory->destroy(qm2owned); + + memory->destroy(eqm); + memory->destroy(tqm); + memory->destroy(xqm); + memory->destroy(fqm); + + memory->destroy(eqm_mine); + memory->destroy(tqm_mine); + memory->destroy(xqm_mine); + + memory->create(qmIDs, max_nqm, "mdi/qm:qmIDs"); + memory->create(qm2owned, max_nqm, "mdi/qm:qm2owned"); + + memory->create(eqm, max_nqm, "mdi/qm:eqm"); + memory->create(tqm, max_nqm, "mdi/qm:tqm"); + memory->create(xqm, max_nqm, 3, "mdi/qm:xqm"); + memory->create(fqm, max_nqm, 3, "mdi/qm:fqm"); + + memory->create(eqm_mine, max_nqm, "mdi/qm:eqm_mine"); + memory->create(tqm_mine, max_nqm, "mdi/qm:tqm_mine"); + memory->create(xqm_mine, max_nqm, 3, "mdi/qm:xqm_mine"); +} + +/* ---------------------------------------------------------------------- + ncount = # of QM atoms + can be less than all atoms if MC flag is set + return ncount to set nqm +------------------------------------------------------------------------- */ + +int FixMDIQM::set_nqm() +{ + // require 3*nqm be a small INT, so can MPI_Allreduce xqm + + if (3 * atom->natoms > MAXSMALLINT) error->all(FLERR, "Fix mdi/qm has too many atoms"); + + int ncount = atom->natoms; + nexclude = 0; + + if (mcflag && exclusion_group_ptr) { + int nexclude_mine = 0; + + int exclusion_group = *exclusion_group_ptr; + if (exclusion_group) { + int excludebit = group->bitmask[exclusion_group]; + + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & excludebit) nexclude_mine = 1; + } + + MPI_Allreduce(&nexclude_mine, &nexclude, 1, MPI_INT, MPI_SUM, world); } - if (atom->natoms > maxbuf) { - bigint nsize = atom->natoms * 3; - if (nsize > MAXSMALLINT) error->all(FLERR, "Natoms too large to use with fix mdi/qm"); + ncount -= nexclude; + return ncount; +} - maxbuf = static_cast(atom->natoms); - memory->destroy(ibuf1); - memory->destroy(buf3); - memory->destroy(buf3all); - memory->create(ibuf1, maxbuf, "mdi:ibuf1"); - memory->create(ibuf1all, maxbuf, "mdi:ibuf1all"); - memory->create(buf3, 3 * maxbuf, "mdi:buf3"); - memory->create(buf3all, 3 * maxbuf, "mdi:buf3all"); +/* ---------------------------------------------------------------------- + create sorted list of QM atom IDs + ignore excluded atoms, e.g. by fix GCMC +------------------------------------------------------------------------- */ + +void FixMDIQM::create_qm_list() +{ + int excludebit; + if (nexclude) { + int exclusion_group = *exclusion_group_ptr; + excludebit = group->bitmask[exclusion_group]; + } + + // qmIDs_mine = list of nqm_mine QM atom IDs I own + // qmIDs = IDs of all QM atoms in ascending order + // qmIDs created by allgather of qmIDs_mine + + tagint *tag = atom->tag; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + int nqm_mine = 0; + for (int i = 0; i < nlocal; i++) { + if (!nexclude) + nqm_mine++; + else if (!(mask[i] & excludebit)) + nqm_mine++; + } + + tagint *qmIDs_mine; + memory->create(qmIDs_mine, nqm_mine, "mdi/qm:qmIDs_mine"); + + nqm_mine = 0; + for (int i = 0; i < nlocal; i++) { + if (!nexclude) + qmIDs_mine[nqm_mine++] = tag[i]; + else if (!(mask[i] & excludebit)) + qmIDs_mine[nqm_mine++] = tag[i]; + } + + int *recvcounts, *displs; + memory->create(recvcounts, nprocs, "mdi/qm:recvcounts"); + memory->create(displs, nprocs, "mdi/qm:displs"); + + MPI_Allgather(&nqm_mine, 1, MPI_INT, recvcounts, 1, MPI_INT, world); + + displs[0] = 0; + for (int iproc = 1; iproc < nprocs; iproc++) + displs[iproc] = displs[iproc - 1] + recvcounts[iproc - 1]; + + MPI_Allgatherv(qmIDs_mine, nqm_mine, MPI_LMP_TAGINT, qmIDs, recvcounts, displs, MPI_LMP_TAGINT, + world); + + memory->destroy(qmIDs_mine); + memory->destroy(recvcounts); + memory->destroy(displs); + + // sort qmIDs via merge sort + + int *order; + tagint *qmIDs_sort; + + memory->create(order, nqm, "mdi/qm:order"); + memory->create(qmIDs_sort, nqm, "mdi/qm:qmIDs_sort"); + + for (int i = 0; i < nqm; i++) { + qmIDs_sort[i] = qmIDs[i]; + order[i] = i; + } + + utils::merge_sort(order, nqm, (void *) qmIDs_sort, compare_IDs); + + int j; + for (int i = 0; i < nqm; i++) { + j = order[i]; + qmIDs_sort[i] = qmIDs[j]; + } + + memcpy(qmIDs, qmIDs_sort, nqm * sizeof(tagint)); + + memory->destroy(order); + memory->destroy(qmIDs_sort); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQM::set_qm2owned() +{ + // qm2owned[i] = index of local atom for each of nqm QM atoms + // IDs of QM atoms are stored in qmIDs + // index = -1 if this proc does not own the atom + + int nlocal = atom->nlocal; + int index; + + for (int i = 0; i < nqm; i++) { + index = atom->map(qmIDs[i]); + if (index >= nlocal) + qm2owned[i] = -1; + else + qm2owned[i] = index; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQM::set_box() +{ + qm_cell_displ[0] = domain->boxlo[0] * lmp2mdi_length; + qm_cell_displ[1] = domain->boxlo[1] * lmp2mdi_length; + qm_cell_displ[2] = domain->boxlo[2] * lmp2mdi_length; + + qm_cell[0] = domain->boxhi[0] - domain->boxlo[0]; + qm_cell[1] = 0.0; + qm_cell[2] = 0.0; + qm_cell[3] = domain->xy; + qm_cell[4] = domain->boxhi[1] - domain->boxlo[1]; + qm_cell[5] = 0.0; + qm_cell[6] = domain->xz; + qm_cell[7] = domain->yz; + qm_cell[8] = domain->boxhi[2] - domain->boxlo[2]; + + // convert cell units to bohr + + for (int icell = 0; icell < 9; icell++) qm_cell[icell] *= lmp2mdi_length; +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQM::set_xqm() +{ + for (int i = 0; i < nqm; i++) { + xqm_mine[i][0] = 0.0; + xqm_mine[i][1] = 0.0; + xqm_mine[i][2] = 0.0; + } + + double **x = atom->x; + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + xqm_mine[i][0] = x[ilocal][0]; + xqm_mine[i][1] = x[ilocal][1]; + xqm_mine[i][2] = x[ilocal][2]; + + domain->remap(xqm_mine[i]); + + xqm_mine[i][0] *= lmp2mdi_length; + xqm_mine[i][1] *= lmp2mdi_length; + xqm_mine[i][2] *= lmp2mdi_length; + } + } + + MPI_Allreduce(&xqm_mine[0][0], &xqm[0][0], 3 * nqm, MPI_DOUBLE, MPI_SUM, world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQM::set_eqm() +{ + for (int i = 0; i < nqm; i++) eqm_mine[i] = 0; + + int *type = atom->type; + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) eqm_mine[i] = elements[type[ilocal]]; + } + + MPI_Allreduce(eqm_mine, eqm, nqm, MPI_INT, MPI_SUM, world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQM::set_tqm() +{ + for (int i = 0; i < nqm; i++) tqm_mine[i] = 0.0; + + int *type = atom->type; + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) tqm_mine[i] = type[ilocal]; + } + + MPI_Allreduce(tqm_mine, tqm, nqm, MPI_INT, MPI_SUM, world); +} + +/* ---------------------------------------------------------------------- + send LAMMPS QM atom count to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQM::send_natoms() +{ + int ierr; + + // if engine suppports >NATOMS, send it + // if not, require that engine be consistent with LAMMPS + + if (natoms_exists) { + ierr = MDI_Send_command(">NATOMS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >NATOMS command"); + ierr = MDI_Send(&nqm, 1, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >NATOMS data"); + + } else { + ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: Engine has wrong atom count and does not support >NATOMS command"); } } @@ -478,26 +957,9 @@ void FixMDIQM::reallocate() void FixMDIQM::send_types() { - int n = static_cast(atom->natoms); - memset(ibuf1, 0, n * sizeof(int)); - - // use local atomID to index into ordered ibuf1 - - tagint *tag = atom->tag; - int *type = atom->type; - int nlocal = atom->nlocal; - - int index; - for (int i = 0; i < nlocal; i++) { - index = static_cast(tag[i]) - 1; - ibuf1[index] = type[i]; - } - - MPI_Reduce(ibuf1, ibuf1all, n, MPI_INT, MPI_SUM, 0, world); - int ierr = MDI_Send_command(">TYPES", mdicomm); if (ierr) error->all(FLERR, "MDI: >TYPES command"); - ierr = MDI_Send(ibuf1all, n, MDI_INT, mdicomm); + ierr = MDI_Send(tqm, nqm, MDI_INT, mdicomm); if (ierr) error->all(FLERR, "MDI: >TYPES data"); } @@ -507,69 +969,77 @@ void FixMDIQM::send_types() void FixMDIQM::send_elements() { - int n = static_cast(atom->natoms); - memset(ibuf1, 0, n * sizeof(int)); - - // use local atomID to index into ordered ibuf1 - - tagint *tag = atom->tag; - int *type = atom->type; - int nlocal = atom->nlocal; - - int index; - for (int i = 0; i < nlocal; i++) { - index = static_cast(tag[i]) - 1; - ibuf1[index] = elements[type[i]]; - } - - MPI_Reduce(ibuf1, ibuf1all, n, MPI_INT, MPI_SUM, 0, world); - int ierr = MDI_Send_command(">ELEMENTS", mdicomm); if (ierr) error->all(FLERR, "MDI: >ELEMENTS command"); - ierr = MDI_Send(ibuf1all, n, MDI_INT, mdicomm); - if (ierr) error->all(FLERR, "MDI: >ELEMETNS data"); + ierr = MDI_Send(eqm, nqm, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >ELEMENTS data"); } /* ---------------------------------------------------------------------- send simulation box size and shape to MDI engine + only send CELL_DISPL if engine supports it ------------------------------------------------------------------------- */ void FixMDIQM::send_box() { - double cell[9]; + int ierr; - int celldispl_exists; - int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &celldispl_exists); - if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command check"); - MPI_Bcast(&celldispl_exists, 1, MPI_INT, 0, world); + // only send cell dimensions if fully periodic simulation - if (celldispl_exists) { - ierr = MDI_Send_command(">CELL_DISPL", mdicomm); - if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command"); - cell[0] = domain->boxlo[0] * lmp2mdi_length; - cell[1] = domain->boxlo[1] * lmp2mdi_length; - cell[2] = domain->boxlo[2] * lmp2mdi_length; - ierr = MDI_Send(cell, 3, MDI_DOUBLE, mdicomm); - if (ierr) error->all(FLERR, "MDI: >CELL_DISPL data"); + if (domain->nonperiodic == 0) { + if (celldispl_exists) { + ierr = MDI_Send_command(">CELL_DISPL", mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command"); + ierr = MDI_Send(qm_cell_displ, 3, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL_DISPL data"); + } + + ierr = MDI_Send_command(">CELL", mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL command"); + ierr = MDI_Send(qm_cell, 9, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL data"); + + } else if (domain->xperiodic == 1 || domain->yperiodic == 1 || + domain->zperiodic == 1) { + error->all(FLERR,"MDI requires fully periodic or fully non-periodic system"); + } +} + +/* ---------------------------------------------------------------------- + request QM energy from MDI engine + set qm_energy = fix output for global QM energy +------------------------------------------------------------------------- */ + +void FixMDIQM::request_qm_energy() +{ + int ierr; + + // QM energy = all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: CELL", mdicomm); - if (ierr) error->all(FLERR, "MDI: >CELL command"); - cell[0] = domain->boxhi[0] - domain->boxlo[0]; - cell[1] = 0.0; - cell[2] = 0.0; - cell[3] = domain->xy; - cell[4] = domain->boxhi[1] - domain->boxlo[1]; - cell[5] = 0.0; - cell[6] = domain->xz; - cell[7] = domain->yz; - cell[8] = domain->boxhi[2] - domain->boxlo[2]; - - // convert the cell units to bohr - for (int icell = 0; icell < 9; icell++) cell[icell] *= lmp2mdi_length; - - ierr = MDI_Send(cell, 9, MDI_DOUBLE, mdicomm); - if (ierr) error->all(FLERR, "MDI: >CELL data"); + MPI_Bcast(&qm_energy, 1, MPI_DOUBLE, 0, world); + qm_energy *= mdi2lmp_energy; } /* ---------------------------------------------------------------------- @@ -635,3 +1105,16 @@ void FixMDIQM::unit_conversions() mdi2lmp_pressure = 1.0 / lmp2mdi_pressure; } } + +/* ---------------------------------------------------------------------- + comparison function invoked by merge_sort() + void pointer contains list of atom IDs +------------------------------------------------------------------------- */ + +int compare_IDs(const int i, const int j, void *ptr) +{ + tagint *ids = (int *) ptr; + if (ids[i] < ids[j]) return -1; + if (ids[i] > ids[j]) return 1; + return 0; +} diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h index 9e7c6f5789..a366c03a5c 100644 --- a/src/MDI/fix_mdi_qm.h +++ b/src/MDI/fix_mdi_qm.h @@ -28,50 +28,85 @@ namespace LAMMPS_NS { class FixMDIQM : public Fix { public: FixMDIQM(class LAMMPS *, int, char **); - ~FixMDIQM(); - int setmask(); + virtual ~FixMDIQM(); + int setmask() override; - void init(); - void setup(int); - void post_force(int); - void min_post_force(int); - double compute_scalar(); - double compute_vector(int); + void init() override; + void setup(int) override; + void setup_post_neighbor() override; + + void post_neighbor() override; + void post_force(int) override; + + void min_setup(int) override; + void min_post_neighbor() override; + void min_post_force(int) override; + + double compute_scalar() override; + double compute_vector(int) override; + double memory_usage() override; private: int nprocs; int every, virialflag, addflag, connectflag; int plugin; - int maxlocal; - int sumflag; + int sumflag, mcflag; + char *id_mcfix; + int *mc_active_ptr, *exclusion_group_ptr; int *elements; + double qm_cell[9], qm_cell_displ[3]; + double qm_energy; - int lmpunits; double qm_virial[9], qm_virial_symmetric[6]; - double **fqm; MDI_Comm mdicomm; + int natoms_exists, celldispl_exists, elements_exists, types_exists; + int stress_exists, pe_exists, keelec_exists; + + int nmax; // unit conversion factors + int lmpunits; + double lmp2mdi_length, mdi2lmp_length; double lmp2mdi_energy, mdi2lmp_energy; double lmp2mdi_force, mdi2lmp_force; double lmp2mdi_pressure, mdi2lmp_pressure; - // buffers for MDI comm + // QM atom data structs - int maxbuf; - int *ibuf1, *ibuf1all; - double *buf3, *buf3all; + int nqm, nqm_last, max_nqm; + int nexclude; + + tagint *qmIDs; + int *qm2owned; + + int *eqm, *eqm_mine; + int *tqm, *tqm_mine; + double **xqm, **xqm_mine; + double **fqm; // methods void reallocate(); + + int set_nqm(); + void create_qm_list(); + void set_qm2owned(); + void set_box(); + void set_xqm(); + void set_eqm(); + void set_tqm(); + + void send_natoms(); void send_types(); void send_elements(); void send_box(); + + void request_qm_energy(); + void unit_conversions(); }; diff --git a/src/MDI/fix_mdi_qmmm.cpp b/src/MDI/fix_mdi_qmmm.cpp new file mode 100644 index 0000000000..a9c9054964 --- /dev/null +++ b/src/MDI/fix_mdi_qmmm.cpp @@ -0,0 +1,1951 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "fix_mdi_qmmm.h" +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "group.h" +#include "integrate.h" +#include "kspace.h" +#include "memory.h" +#include "min.h" +#include "pair.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +enum { NATIVE, REAL, METAL }; // LAMMPS units which MDI supports +enum { DIRECT, POTENTIAL }; // mode of QMMM coupling + +#define MAXELEMENT 118 + +// prototype for non-class compare function for sorting QM IDs + +static int compare_IDs(const int, const int, void *); + +/* ---------------------------------------------------------------------- */ + +FixMDIQMMM::FixMDIQMMM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +{ + // check requirements for LAMMPS to work with MDI for a QMMM engine + // atom IDs do not need to be consecutive + + if (!atom->tag_enable) error->all(FLERR, "Fix mdi/qmmm requires atom IDs be defined"); + + if (atom->map_style == Atom::MAP_NONE) + error->all(FLERR, "Fix mdi/qmmm requires an atom map be defined"); + + // confirm LAMMPS is being run as a driver + + int role; + MDI_Get_role(&role); + if (role != MDI_DRIVER) + error->all(FLERR, "Must invoke LAMMPS as an MDI driver to use fix mdi/qmmm"); + + // mode arg + + if (strcmp(arg[3], "direct") == 0) + mode = DIRECT; + else if (strcmp(arg[3], "potential") == 0) + mode = POTENTIAL; + else + error->all(FLERR, "Illegal fix mdi/qmmm command"); + + // optional args + + virialflag = 0; + connectflag = 1; + elements = nullptr; + + int iarg = 4; + while (iarg < narg) { + if (strcmp(arg[iarg], "virial") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qmmm command"); + if (strcmp(arg[iarg + 1], "yes") == 0) + virialflag = 1; + else if (strcmp(arg[iarg + 1], "no") == 0) + virialflag = 0; + else + error->all(FLERR, "Illegal fix mdi/qmmm command"); + iarg += 2; + } else if (strcmp(arg[iarg], "connect") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qmmm command"); + if (strcmp(arg[iarg + 1], "yes") == 0) + connectflag = 1; + else if (strcmp(arg[iarg + 1], "no") == 0) + connectflag = 0; + else + error->all(FLERR, "Illegal fix mdi/qmmm command"); + iarg += 2; + + } else if (strcmp(arg[iarg], "elements") == 0) { + const char *symbols[] = { + "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", + "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", + "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", + "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", + "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", + "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr", "Rf", "Db", + "Sg", "Bh", "Hs", "Mt", "Ds", "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og", + }; + + int ntypes = atom->ntypes; + if (iarg + ntypes + 1 > narg) error->all(FLERR, "Illegal fix mdi/qmmm command"); + delete[] elements; + elements = new int[ntypes + 1]; + for (int i = 1; i <= ntypes; i++) { + int anum; + for (anum = 0; anum < MAXELEMENT; anum++) + if (strcmp(arg[iarg + i], symbols[anum]) == 0) break; + if (anum == MAXELEMENT) + error->all(FLERR, "Invalid chemical element in fix mdi/qmmm command"); + elements[i] = anum + 1; + } + iarg += ntypes + 1; + } else + error->all(FLERR, "Illegal fix mdi/qmmm command"); + } + + // fix output settings are based on optional keywords + + scalar_flag = 1; + global_freq = 1; + extscalar = 1; + + if (virialflag) { + vector_flag = 1; + size_vector = 6; + extvector = 0; + } + + peratom_flag = 1; + size_peratom_cols = 3; + peratom_freq = 1; + + energy_global_flag = 1; + virial_global_flag = 1; + thermo_energy = thermo_virial = 1; + + comm_forward = 1; + comm_reverse = 1; + + // mdicomm will be initialized in init() + // cannot do here for a plugin library, b/c mdi plugin command comes later + + mdicomm = MDI_COMM_NULL; + + // set MDI unit conversion factors + + if (strcmp(update->unit_style, "real") == 0) + lmpunits = REAL; + else if (strcmp(update->unit_style, "metal") == 0) + lmpunits = METAL; + else + lmpunits = NATIVE; + + unit_conversions(); + + nprocs = comm->nprocs; + + // QM atom data + + nqm = nqm_last = max_nqm = 0; + + qmIDs = nullptr; + qm2owned = nullptr; + + eqm = nullptr; + tqm = nullptr; + xqm = nullptr; + fqm = nullptr; + qqm = nullptr; + qpotential = nullptr; + + eqm_mine = nullptr; + tqm_mine = nullptr; + xqm_mine = nullptr; + qqm_mine = nullptr; + qpotential_mine = nullptr; + + // MM atom data + + nmm = nmm_last = max_nmm = 0; + + mmIDs = nullptr; + mm2owned = nullptr; + + emm = nullptr; + tmm = nullptr; + xmm = nullptr; + fmm = nullptr; + qmm = nullptr; + + emm_mine = nullptr; + tmm_mine = nullptr; + xmm_mine = nullptr; + qmm_mine = nullptr; + + // peratom Coulombic energy + + ecoul = nullptr; + ncoulmax = 0; + + // per-atom data + + nmax = atom->nmax; + memory->create(array_atom, nmax, 3, "mdi/qmmm:array_atom"); + + // initialize outputs + + qm_energy = 0.0; + for (int i = 0; i < 6; i++) { + qm_virial[i] = 0.0; + virial[i] = 0.0; + } + sumflag = 0; + + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) array_atom[i][0] = array_atom[i][1] = array_atom[i][2] = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +FixMDIQMMM::~FixMDIQMMM() +{ + // send exit command to stand-alone engine code + // for connnectflag = 0, this is done via "mdi exit" command + // for plugin, this is done in MDIPlugin::plugin_wrapper() + + if (mdicomm != MDI_COMM_NULL && connectflag && !plugin) { + int ierr = MDI_Send_command("EXIT", mdicomm); + if (ierr) error->all(FLERR, "MDI: EXIT command"); + } + + // clean up + + delete[] elements; + + memory->destroy(qmIDs); + memory->destroy(qm2owned); + + memory->destroy(eqm); + memory->destroy(tqm); + memory->destroy(xqm); + memory->destroy(fqm); + memory->destroy(qqm); + memory->destroy(qpotential); + + memory->destroy(eqm_mine); + memory->destroy(tqm_mine); + memory->destroy(xqm_mine); + memory->destroy(qqm_mine); + memory->destroy(qpotential_mine); + + memory->destroy(mmIDs); + memory->destroy(mm2owned); + + memory->destroy(emm); + memory->destroy(tmm); + memory->destroy(xmm); + memory->destroy(fmm); + memory->destroy(qmm); + + memory->destroy(emm_mine); + memory->destroy(tmm_mine); + memory->destroy(xmm_mine); + memory->destroy(qmm_mine); + + memory->destroy(ecoul); + memory->destroy(array_atom); +} + +/* ---------------------------------------------------------------------- */ + +int FixMDIQMMM::setmask() +{ + int mask = 0; + mask |= POST_NEIGHBOR; + mask |= MIN_POST_NEIGHBOR; + if (mode == POTENTIAL) { + mask |= PRE_FORCE; + mask |= MIN_PRE_FORCE; + } + mask |= POST_FORCE; + mask |= MIN_POST_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::init() +{ + // set local mdicomm one-time only + // also set plugin = 0/1 for engine = stand-alone code vs plugin library + + if (mdicomm == MDI_COMM_NULL) { + + // this fix makes one-time connection to engine + + if (connectflag) { + + // if MDI's mdicomm not set, need to Accept_comm() with stand-alone engine + // othewise are already connected to plugin engine + + MDI_Get_communicator(&mdicomm, 0); + + if (mdicomm == MDI_COMM_NULL) { + plugin = 0; + MDI_Accept_communicator(&mdicomm); + if (mdicomm == MDI_COMM_NULL) + error->all(FLERR, "MDI unable to connect to stand-alone engine"); + + } else { + plugin = 1; + int method; + MDI_Get_method(&method, mdicomm); + if (method != MDI_PLUGIN) error->all(FLERR, "MDI internal error for plugin engine"); + } + + // connection should have been already made by "mdi connect" command + // only works for stand-alone engines + + } else { + plugin = 0; + + if (lmp->mdicomm == nullptr) + error->all(FLERR, "Fix mdi/qmmm is not connected to engine via mdi connect"); + + int nbytes = sizeof(MDI_Comm); + char *ptrcomm = (char *) lmp->mdicomm; + memcpy(&mdicomm, ptrcomm, nbytes); + } + + // check which MDI commands engine supports + + int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &natoms_exists); + if (ierr) error->all(FLERR, "MDI: >NATOMS command check"); + MPI_Bcast(&natoms_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">CELL_DISPL", mdicomm, &celldispl_exists); + if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command check"); + MPI_Bcast(&celldispl_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">ELEMENTS", mdicomm, &elements_exists); + if (ierr) error->all(FLERR, "MDI: >ELEMENTS command check"); + MPI_Bcast(&elements_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">TYPES", mdicomm, &types_exists); + if (ierr) error->all(FLERR, "MDI: >TYPES command check"); + MPI_Bcast(&types_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", "all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: POTENTIAL_AT_NUCLEI", mdicomm, &check1); + if (ierr) error->all(FLERR, "MDI: >POTENTIAL_AT_NUCLEI command check"); + MPI_Bcast(&check1, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", "all(FLERR, "MDI: all(FLERR, "Fix mdi/qmmm potential mode not supported by MDI engine"); + } + + if (mode == DIRECT) { + int check1, check2, check3, check4; + + ierr = MDI_Check_command_exists("@DEFAULT", ">NLATTICE", mdicomm, &check1); + if (ierr) error->all(FLERR, "MDI: >NLATTICE command check"); + MPI_Bcast(&check1, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">CLATTICE", mdicomm, &check2); + if (ierr) error->all(FLERR, "MDI: >CLATTICE command check"); + MPI_Bcast(&check2, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">LATTICE", mdicomm, &check3); + if (ierr) error->all(FLERR, "MDI: >LATTICE command check"); + MPI_Bcast(&check3, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", "all(FLERR, "MDI: all(FLERR, "Fix mdi/qmmm direct mode not supported by MDI engine"); + + ierr = MDI_Check_command_exists("@DEFAULT", ">LATTICE_ELEMENTS", mdicomm, &check1); + if (ierr) error->all(FLERR, "MDI: >LATTICE_ELEMENTS command check"); + MPI_Bcast(&check1, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">LATTICE_TYPES", mdicomm, &check2); + if (ierr) error->all(FLERR, "MDI: >LATTICE_TYPES command check"); + MPI_Bcast(&check2, 1, MPI_INT, 0, world); + + if (elements_exists && !check1) + error->all(FLERR, "Fix mdi/qmmm direct mode elements not supported by MDI engine"); + if (types_exists && !check2) + error->all(FLERR, "Fix mdi/qmmm direct mode types not supported by MDI engine"); + } + } + + // require per-atom charge + // POTENTIAL mode requires pair style to calculate only Coulombic interactions + // can be in conjunction with KSpace solver + + if (!atom->q_flag) error->all(FLERR, "Fix mdi/qmmm requires per-atom charge"); + + if (mode == POTENTIAL) { + if (!force->pair) error->all(FLERR, "Fix mdi/qmmm potential requires a pair style"); + pair_coul = force->pair_match("coul/cut", 1, 0); + if (!pair_coul) pair_coul = force->pair_match("coul/long", 1, 0); + if (!pair_coul) pair_coul = force->pair_match("coul/msm", 1, 0); + if (!pair_coul) + error->all(FLERR, "Fix mdi/qmmm potential requires Coulomb-only pair sub-style"); + } + + // determine whether a new vs incremental QMMM calc is needed + // new if first run or if + // QM/MM atom counts or QM/MM elements/types or box has changed between runs + // otherwise incremental = subsequent run of same system + + int new_system = 0; + + // check if count of QM or MM atoms has changed + // on first run, old counts are 0 + + int nqm_old = nqm; + nqm = set_nqm(); + + if (nqm != nqm_old) { + if (nqm > max_nqm) reallocate_qm(); + create_qm_list(); + set_qm2owned(); + new_system = 1; + } + + int nmm_old = nmm; + nmm = set_nmm(); + + if (nmm != nmm_old) { + if (nmm > max_nmm) reallocate_mm(); + create_mm_list(); + set_mm2owned(); + new_system = 1; + } + + // check if box has changed + + if (new_system) + set_box(); + else { + double old_cell[9], old_cell_displ[3]; + memcpy(old_cell, qm_cell, 9 * sizeof(double)); + memcpy(old_cell_displ, qm_cell_displ, 3 * sizeof(double)); + set_box(); + for (int i = 0; i < 9; i++) + if (qm_cell[i] != old_cell[i]) new_system = 1; + for (int i = 0; i < 3; i++) + if (qm_cell_displ[i] != old_cell_displ[i]) new_system = 1; + } + + // check if QM or MM atom elements or types have changed + + if (elements && elements_exists) { + if (new_system) { + set_eqm(); + if (mode == DIRECT) set_emm(); + } else { + int *eqm_old; + memory->create(eqm_old, nqm, "mdi/qmmm:eqm_old"); + memcpy(eqm_old, eqm, nqm * sizeof(int)); + set_eqm(); + for (int i = 0; i < nqm; i++) + if (eqm[i] != eqm_old[i]) new_system = 1; + memory->destroy(eqm_old); + + if (mode == DIRECT) { + int *emm_old; + memory->create(emm_old, nmm, "mdi/qmmm:emm_old"); + memcpy(emm_old, emm, nmm * sizeof(int)); + set_emm(); + for (int i = 0; i < nmm; i++) + if (emm[i] != emm_old[i]) new_system = 1; + memory->destroy(emm_old); + } + } + + } else if (types_exists) { + if (new_system) { + set_tqm(); + if (mode == DIRECT) set_tmm(); + } else { + int *tqm_old; + memory->create(tqm_old, nqm, "mdi/qmmm:tqm_old"); + memcpy(tqm_old, tqm, nqm * sizeof(int)); + set_tqm(); + for (int i = 0; i < nqm; i++) + if (tqm[i] != tqm_old[i]) new_system = 1; + memory->destroy(tqm_old); + + if (mode == DIRECT) { + int *tmm_old; + memory->create(tmm_old, nmm, "mdi/qmmm:tmm_old"); + memcpy(tmm_old, tmm, nmm * sizeof(int)); + set_tmm(); + for (int i = 0; i < nmm; i++) + if (tmm[i] != tmm_old[i]) new_system = 1; + memory->destroy(tmm_old); + } + } + } + + // if new system, send setup info to MDI engine + // values that often won't change for QMMM simulations + // if not sending elements or types, assume engine initialized itself + + if (new_system) { + send_natoms_qm(); + send_box(); + if (elements && elements_exists) + send_elements_qm(); + else if (types_exists) + send_types_qm(); + nqm_last = nqm; + + if (mode == DIRECT) { + send_natoms_mm(); + if (elements && elements_exists) + send_elements_mm(); + else if (types_exists) + send_types_mm(); + set_qmm(); + send_charges_mm(); + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::setup(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::setup_post_neighbor() +{ + post_neighbor(); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::setup_pre_force(int vflag) +{ + pre_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::post_neighbor() +{ + set_qm2owned(); + set_mm2owned(); +} + +/* ---------------------------------------------------------------------- + only called in POTENTIAL mode + (1) calculate Coulomb potential for each QM atom + (2) send info on QM atoms to QM code + (3) invoke the QM solver + (4) receive results from QM code +---------------------------------------------------------------------- */ + +void FixMDIQMMM::pre_force(int vflag) +{ + int ilocal; + double rsq; + + // invoke pair hybrid sub-style pair coulomb and Kspace directly + // set eflag = 2 so they calculate per-atom energy + + pair_coul->compute(2, 0); + double *eatom_pair = pair_coul->eatom; + + double *eatom_kspace = nullptr; + if (force->kspace) { + force->kspace->compute(2, 0); + eatom_kspace = force->kspace->eatom; + } + + // allocate ecoul for owned + ghost atoms + // ghost atoms values only used if newton_pair is set + + if (atom->nmax > ncoulmax) { + memory->destroy(ecoul); + ncoulmax = atom->nmax; + memory->create(ecoul, ncoulmax, "mdi/qmmm:ecoul"); + } + + // ecoul = per-atom energy for my owned atoms + // if newton_pair, also do reverse_comm for ghost atom contribution + + int nlocal = atom->nlocal; + int ntotal = nlocal; + if (force->newton_pair) ntotal += atom->nghost; + + for (int i = 0; i < ntotal; i++) ecoul[i] = eatom_pair[i]; + + if (force->newton_pair) comm->reverse_comm(this); + + if (force->kspace) { + for (int i = 0; i < nlocal; i++) ecoul[i] += eatom_kspace[i]; + } + + // setup QM inputs: xqm and qpotential + // xqm = atom coords, mapped into periodic box + // qpotential[i] = Coulomb potential for each atom + // 2 * (eatom[i] from pair_coul + kspace) / Qi + // factor of 2 comes from need to double count energy for each atom + // set for owned atoms, then MPI_Allreduce + // subtract Qj/Rij energy for QM I interacting with all other QM J atoms + // use xqm_mine and qqm_mine for all QM atoms + + set_xqm(0); + set_qqm(); + + for (int i = 0; i < nqm; i++) qpotential_mine[i] = 0.0; + + double *q = atom->q; + double qqrd2e = force->qqrd2e; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + if (q[ilocal] == 0.0) + qpotential_mine[i] = 0.0; + else + qpotential_mine[i] = 2.0 * ecoul[ilocal] / q[ilocal]; + } + } + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + for (int j = 0; j < nqm; j++) { + if (j == i) continue; + double delx = xqm[i][0] - xqm[j][0]; + double dely = xqm[i][1] - xqm[j][1]; + double delz = xqm[i][2] - xqm[j][2]; + domain->minimum_image(delx, dely, delz); + rsq = delx * delx + dely * dely + delz * delz; + qpotential_mine[i] -= qqrd2e * qqm[j] / sqrt(rsq); + } + } + } + + MPI_Allreduce(qpotential_mine, qpotential, nqm, MPI_DOUBLE, MPI_SUM, world); + + // unit conversion from LAMMPS to MDI + // must be done here, rather than in set_xqm() + + for (int i = 0; i < nqm; i++) { + xqm[i][0] *= lmp2mdi_length; + xqm[i][1] *= lmp2mdi_length; + xqm[i][2] *= lmp2mdi_length; + qpotential[i] *= lmp2mdi_energy; + } + + // send info to MDI engine with QM atom info + // first request for results triggers QM calculation + // QM atoms must be in order of ascending atom ID + // inputs: + // xqm = atom coords + // qpotential = vector of zeroes for AIMD + // outputs: + // fqm = forces on QM atoms + // qqm = new charges on QM atoms + // qm_energy = QM contribution to energy of entire system + + //if (comm->me == 0) utils::logmesg(lmp, "Invoking QM code ...\n"); + + //MPI_Barrier(world); + //double tstart = platform::walltime(); + + int ierr; + + // if simulation box dynamically changes, send current box to MDI engine + + if (domain->box_change_size || domain->box_change_shape) { + set_box(); + send_box(); + } + + // send current coords of QM atoms to MDI engine + + ierr = MDI_Send_command(">COORDS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >COORDS command"); + ierr = MDI_Send(&xqm[0][0], 3 * nqm, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >COORDS data"); + + // send Coulomb potential of QM atoms to MDI engine + + ierr = MDI_Send_command(">POTENTIAL_AT_NUCLEI", mdicomm); + if (ierr) error->all(FLERR, "MDI: >POTENTIAL_AT_NUCLEI command"); + ierr = MDI_Send(qpotential, nqm, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >POTENTIAL_AT_NUCLEI data"); + + // request QM energy from MDI engine + // this triggers engine to perform QM calculation + // sets qm_energy = fix output for global QM energy + + request_qm_energy(); + + // request forces on QM atoms from MDI engine + + ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: me == 0) + // utils::logmesg(lmp, " time = {:.3f} seconds\n", + // platform::walltime() - tstart); + + // reset owned charges to QM values + // communicate changes to ghost atoms + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) q[ilocal] = qqm[i]; + } + + comm->forward_comm(this); + + // array_atom = fix output for peratom QM forces + // zero array_atom first for MM atoms + + for (int i = 0; i < nlocal; i++) { + array_atom[i][0] = 0.0; + array_atom[i][1] = 0.0; + array_atom[i][2] = 0.0; + } + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + array_atom[ilocal][0] = fqm[i][0] * mdi2lmp_force; + array_atom[ilocal][1] = fqm[i][1] * mdi2lmp_force; + array_atom[ilocal][2] = fqm[i][2] * mdi2lmp_force; + } + } + + // qm_virial_symmetric = fix output for global QM virial + // MDI defines virial tensor as intensive (divided by volume), LAMMPS does not + + if (vflag && virialflag && stress_exists) { + qm_virial_symmetric[0] = qm_virial[0] * mdi2lmp_pressure; + qm_virial_symmetric[1] = qm_virial[4] * mdi2lmp_pressure; + qm_virial_symmetric[2] = qm_virial[8] * mdi2lmp_pressure; + qm_virial_symmetric[3] = 0.5 * (qm_virial[1] + qm_virial[3]) * mdi2lmp_pressure; + qm_virial_symmetric[4] = 0.5 * (qm_virial[2] + qm_virial[6]) * mdi2lmp_pressure; + qm_virial_symmetric[5] = 0.5 * (qm_virial[5] + qm_virial[7]) * mdi2lmp_pressure; + + // multiply by volume to make it extensive + // divide by nprocs so each proc stores a portion + // this is b/c ComputePressure expects this as input from a fix + // it will do an MPI_Allreduce and divide by volume + + double volume; + if (domain->dimension == 2) + volume = domain->xprd * domain->yprd; + else if (domain->dimension == 3) + volume = domain->xprd * domain->yprd * domain->zprd; + for (int i = 0; i < 6; i++) virial[i] = qm_virial_symmetric[i] * volume / nprocs; + } + + // reset LAMMPS forces to zero + // NOTE: what about check in force_clear() for external_force_clear = OPENMP ? + // NOTE: what will whichflag be for single snapshot compute of QMMM forces ? + + if (update->whichflag == 1) + update->integrate->force_clear(); + else if (update->whichflag == 2) + update->minimize->force_clear(); +} + +/* ---------------------------------------------------------------------- + different methods needed for DIRECT vs POTENTIAL mode +---------------------------------------------------------------------- */ + +void FixMDIQMMM::post_force(int vflag) +{ + if (mode == DIRECT) + post_force_direct(vflag); + else if (mode == POTENTIAL) + post_force_potential(vflag); +} + +/* ---------------------------------------------------------------------- + only called in DIRECT mode + (1) send info on QM atoms to QM code + (2) invoke the QM solver + (3) receive results from QM code +---------------------------------------------------------------------- */ + +void FixMDIQMMM::post_force_direct(int vflag) +{ + // setup QM inputs: xqm = atom coords + // setup MM inputs: xmm = atom coords + + set_xqm(1); + set_xmm(); + + // MDI communication with engine + // first request for results triggers QM calculation + // inputs: xqm, xmm + // outputs: qm_energy, fqm, fmm + + //if (comm->me == 0) utils::logmesg(lmp, "Invoking QM code ...\n"); + + //MPI_Barrier(world); + //double tstart = platform::walltime(); + + int ierr; + + // if simulation box dynamically changes, send current box to MDI engine + + if (domain->box_change_size || domain->box_change_shape) { + set_box(); + send_box(); + } + + // send current coords of QM atoms to MDI engine + + ierr = MDI_Send_command(">COORDS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >COORDS command"); + ierr = MDI_Send(&xqm[0][0], 3 * nqm, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >COORDS data"); + + // send current coords of MM atoms to MDI engine + + ierr = MDI_Send_command(">CLATTICE", mdicomm); + if (ierr) error->all(FLERR, "MDI: >CLATTICE command"); + ierr = MDI_Send(&xmm[0][0], 3 * nmm, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >CLATTICE data"); + + // request QM energy from MDI engine + // this triggers engine to perform QM calculation + // sets qm_energy = fix output for global QM energy + + request_qm_energy(); + + // request forces on QM atoms from MDI engine + + ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: me == 0) + // utils::logmesg(lmp, " time = {:.3f} seconds\n", + // platform::walltime() - tstart); + + // array_atom = fix output for peratom QM and MM forces + + int ilocal; + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + array_atom[ilocal][0] = fqm[i][0] * mdi2lmp_force; + array_atom[ilocal][1] = fqm[i][1] * mdi2lmp_force; + array_atom[ilocal][2] = fqm[i][2] * mdi2lmp_force; + } + } + + for (int i = 0; i < nmm; i++) { + ilocal = mm2owned[i]; + if (ilocal >= 0) { + array_atom[ilocal][0] = fmm[i][0] * mdi2lmp_force; + array_atom[ilocal][1] = fmm[i][1] * mdi2lmp_force; + array_atom[ilocal][2] = fmm[i][2] * mdi2lmp_force; + } + } + + // add fqm and fmm to LAMMPS forces on respective atoms + + double **f = atom->f; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + f[ilocal][0] += fqm[i][0] * mdi2lmp_force; + f[ilocal][1] += fqm[i][1] * mdi2lmp_force; + f[ilocal][2] += fqm[i][2] * mdi2lmp_force; + } + } + + for (int i = 0; i < nmm; i++) { + ilocal = mm2owned[i]; + if (ilocal >= 0) { + f[ilocal][0] += fmm[i][0] * mdi2lmp_force; + f[ilocal][1] += fmm[i][1] * mdi2lmp_force; + f[ilocal][2] += fmm[i][2] * mdi2lmp_force; + } + } + + // qm_virial_symmetric = fix output for global QM virial + // MDI defines virial tensor as intensive (divided by volume), LAMMPS does not + + if (vflag && virialflag && stress_exists) { + qm_virial_symmetric[0] = qm_virial[0] * mdi2lmp_pressure; + qm_virial_symmetric[1] = qm_virial[4] * mdi2lmp_pressure; + qm_virial_symmetric[2] = qm_virial[8] * mdi2lmp_pressure; + qm_virial_symmetric[3] = 0.5 * (qm_virial[1] + qm_virial[3]) * mdi2lmp_pressure; + qm_virial_symmetric[4] = 0.5 * (qm_virial[2] + qm_virial[6]) * mdi2lmp_pressure; + qm_virial_symmetric[5] = 0.5 * (qm_virial[5] + qm_virial[7]) * mdi2lmp_pressure; + + // set fix->virial + // multiply by volume to make it extensive + // divide by nprocs so each proc stores a portion + // this is b/c ComputePressure expects this as input from a fix + // it will do an MPI_Allreduce and divide by volume + + double volume; + if (domain->dimension == 2) + volume = domain->xprd * domain->yprd; + else if (domain->dimension == 3) + volume = domain->xprd * domain->yprd * domain->zprd; + for (int i = 0; i < 6; i++) virial[i] = qm_virial_symmetric[i] * volume / nprocs; + } +} + +/* ---------------------------------------------------------------------- + only called in POTENTIAL mode + add QM forces to QM atoms + called after LAMMPS re-computes all MM forces with new QM charges +---------------------------------------------------------------------- */ + +void FixMDIQMMM::post_force_potential(int /*vflag*/) +{ + // int ilocal,jlocal; + // double rsq,r2inv,rinv,fpair; + // double delta[3]; + + // subtract pairwise QM energy and forces from energy and forces + // LAMMPS just computed for all atoms + // double loop over all QM pairs, 2nd loop starts at i+1 to include pair once + // if I own either or both atoms in pair, compute pairwise Coulomb term + // subtract force only from owned atoms + // subtract half or all energy from qmenergy + // this effectively subtract energy from total = pair + kspace + fix + + // NOTE: some codes like NWChem may perform this operation themselves + // need to have a fix mdi/qmmm option for this, or different mode ? + + /* + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int nlocal = atom->nlocal; + double qqrd2e = force->qqrd2e; + + double eqm_mine = 0.0; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + for (int j = i+1; j < nqm; j++) { + jlocal = qm2owned[j]; + + // skip if neither atom is owned + + if (ilocal < 0 && jlocal < 0) continue; + + delta[0] = xqm[i][0] - xqm[j][0]; + delta[1] = xqm[i][1] - xqm[j][1]; + delta[2] = xqm[i][2] - xqm[j][2]; + domain->minimum_image_once(delta); + rsq = delta[0]*delta[0] + delta[1]*delta[1] + delta[2]*delta[2]; + r2inv = 1.0/rsq; + rinv = sqrt(r2inv); + fpair = qqrd2e * qqm[i]*qqm[j]*rinv*r2inv; + + // adjust forces on ilocal and/or jlocal only if they are owned atoms + + if (ilocal >= 0) { + f[ilocal][0] -= delta[0]*fpair; + f[ilocal][1] -= delta[1]*fpair; + f[ilocal][2] -= delta[2]*fpair; + } + if (jlocal >= 0) { + f[jlocal][0] += delta[0]*fpair; + f[jlocal][1] += delta[1]*fpair; + f[jlocal][2] += delta[2]*fpair; + } + + // adjust energy using efactor + // efactor = 1.0 if both are owned atoms, 0.5 if only one is owned + + double efactor = 0.5; + if (ilocal >= 0 && jlocal >= 0.0) efactor = 1.0; + eqm_mine += efactor * qqrd2e * qqm[i]*qqm[j]*rinv; + } + } + + // sum eqm_mine across procs, use it to adjust qmenergy + + double eqm; + MPI_Allreduce(&eqm_mine,&eqm,1,MPI_DOUBLE,MPI_SUM,world); + + qmenergy -= eqm; + */ + + // add previously requested QM forces to owned QM atoms + // do this now, after LAMMPS forces have been re-computed with new QM charges + + double **f = atom->f; + + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + f[ilocal][0] += fqm[i][0] * mdi2lmp_force; + f[ilocal][1] += fqm[i][1] * mdi2lmp_force; + f[ilocal][2] += fqm[i][2] * mdi2lmp_force; + } + } + + // trigger per-atom energy computation on next step by pair/kspace + // NOTE: is this needed ? + // only if needed for this fix to calc per-atom forces + // or needed for this fix to output global (or per-atom) energy + + // c_pe->addstep(update->ntimestep+1); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::min_setup(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::min_post_neighbor() +{ + post_neighbor(); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::min_pre_force(int vflag) +{ + pre_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::min_post_force(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +int FixMDIQMMM::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) +{ + int i, j, m; + + double *q = atom->q; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = q[j]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::unpack_forward_comm(int n, int first, double *buf) +{ + int i, m, last; + + m = 0; + last = first + n; + + double *q = atom->q; + + for (i = first; i < last; i++) q[i] = buf[m++]; +} + +/* ---------------------------------------------------------------------- */ + +int FixMDIQMMM::pack_reverse_comm(int n, int first, double *buf) +{ + int i, m, last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) buf[m++] = ecoul[i]; + return m; +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i, j, m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + ecoul[j] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- + energy from MDI engine +------------------------------------------------------------------------- */ + +double FixMDIQMMM::compute_scalar() +{ + return qm_energy; +} + +/* ---------------------------------------------------------------------- + virial from MDI engine +------------------------------------------------------------------------- */ + +double FixMDIQMMM::compute_vector(int n) +{ + return qm_virial_symmetric[n]; +} + +/* ---------------------------------------------------------------------- + memory usage +------------------------------------------------------------------------- */ + +double FixMDIQMMM::memory_usage() +{ + double bytes = 0.0; + bytes += (double) ncoulmax * sizeof(double); + bytes += (double) (3 * 3 + 4) * nqm * sizeof(double); // fpoint QM arrays/vecs + bytes += nqm * sizeof(tagint); // qmIDs + bytes += nqm * sizeof(int); // qm2owned + return bytes; +} + +// ---------------------------------------------------------------------- +// ---------------------------------------------------------------------- +// private methods for this fix +// ---------------------------------------------------------------------- +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + reallocate storage for QM atoms +------------------------------------------------------------------------- */ + +void FixMDIQMMM::reallocate_qm() +{ + max_nqm = nqm; + + memory->destroy(qmIDs); + memory->destroy(qm2owned); + + memory->destroy(eqm); + memory->destroy(tqm); + memory->destroy(xqm); + memory->destroy(fqm); + memory->destroy(qqm); + memory->destroy(qpotential); + + memory->destroy(eqm_mine); + memory->destroy(tqm_mine); + memory->destroy(xqm_mine); + memory->destroy(qqm_mine); + memory->destroy(qpotential_mine); + + memory->create(qmIDs, max_nqm, "mdi/qmmm:qmIDs"); + memory->create(qm2owned, max_nqm, "mdi/qmmm:qm2owned"); + + memory->create(eqm, max_nqm, "mdi/qmmm:eqm"); + memory->create(tqm, max_nqm, "mdi/qmmm:tqm"); + memory->create(xqm, max_nqm, 3, "mdi/qmmm:xqm"); + memory->create(fqm, max_nqm, 3, "mdi/qmmm:fqm"); + memory->create(qqm, max_nqm, "mdi/qmmm:qqm"); + memory->create(qpotential, max_nqm, "mdi/qmmm:qpotential"); + + memory->create(eqm_mine, max_nqm, "mdi/qmmm:eqm_mine"); + memory->create(tqm_mine, max_nqm, "mdi/qmmm:tqm_mine"); + memory->create(xqm_mine, max_nqm, 3, "mdi/qmmm:xqm_mine"); + memory->create(qqm_mine, max_nqm, "mdi/qmmm:qqm_mine"); + memory->create(qpotential_mine, max_nqm, "mdi/qmmm:qpotential_mine"); +} + +/* ---------------------------------------------------------------------- + reallocate storage for MM atoms +------------------------------------------------------------------------- */ + +void FixMDIQMMM::reallocate_mm() +{ + max_nmm = nmm; + + memory->destroy(mmIDs); + memory->destroy(mm2owned); + + memory->destroy(emm); + memory->destroy(tmm); + memory->destroy(xmm); + memory->destroy(qmm); + memory->destroy(fmm); + + memory->destroy(emm_mine); + memory->destroy(tmm_mine); + memory->destroy(xmm_mine); + memory->destroy(qmm_mine); + + memory->create(mmIDs, max_nmm, "mdi/qmmm:mmIDs"); + memory->create(mm2owned, max_nmm, "mdi/qmmm:mm2owned"); + + memory->create(emm, max_nmm, "mdi/qmmm:emm"); + memory->create(tmm, max_nmm, "mdi/qmmm:tmm"); + memory->create(xmm, max_nmm, 3, "mdi/qmmm:xmm"); + memory->create(qmm, max_nmm, "mdi/qmmm:qmm"); + memory->create(fmm, max_nmm, 3, "mdi/qmmm:fmm"); + + memory->create(emm_mine, max_nmm, "mdi/qmmm:emm_mine"); + memory->create(tmm_mine, max_nmm, "mdi/qmmm:tmm_mine"); + memory->create(xmm_mine, max_nmm, 3, "mdi/qmmm:xmm_mine"); + memory->create(qmm_mine, max_nmm, "mdi/qmmm:qmm_mine"); +} + +/* ---------------------------------------------------------------------- + ncount = # of QM atoms = # in fix group + return ncount to set nqm +------------------------------------------------------------------------- */ + +int FixMDIQMMM::set_nqm() +{ + bigint ngroup = group->count(igroup); + + // require 3*nqm be a small INT, so can MPI_Allreduce QM values + + if (3 * ngroup > MAXSMALLINT) error->all(FLERR, "Fix mdi/qmmm has too many quantum atoms"); + + // error if nqm = 0 + // error if nqm = natoms, should use fix mdi/qm instead + + if (ngroup == 0) error->all(FLERR, "Fix mdi/qmmm has no atoms in quantum group"); + if (ngroup == atom->natoms) error->all(FLERR, "Fix mdi/qmmm has all atoms in quantum group"); + + int ncount = ngroup; + return ncount; +} + +/* ---------------------------------------------------------------------- + ncount = # of MM atoms = all non-QM atoms + return ncount to set nmm +------------------------------------------------------------------------- */ + +int FixMDIQMMM::set_nmm() +{ + // require 3*nmm be a small INT, so can MPI_Allreduce xmm + + if (3 * (atom->natoms - nqm) > MAXSMALLINT) + error->all(FLERR, "Fix mdi/qmmm has too many classical atoms"); + + int ncount = atom->natoms - nqm; + return ncount; +} + +/* ---------------------------------------------------------------------- + create sorted list of QM atom IDs + ignore excluded atoms if exclude flag if set +------------------------------------------------------------------------- */ + +void FixMDIQMMM::create_qm_list() +{ + // qmIDs_mine = list of nqm_mine QM atom IDs I own + // qmIDs = IDs of all QM atoms in ascending order + // qmIDs created by allgather of qmIDs_mine + + tagint *tag = atom->tag; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + int nqm_mine = 0; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) nqm_mine++; + + tagint *qmIDs_mine; + memory->create(qmIDs_mine, nqm_mine, "mdi/qmmm:qmIDs_mine"); + + nqm_mine = 0; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) qmIDs_mine[nqm_mine++] = tag[i]; + + int *recvcounts, *displs; + memory->create(recvcounts, nprocs, "mdi/qmmm:recvcounts"); + memory->create(displs, nprocs, "mdi/qmmm:displs"); + + MPI_Allgather(&nqm_mine, 1, MPI_INT, recvcounts, 1, MPI_INT, world); + + displs[0] = 0; + for (int iproc = 1; iproc < nprocs; iproc++) + displs[iproc] = displs[iproc - 1] + recvcounts[iproc - 1]; + + MPI_Allgatherv(qmIDs_mine, nqm_mine, MPI_LMP_TAGINT, qmIDs, recvcounts, displs, MPI_LMP_TAGINT, + world); + + memory->destroy(qmIDs_mine); + memory->destroy(recvcounts); + memory->destroy(displs); + + // sort qmIDs via merge sort + + int *order; + tagint *qmIDs_sort; + + memory->create(order, nqm, "mdi/qmmm:order"); + memory->create(qmIDs_sort, nqm, "mdi/qmmm:qmIDs_sort"); + + for (int i = 0; i < nqm; i++) { + qmIDs_sort[i] = qmIDs[i]; + order[i] = i; + } + + utils::merge_sort(order, nqm, (void *) qmIDs_sort, compare_IDs); + + int j; + for (int i = 0; i < nqm; i++) { + j = order[i]; + qmIDs_sort[i] = qmIDs[j]; + } + + memcpy(qmIDs, qmIDs_sort, nqm * sizeof(tagint)); + + memory->destroy(order); + memory->destroy(qmIDs_sort); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::create_mm_list() +{ + // mmIDs_mine = list of nmm_mine MM atom IDs I own + // mmIDs = IDs of all MM atoms in ascending order + // mmIDs created by allgather of mmIDs_mine + + tagint *tag = atom->tag; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + int nmm_mine = 0; + for (int i = 0; i < nlocal; i++) + if (!(mask[i] & groupbit)) nmm_mine++; + + tagint *mmIDs_mine; + memory->create(mmIDs_mine, nmm_mine, "mdi/qmmm:mmIDs_mine"); + + nmm_mine = 0; + for (int i = 0; i < nlocal; i++) + if (!(mask[i] & groupbit)) mmIDs_mine[nmm_mine++] = tag[i]; + + int *recvcounts, *displs; + memory->create(recvcounts, nprocs, "mdi/qmmm:recvcounts"); + memory->create(displs, nprocs, "mdi/qmmm:displs"); + + MPI_Allgather(&nmm_mine, 1, MPI_INT, recvcounts, 1, MPI_INT, world); + + displs[0] = 0; + for (int iproc = 1; iproc < nprocs; iproc++) + displs[iproc] = displs[iproc - 1] + recvcounts[iproc - 1]; + + MPI_Allgatherv(mmIDs_mine, nmm_mine, MPI_LMP_TAGINT, mmIDs, recvcounts, displs, MPI_LMP_TAGINT, + world); + + memory->destroy(mmIDs_mine); + memory->destroy(recvcounts); + memory->destroy(displs); + + // sort mmIDs via merge sort + + int *order; + tagint *mmIDs_sort; + + memory->create(order, nmm, "mdi/qmmm:order"); + memory->create(mmIDs_sort, nmm, "mdi/qmmm:mmIDs_sort"); + + for (int i = 0; i < nmm; i++) { + mmIDs_sort[i] = mmIDs[i]; + order[i] = i; + } + + utils::merge_sort(order, nmm, (void *) mmIDs_sort, compare_IDs); + + int j; + for (int i = 0; i < nmm; i++) { + j = order[i]; + mmIDs_sort[i] = mmIDs[j]; + } + + memcpy(mmIDs, mmIDs_sort, nmm * sizeof(tagint)); + + memory->destroy(order); + memory->destroy(mmIDs_sort); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_qm2owned() +{ + // qm2owned[i] = index of local atom for each of nqm QM atoms + // IDs of QM atoms are stored in qmIDs + // index = -1 if this proc does not own the atom + + int nlocal = atom->nlocal; + int index; + + for (int i = 0; i < nqm; i++) { + index = atom->map(qmIDs[i]); + if (index >= nlocal) + qm2owned[i] = -1; + else + qm2owned[i] = index; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_mm2owned() +{ + // mm2owned[i] = index of local atom for each of nmm MM atoms + // IDs of MM atoms are stored in mmIDs + // index = -1 if this proc does not own the atom + + int nlocal = atom->nlocal; + int index; + + for (int i = 0; i < nmm; i++) { + index = atom->map(mmIDs[i]); + if (index >= nlocal) + mm2owned[i] = -1; + else + mm2owned[i] = index; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_box() +{ + qm_cell_displ[0] = domain->boxlo[0] * lmp2mdi_length; + qm_cell_displ[1] = domain->boxlo[1] * lmp2mdi_length; + qm_cell_displ[2] = domain->boxlo[2] * lmp2mdi_length; + + qm_cell[0] = domain->boxhi[0] - domain->boxlo[0]; + qm_cell[1] = 0.0; + qm_cell[2] = 0.0; + qm_cell[3] = domain->xy; + qm_cell[4] = domain->boxhi[1] - domain->boxlo[1]; + qm_cell[5] = 0.0; + qm_cell[6] = domain->xz; + qm_cell[7] = domain->yz; + qm_cell[8] = domain->boxhi[2] - domain->boxlo[2]; + + // convert cell units to bohr + + for (int icell = 0; icell < 9; icell++) qm_cell[icell] *= lmp2mdi_length; +} + +/* ---------------------------------------------------------------------- + fill xqm with QM atom coords + if convert, perform LAMMPS to MDI unit conversion + else no conver (used by POTENTIAL mode to subtract QM/QM Coulombics) +---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_xqm(int convert) +{ + for (int i = 0; i < nqm; i++) { + xqm_mine[i][0] = 0.0; + xqm_mine[i][1] = 0.0; + xqm_mine[i][2] = 0.0; + } + + double **x = atom->x; + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + xqm_mine[i][0] = x[ilocal][0]; + xqm_mine[i][1] = x[ilocal][1]; + xqm_mine[i][2] = x[ilocal][2]; + + domain->remap(xqm_mine[i]); + + if (convert) { + xqm_mine[i][0] *= lmp2mdi_length; + xqm_mine[i][1] *= lmp2mdi_length; + xqm_mine[i][2] *= lmp2mdi_length; + } + } + } + + MPI_Allreduce(&xqm_mine[0][0], &xqm[0][0], 3 * nqm, MPI_DOUBLE, MPI_SUM, world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_eqm() +{ + for (int i = 0; i < nqm; i++) eqm_mine[i] = 0; + + int *type = atom->type; + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) eqm_mine[i] = elements[type[ilocal]]; + } + + MPI_Allreduce(eqm_mine, eqm, nqm, MPI_INT, MPI_SUM, world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_tqm() +{ + for (int i = 0; i < nqm; i++) tqm_mine[i] = 0.0; + + int *type = atom->type; + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) tqm_mine[i] = type[ilocal]; + } + + MPI_Allreduce(tqm_mine, tqm, nqm, MPI_INT, MPI_SUM, world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_qqm() +{ + for (int i = 0; i < nqm; i++) qqm_mine[i] = 0.0; + + double *q = atom->q; + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) qqm_mine[i] = q[ilocal]; + } + + MPI_Allreduce(qqm_mine, qqm, nqm, MPI_DOUBLE, MPI_SUM, world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_xmm() +{ + for (int i = 0; i < nmm; i++) { + xmm_mine[i][0] = 0.0; + xmm_mine[i][1] = 0.0; + xmm_mine[i][2] = 0.0; + } + + double **x = atom->x; + int ilocal; + + for (int i = 0; i < nmm; i++) { + ilocal = mm2owned[i]; + if (ilocal >= 0) { + xmm_mine[i][0] = x[ilocal][0]; + xmm_mine[i][1] = x[ilocal][1]; + xmm_mine[i][2] = x[ilocal][2]; + + domain->remap(xmm_mine[i]); + + xmm_mine[i][0] *= lmp2mdi_length; + xmm_mine[i][1] *= lmp2mdi_length; + xmm_mine[i][2] *= lmp2mdi_length; + } + } + + MPI_Allreduce(&xmm_mine[0][0], &xmm[0][0], 3 * nmm, MPI_DOUBLE, MPI_SUM, world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_emm() +{ + for (int i = 0; i < nmm; i++) emm_mine[i] = 0; + + int *type = atom->type; + int ilocal; + + for (int i = 0; i < nmm; i++) { + ilocal = mm2owned[i]; + if (ilocal >= 0) emm_mine[i] = elements[type[ilocal]]; + } + + MPI_Allreduce(emm_mine, emm, nmm, MPI_INT, MPI_SUM, world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_tmm() +{ + for (int i = 0; i < nmm; i++) tmm_mine[i] = 0; + + int *type = atom->type; + int ilocal; + + for (int i = 0; i < nmm; i++) { + ilocal = mm2owned[i]; + if (ilocal >= 0) tmm_mine[i] = type[ilocal]; + } + + MPI_Allreduce(tmm_mine, tmm, nmm, MPI_INT, MPI_SUM, world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_qmm() +{ + for (int i = 0; i < nmm; i++) qmm_mine[i] = 0.0; + + double *q = atom->q; + int ilocal; + + for (int i = 0; i < nmm; i++) { + ilocal = mm2owned[i]; + if (ilocal >= 0) qmm_mine[i] = q[ilocal]; + } + + MPI_Allreduce(qmm_mine, qmm, nmm, MPI_DOUBLE, MPI_SUM, world); +} + +/* ---------------------------------------------------------------------- + send LAMMPS QM atom count to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_natoms_qm() +{ + int ierr; + + // if engine suppports >NATOMS, send it + // if not, require that engine be consistent with LAMMPS + + if (natoms_exists) { + ierr = MDI_Send_command(">NATOMS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >NATOMS command"); + ierr = MDI_Send(&nqm, 1, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >NATOMS data"); + + } else { + ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: Engine has wrong atom count and does not support >NATOMS command"); + } +} + +/* ---------------------------------------------------------------------- + send QM atom types to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_types_qm() +{ + int ierr = MDI_Send_command(">TYPES", mdicomm); + if (ierr) error->all(FLERR, "MDI: >TYPES command"); + ierr = MDI_Send(tqm, nqm, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >TYPES data"); +} + +/* ---------------------------------------------------------------------- + send QM elements to MDI engine = atomic numbers for each type +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_elements_qm() +{ + int ierr = MDI_Send_command(">ELEMENTS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >ELEMENTS command"); + ierr = MDI_Send(eqm, nqm, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >ELEMENTS data"); +} + +/* ---------------------------------------------------------------------- + send simulation box size and shape to MDI engine + only send CELL_DISPL if engine supports it +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_box() +{ + int ierr; + + // only send cell dimensions if fully periodic simulation + + if (domain->nonperiodic == 0) { + if (celldispl_exists) { + ierr = MDI_Send_command(">CELL_DISPL", mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command"); + ierr = MDI_Send(qm_cell_displ, 3, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL_DISPL data"); + } + + ierr = MDI_Send_command(">CELL", mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL command"); + ierr = MDI_Send(qm_cell, 9, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL data"); + + } else if (domain->xperiodic == 1 || domain->yperiodic == 1 || + domain->zperiodic == 1) { + error->all(FLERR,"MDI requires fully periodic or fully non-periodic system"); + } +} + +/* ---------------------------------------------------------------------- + send LAMMPS MM atom count to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_natoms_mm() +{ + int ierr = MDI_Send_command(">NLATTICE", mdicomm); + if (ierr) error->all(FLERR, "MDI: >NLATTICE command"); + ierr = MDI_Send(&nmm, 1, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >NLATTICE data"); +} + +/* ---------------------------------------------------------------------- + send MM atom types to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_types_mm() +{ + int ierr = MDI_Send_command(">LATTICE_TYPES", mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE_TYPES command"); + ierr = MDI_Send(tqm, nqm, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE_TYPES data"); +} + +/* ---------------------------------------------------------------------- + send MM elements to MDI engine = atomic numbers for each type +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_elements_mm() +{ + int ierr = MDI_Send_command(">LATTICE_ELEMENTS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE_ELEMENTS command"); + ierr = MDI_Send(emm, nmm, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE_ELEMENTS data"); +} + +/* ---------------------------------------------------------------------- + send MM charges to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_charges_mm() +{ + int ierr = MDI_Send_command(">LATTICE", mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE command"); + ierr = MDI_Send(qmm, nmm, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE data"); +} + +/* ---------------------------------------------------------------------- + request QM energy from MDI engine + set qm_energy = fix output for global QM energy +------------------------------------------------------------------------- */ + +void FixMDIQMMM::request_qm_energy() +{ + int ierr; + + // QM energy = all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: boltz; + mdi2lmp_energy = force->boltz / kelvin_to_hartree; + } else if (lmpunits == METAL) { + lmp2mdi_energy = ev_to_hartree; + mdi2lmp_energy = 1.0 / ev_to_hartree; + } + + // force units = energy/length + + mdi2lmp_force = 1.0; + lmp2mdi_force = 1.0; + + if (lmpunits == REAL) { + lmp2mdi_force = (kelvin_to_hartree / force->boltz) / angstrom_to_bohr; + mdi2lmp_force = 1.0 / lmp2mdi_force; + } else if (lmpunits == METAL) { + lmp2mdi_force = ev_to_hartree / angstrom_to_bohr; + mdi2lmp_force = angstrom_to_bohr / ev_to_hartree; + } + + // stress units = force/area = energy/volume + + mdi2lmp_pressure = 1.0; + lmp2mdi_pressure = 1.0; + + if (lmpunits == REAL) { + lmp2mdi_pressure = (kelvin_to_hartree / force->boltz) / + (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr); + mdi2lmp_pressure = 1.0 / lmp2mdi_pressure; + } else if (lmpunits == METAL) { + lmp2mdi_pressure = ev_to_hartree / (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr); + mdi2lmp_pressure = 1.0 / lmp2mdi_pressure; + } +} + +/* ---------------------------------------------------------------------- + comparison function invoked by merge_sort() + void pointer contains list of atom IDs +------------------------------------------------------------------------- */ + +int compare_IDs(const int i, const int j, void *ptr) +{ + tagint *ids = (int *) ptr; + if (ids[i] < ids[j]) return -1; + if (ids[i] > ids[j]) return 1; + return 0; +} diff --git a/src/MDI/fix_mdi_qmmm.h b/src/MDI/fix_mdi_qmmm.h new file mode 100644 index 0000000000..ad76714859 --- /dev/null +++ b/src/MDI/fix_mdi_qmmm.h @@ -0,0 +1,167 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(mdi/qmmm,FixMDIQMMM); +// clang-format on +#else + +#ifndef LMP_FIX_MDI_QMMM_H +#define LMP_FIX_MDI_QMMM_H + +#include "fix.h" +#include + +namespace LAMMPS_NS { + +class FixMDIQMMM : public Fix { + public: + FixMDIQMMM(class LAMMPS *, int, char **); + virtual ~FixMDIQMMM(); + int setmask() override; + + void init() override; + void setup(int) override; + void setup_post_neighbor() override; + void setup_pre_force(int) override; + void post_neighbor() override; + void pre_force(int) override; + void post_force(int) override; + void min_setup(int) override; + void min_post_neighbor() override; + void min_pre_force(int) override; + void min_post_force(int) override; + + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; + + double compute_scalar() override; + double compute_vector(int) override; + double memory_usage() override; + + private: + int nprocs; + int virialflag, connectflag; + int plugin; + int maxlocal; + int sumflag; + int *elements; + int mode; // QMMM method = DIRECT or POTENTIAL + + double qm_cell[9], qm_cell_displ[3]; + + double qm_energy; + double qm_virial[9], qm_virial_symmetric[6]; + + MDI_Comm mdicomm; + int natoms_exists, celldispl_exists, elements_exists, types_exists; + int stress_exists, pe_exists, keelec_exists; + + int nmax; + + class Pair *pair_coul; // ptr to instance of pair coul variant + + // QM atom data structs + + int nqm; // # of QM atoms + int nqm_last, max_nqm; + + tagint *qmIDs; // IDs of QM atoms in ascending order + int *qm2owned; // index of local atom for each QM atom + // index = -1 if this proc does not own + + int *eqm, *eqm_mine; + int *tqm, *tqm_mine; + double **xqm, **xqm_mine; + double *qqm, *qqm_mine; + double *qpotential, *qpotential_mine; + double **fqm; + + double *ecoul; // peratom Coulombic energy from LAMMPS + int ncoulmax; // length of ecoul + + // MM atom data structs + + int nmm; // # of MM atoms + int nmm_last, max_nmm; + + tagint *mmIDs; // IDs of MM atoms in ascending order + int *mm2owned; // index of local atom for each MM atom + // index = -1 if this proc does not own + + int *emm, *emm_mine; + int *tmm, *tmm_mine; + double **xmm, **xmm_mine; + double *qmm, *qmm_mine; + double **fmm; + + // unit conversion factors + + int lmpunits; // REAL, METAL, or NATIVE + + double lmp2mdi_length, mdi2lmp_length; + double lmp2mdi_energy, mdi2lmp_energy; + double lmp2mdi_force, mdi2lmp_force; + double lmp2mdi_pressure, mdi2lmp_pressure; + + // methods + + void post_force_direct(int); + void post_force_potential(int); + + void reallocate_qm(); + void reallocate_mm(); + + int set_nqm(); + int set_nmm(); + + void create_qm_list(); + void create_mm_list(); + + void set_qm2owned(); + void set_mm2owned(); + + void set_box(); + + void set_xqm(int); + void set_eqm(); + void set_tqm(); + void set_qqm(); + + void set_xmm(); + void set_emm(); + void set_tmm(); + void set_qmm(); + + void send_natoms_qm(); + void send_types_qm(); + void send_elements_qm(); + + void send_box(); + void send_natoms_mm(); + void send_types_mm(); + void send_elements_mm(); + void send_charges_mm(); + + void request_qm_energy(); + + void unit_conversions(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp index 93394e739a..42a3e7194b 100644 --- a/src/MDI/mdi_engine.cpp +++ b/src/MDI/mdi_engine.cpp @@ -54,7 +54,7 @@ enum { DEFAULT, MD, OPT }; // top-level MDI engine modes enum { TYPE, CHARGE, MASS, COORD, VELOCITY, FORCE, ADDFORCE }; -#define MAXELEMENT 103 // used elsewhere in MDI package +#define MAXELEMENT 118 /* ---------------------------------------------------------------------- trigger LAMMPS to start acting as an MDI engine @@ -81,14 +81,32 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp) int iarg = 0; while (iarg < narg) { if (strcmp(arg[iarg], "elements") == 0) { + const char *symbols[] = { + "H" , "He", "Li", "Be", "B" , "C" , "N" , "O" , "F" , "Ne", + "Na", "Mg", "Al", "Si", "P" , "S" , "Cl", "Ar", "K" , "Ca", + "Sc", "Ti", "V" , "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", + "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y" , "Zr", + "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", + "Sb", "Te", "I" , "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", + "Lu", "Hf", "Ta", "W" , "Re", "Os", "Ir", "Pt", "Au", "Hg", + "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", + "Pa", "U" , "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", + "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", + "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og", + }; + int ntypes = atom->ntypes; delete[] elements; elements = new int[ntypes + 1]; if (iarg + ntypes + 1 > narg) error->all(FLERR, "Illegal mdi engine command"); for (int i = 1; i <= ntypes; i++) { - elements[i] = utils::inumeric(FLERR, arg[iarg + i], false, lmp); - if (elements[i] < 0 || elements[i] > MAXELEMENT) - error->all(FLERR, "Illegal mdi engine command"); + int anum; + for (anum = 0; anum < MAXELEMENT; anum++) + if (strcmp(arg[iarg + i],symbols[anum]) == 0) break; + if (anum == MAXELEMENT) + error->all(FLERR,"Invalid chemical element in mdi engine command"); + elements[i] = anum + 1; } iarg += ntypes + 1; } else @@ -412,6 +430,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm) if (!actionflag && strcmp(node_engine, "@DEFAULT") == 0) evaluate(); send_pe(); + } else if (strcmp(command, "FORCES"); @@ -621,6 +644,7 @@ void MDIEngine::mdi_commands() MDI_Register_command("@ENDSTEP", "ntypes; int itype; @@ -1507,6 +1531,21 @@ void MDIEngine::send_pe() if (ierr) error->all(FLERR, "MDI: all(FLERR, "MDI: narg) error->all(FLERR, "Illegal mdi plugin command"); infile_arg = arg[iarg + 1]; + iarg += 2; } else if (strcmp(arg[iarg], "extra") == 0) { if (iarg + 2 > narg) error->all(FLERR, "Illegal mdi plugin command"); extra_arg = arg[iarg + 1]; + + // do variable substitution in multiple word extra_arg + + int ncopy = strlen(extra_arg) + 1; + char *copy = utils::strdup(extra_arg); + char *work = new char[ncopy]; + int nwork = ncopy; + input->substitute(copy,work,ncopy,nwork,0); + delete[] work; + extra_arg = copy; + iarg += 2; } else if (strcmp(arg[iarg], "command") == 0) { if (iarg + 2 > narg) error->all(FLERR, "Illegal mdi plugin command"); - lammps_command = utils::strdup(arg[iarg + 1]); + lammps_command = arg[iarg + 1]; + + // do variable substitution in multiple word lammps_command + + int ncopy = strlen(lammps_command) + 1; + char *copy = utils::strdup(lammps_command); + char *work = new char[ncopy]; + int nwork = ncopy; + input->substitute(copy,work,ncopy,nwork,0); + delete[] work; + lammps_command = copy; + iarg += 2; } else error->all(FLERR, "Illegal mdi plugin command"); @@ -102,6 +125,8 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp) MDI_Launch_plugin(plugin_name, plugin_args, &world, plugin_wrapper, (void *) this); delete[] plugin_args; + delete[] extra_arg; + delete[] lammps_command; } /* ---------------------------------------------------------------------- @@ -120,7 +145,6 @@ int MDIPlugin::plugin_wrapper(void * /*pmpicomm*/, MDI_Comm mdicomm, void *vptr) // that operation will issue MDI commands to the plugin engine lammps->input->one(lammps_command); - delete[] lammps_command; // send MDI exit to plugin, which unloads the plugin diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp index 464d4ba8bc..521c8c5f60 100644 --- a/src/MESONT/pair_mesocnt.cpp +++ b/src/MESONT/pair_mesocnt.cpp @@ -481,7 +481,7 @@ void PairMesoCNT::compute(int eflag, int vflag) geometry(r1, r2, p1, p2, nullptr, p, m, param, basis); if (param[0] > cutoff) continue; - if (!(param[2] < 0 && param[3] > 0)) { + if (param[2] >= 0 || param[3] <= 0) { double salpha = sin(param[1]); double sxi1 = salpha * param[2]; double sxi2 = salpha * param[3]; @@ -503,7 +503,7 @@ void PairMesoCNT::compute(int eflag, int vflag) geometry(r1, r2, p2, p1, qe, p, m, param, basis); if (param[0] > cutoff) continue; - if (!(param[2] < 0 && param[3] > 0)) { + if (param[2] >= 0 || param[3] <= 0) { double hsq = param[0] * param[0]; double calpha = cos(param[1]); double etamin = calpha * param[2]; diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp index 10ce8b8344..be3715be25 100644 --- a/src/MESONT/pair_mesocnt_viscous.cpp +++ b/src/MESONT/pair_mesocnt_viscous.cpp @@ -485,7 +485,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag) geometry(r1, r2, p1, p2, nullptr, p, m, param, basis); if (param[0] > cutoff) continue; - if (!(param[2] < 0 && param[3] > 0)) { + if (param[2] >= 0 || param[3] <= 0) { double salpha = sin(param[1]); double sxi1 = salpha * param[2]; double sxi2 = salpha * param[3]; @@ -508,7 +508,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag) geometry(r1, r2, p2, p1, qe, p, m, param, basis); if (param[0] > cutoff) continue; - if (!(param[2] < 0 && param[3] > 0)) { + if (param[2] >= 0 || param[3] <= 0) { double hsq = param[0] * param[0]; double calpha = cos(param[1]); double etamin = calpha * param[2]; diff --git a/src/MISC/fix_imd.cpp b/src/MISC/fix_imd.cpp index 00a64d1614..41ce97ee65 100644 --- a/src/MISC/fix_imd.cpp +++ b/src/MISC/fix_imd.cpp @@ -1198,11 +1198,13 @@ void * imdsock_create() { int imdsock_bind(void * v, int port) { auto s = (imdsocket *) v; - memset(&(s->addr), 0, sizeof(s->addr)); - s->addr.sin_family = PF_INET; - s->addr.sin_port = htons(port); + auto *addr = &(s->addr); + s->addrlen = sizeof(s->addr); + memset(addr, 0, s->addrlen); + addr->sin_family = PF_INET; + addr->sin_port = htons(port); - return bind(s->sd, (struct sockaddr *) &s->addr, sizeof(s->addr)); + return bind(s->sd, (struct sockaddr *) addr, s->addrlen); } int imdsock_listen(void * v) { @@ -1227,7 +1229,7 @@ void *imdsock_accept(void * v) { int len; #endif - len = sizeof(s->addr); + len = s->addrlen; rc = accept(s->sd, (struct sockaddr *) &s->addr, ( _SOCKLEN_TYPE * ) &len); if (rc >= 0) { new_s = (imdsocket *) malloc(sizeof(imdsocket)); diff --git a/src/MISC/pair_tracker.cpp b/src/MISC/pair_tracker.cpp index 887ae10f21..72463d84e9 100644 --- a/src/MISC/pair_tracker.cpp +++ b/src/MISC/pair_tracker.cpp @@ -514,7 +514,7 @@ double PairTracker::single(int /*i*/, int /*j*/, int /*itype*/, int /*jtype*/, d only needed if any history entries i-j are not just negative of j-i entries ------------------------------------------------------------------------- */ -void PairTracker::transfer_history(double *source, double *target, int itype, int jtype) +void PairTracker::transfer_history(double *source, double *target, int /*itype*/, int /*jtype*/) { for (int i = 0; i < size_history; i++) target[i] = source[i]; } diff --git a/src/Makefile b/src/Makefile index 30032250c9..47ab973b3f 100644 --- a/src/Makefile +++ b/src/Makefile @@ -87,7 +87,6 @@ PACKAGE = \ kokkos \ kspace \ latboltz \ - latte \ lepton \ machdyn \ manifold \ @@ -213,7 +212,6 @@ PACKLIB = \ gpu \ kim \ kokkos \ - latte \ lepton \ mpiio \ mscg \ @@ -249,7 +247,6 @@ PACKEXT = \ adios \ h5md \ kim \ - latte \ machdyn \ ml-hdnnp \ ml-pace \ @@ -468,7 +465,7 @@ mpi-stubs: sinclude ../lib/python/Makefile.lammps install-python: @rm -rf ../python/build - @$(PYTHON) ../python/install.py -p ../python/lammps -l ../src/liblammps.so -w $(PWD) + @$(PYTHON) ../python/install.py -p ../python/lammps -l ../src/liblammps.so -w $(PWD) -v $(PWD)/version.h # Create a tarball of src dir and packages diff --git a/src/OPENMP/fix_neigh_history_omp.cpp b/src/OPENMP/fix_neigh_history_omp.cpp index 90f0b6dced..224bfc6bdc 100644 --- a/src/OPENMP/fix_neigh_history_omp.cpp +++ b/src/OPENMP/fix_neigh_history_omp.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -32,15 +31,11 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum{DEFAULT,NPARTNER,PERPARTNER}; // also set in fix neigh/history - - -FixNeighHistoryOMP::FixNeighHistoryOMP(class LAMMPS *lmp,int narg,char **argv) - : FixNeighHistory(lmp,narg,argv) { - +FixNeighHistoryOMP::FixNeighHistoryOMP(class LAMMPS *lmp, int narg, char **argv) : + FixNeighHistory(lmp, narg, argv) +{ } - /* ---------------------------------------------------------------------- copy partner info from neighbor data structs (NDS) to atom arrays should be called whenever NDS store current history info @@ -87,10 +82,10 @@ void FixNeighHistoryOMP::pre_exchange_onesided() const int tid = 0; #endif - int i,j,ii,jj,m,n,inum,jnum; - int *ilist,*jlist,*numneigh,**firstneigh; + int i, j, ii, jj, m, n, inum, jnum; + int *ilist, *jlist, *numneigh, **firstneigh; int *allflags; - double *allvalues,*onevalues; + double *allvalues, *onevalues; // NOTE: all operations until very end are with: // nlocal_neigh <= current nlocal @@ -99,15 +94,15 @@ void FixNeighHistoryOMP::pre_exchange_onesided() // clear per-thread paged data structures - MyPage &ipg = ipage_atom[tid]; - MyPage &dpg = dpage_atom[tid]; + MyPage &ipg = ipage_atom[tid]; + MyPage &dpg = dpage_atom[tid]; ipg.reset(); dpg.reset(); // each thread works on a fixed chunk of local and ghost atoms. - const int ldelta = 1 + nlocal_neigh/nthreads; - const int lfrom = tid*ldelta; - const int lmax = lfrom +ldelta; + const int ldelta = 1 + nlocal_neigh / nthreads; + const int lfrom = tid * ldelta; + const int lmax = lfrom + ldelta; const int lto = (lmax > nlocal_neigh) ? nlocal_neigh : lmax; // 1st loop over neighbor list, I = sphere, J = tri @@ -140,9 +135,9 @@ void FixNeighHistoryOMP::pre_exchange_onesided() if ((i >= lfrom) && (i < lto)) { n = npartner[i]; partner[i] = ipg.get(n); - valuepartner[i] = dpg.get(dnum*n); + valuepartner[i] = dpg.get(dnum * n); if (partner[i] == nullptr || valuepartner[i] == nullptr) - error->one(FLERR,"Neighbor history overflow, boost neigh_modify one"); + error->one(FLERR, "Neighbor history overflow, boost neigh_modify one"); } } @@ -161,14 +156,14 @@ void FixNeighHistoryOMP::pre_exchange_onesided() for (jj = 0; jj < jnum; jj++) { if (allflags[jj]) { - onevalues = &allvalues[dnum*jj]; + onevalues = &allvalues[dnum * jj]; j = jlist[jj]; j &= NEIGHMASK; if ((i >= lfrom) && (i < lto)) { m = npartner[i]++; partner[i][m] = tag[j]; - memcpy(&valuepartner[i][dnum*m],onevalues,dnumbytes); + memcpy(&valuepartner[i][dnum * m], onevalues, dnumbytes); } } } @@ -178,15 +173,14 @@ void FixNeighHistoryOMP::pre_exchange_onesided() // maxexchange = max # of values for any Comm::exchange() atom maxpartner = m = 0; - for (i = lfrom; i < lto; i++) - m = MAX(m,npartner[i]); + for (i = lfrom; i < lto; i++) m = MAX(m, npartner[i]); #if defined(_OPENMP) #pragma omp critical #endif { - maxpartner = MAX(m,maxpartner); - maxexchange = (dnum+1)*maxpartner+1; + maxpartner = MAX(m, maxpartner); + maxexchange = (dnum + 1) * maxpartner + 1; } } @@ -213,13 +207,13 @@ void FixNeighHistoryOMP::pre_exchange_newton() const int tid = 0; #endif - int i,j,ii,jj,m,n,inum,jnum; - int *ilist,*jlist,*numneigh,**firstneigh; + int i, j, ii, jj, m, n, inum, jnum; + int *ilist, *jlist, *numneigh, **firstneigh; int *allflags; - double *allvalues,*onevalues,*jvalues; + double *allvalues, *onevalues, *jvalues; - MyPage &ipg = ipage_atom[tid]; - MyPage &dpg = dpage_atom[tid]; + MyPage &ipg = ipage_atom[tid]; + MyPage &dpg = dpage_atom[tid]; ipg.reset(); dpg.reset(); @@ -235,9 +229,9 @@ void FixNeighHistoryOMP::pre_exchange_newton() firstneigh = list->firstneigh; // each thread works on a fixed chunk of local and ghost atoms. - const int ldelta = 1 + nlocal_neigh/nthreads; - const int lfrom = tid*ldelta; - const int lmax = lfrom +ldelta; + const int ldelta = 1 + nlocal_neigh / nthreads; + const int lfrom = tid * ldelta; + const int lmax = lfrom + ldelta; const int lto = (lmax > nlocal_neigh) ? nlocal_neigh : lmax; for (ii = 0; ii < inum; ii++) { @@ -248,19 +242,19 @@ void FixNeighHistoryOMP::pre_exchange_newton() for (jj = 0; jj < jnum; jj++) { if (allflags[jj]) { - if ((i >= lfrom) && (i < lto)) - npartner[i]++; + if ((i >= lfrom) && (i < lto)) npartner[i]++; j = jlist[jj]; j &= NEIGHMASK; - if ((j >= lfrom) && (j < lto)) - npartner[j]++; + if ((j >= lfrom) && (j < lto)) npartner[j]++; } } } #if defined(_OPENMP) #pragma omp barrier - {;} + { + ; + } // perform reverse comm to augment owned npartner counts with ghost counts @@ -268,7 +262,7 @@ void FixNeighHistoryOMP::pre_exchange_newton() #endif { commflag = NPARTNER; - comm->reverse_comm(this,0); + comm->reverse_comm(this, 0); } // get page chunks to store atom IDs and shear history for my atoms @@ -278,9 +272,9 @@ void FixNeighHistoryOMP::pre_exchange_newton() if ((i >= lfrom) && (i < lto)) { n = npartner[i]; partner[i] = ipg.get(n); - valuepartner[i] = dpg.get(dnum*n); + valuepartner[i] = dpg.get(dnum * n); if (partner[i] == nullptr || valuepartner[i] == nullptr) - error->one(FLERR,"Neighbor history overflow, boost neigh_modify one"); + error->one(FLERR, "Neighbor history overflow, boost neigh_modify one"); } } @@ -291,9 +285,9 @@ void FixNeighHistoryOMP::pre_exchange_newton() for (i = nlocal_neigh; i < nall_neigh; i++) { n = npartner[i]; partner[i] = ipg.get(n); - valuepartner[i] = dpg.get(dnum*n); + valuepartner[i] = dpg.get(dnum * n); if (partner[i] == nullptr || valuepartner[i] == nullptr) { - error->one(FLERR,"Neighbor history overflow, boost neigh_modify one"); + error->one(FLERR, "Neighbor history overflow, boost neigh_modify one"); } } } @@ -313,20 +307,20 @@ void FixNeighHistoryOMP::pre_exchange_newton() for (jj = 0; jj < jnum; jj++) { if (allflags[jj]) { - onevalues = &allvalues[dnum*jj]; + onevalues = &allvalues[dnum * jj]; j = jlist[jj]; j &= NEIGHMASK; if ((i >= lfrom) && (i < lto)) { m = npartner[i]++; partner[i][m] = tag[j]; - memcpy(&valuepartner[i][dnum*m],onevalues,dnumbytes); + memcpy(&valuepartner[i][dnum * m], onevalues, dnumbytes); } if ((j >= lfrom) && (j < lto)) { m = npartner[j]++; partner[j][m] = tag[i]; - jvalues = &valuepartner[j][dnum*m]; + jvalues = &valuepartner[j][dnum * m]; for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n]; } } @@ -334,7 +328,9 @@ void FixNeighHistoryOMP::pre_exchange_newton() } #if defined(_OPENMP) #pragma omp barrier - {;} + { + ; + } #pragma omp master #endif @@ -351,15 +347,14 @@ void FixNeighHistoryOMP::pre_exchange_newton() // set maxpartner = max # of partners of any owned atom // maxexchange = max # of values for any Comm::exchange() atom m = 0; - for (i = lfrom; i < lto; i++) - m = MAX(m,npartner[i]); + for (i = lfrom; i < lto; i++) m = MAX(m, npartner[i]); #if defined(_OPENMP) #pragma omp critical #endif { - maxpartner = MAX(m,maxpartner); - maxexchange = (dnum+1)*maxpartner+1; + maxpartner = MAX(m, maxpartner); + maxexchange = (dnum + 1) * maxpartner + 1; } } @@ -387,13 +382,13 @@ void FixNeighHistoryOMP::pre_exchange_no_newton() const int tid = 0; #endif - int i,j,ii,jj,m,n,inum,jnum; - int *ilist,*jlist,*numneigh,**firstneigh; + int i, j, ii, jj, m, n, inum, jnum; + int *ilist, *jlist, *numneigh, **firstneigh; int *allflags; - double *allvalues,*onevalues,*jvalues; + double *allvalues, *onevalues, *jvalues; - MyPage &ipg = ipage_atom[tid]; - MyPage &dpg = dpage_atom[tid]; + MyPage &ipg = ipage_atom[tid]; + MyPage &dpg = dpage_atom[tid]; ipg.reset(); dpg.reset(); @@ -409,9 +404,9 @@ void FixNeighHistoryOMP::pre_exchange_no_newton() firstneigh = list->firstneigh; // each thread works on a fixed chunk of local and ghost atoms. - const int ldelta = 1 + nlocal_neigh/nthreads; - const int lfrom = tid*ldelta; - const int lmax = lfrom +ldelta; + const int ldelta = 1 + nlocal_neigh / nthreads; + const int lfrom = tid * ldelta; + const int lmax = lfrom + ldelta; const int lto = (lmax > nlocal_neigh) ? nlocal_neigh : lmax; // zero npartners for all current atoms and @@ -419,7 +414,6 @@ void FixNeighHistoryOMP::pre_exchange_no_newton() for (i = lfrom; i < lto; i++) npartner[i] = 0; - for (ii = 0; ii < inum; ii++) { i = ilist[ii]; jlist = firstneigh[i]; @@ -428,13 +422,11 @@ void FixNeighHistoryOMP::pre_exchange_no_newton() for (jj = 0; jj < jnum; jj++) { if (allflags[jj]) { - if ((i >= lfrom) && (i < lto)) - npartner[i]++; + if ((i >= lfrom) && (i < lto)) npartner[i]++; j = jlist[jj]; j &= NEIGHMASK; - if ((j >= lfrom) && (j < lto)) - npartner[j]++; + if ((j >= lfrom) && (j < lto)) npartner[j]++; } } } @@ -446,9 +438,9 @@ void FixNeighHistoryOMP::pre_exchange_no_newton() if ((i >= lfrom) && (i < lto)) { n = npartner[i]; partner[i] = ipg.get(n); - valuepartner[i] = dpg.get(dnum*n); + valuepartner[i] = dpg.get(dnum * n); if (partner[i] == nullptr || valuepartner[i] == nullptr) - error->one(FLERR,"Neighbor history overflow, boost neigh_modify one"); + error->one(FLERR, "Neighbor history overflow, boost neigh_modify one"); } } @@ -467,20 +459,20 @@ void FixNeighHistoryOMP::pre_exchange_no_newton() for (jj = 0; jj < jnum; jj++) { if (allflags[jj]) { - onevalues = &allvalues[dnum*jj]; + onevalues = &allvalues[dnum * jj]; j = jlist[jj]; j &= NEIGHMASK; if ((i >= lfrom) && (i < lto)) { m = npartner[i]++; partner[i][m] = tag[j]; - memcpy(&valuepartner[i][dnum*m],onevalues,dnumbytes); + memcpy(&valuepartner[i][dnum * m], onevalues, dnumbytes); } if ((j >= lfrom) && (j < lto)) { m = npartner[j]++; partner[j][m] = tag[i]; - jvalues = &valuepartner[j][dnum*m]; + jvalues = &valuepartner[j][dnum * m]; for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n]; } } @@ -491,15 +483,14 @@ void FixNeighHistoryOMP::pre_exchange_no_newton() // maxexchange = max # of values for any Comm::exchange() atom m = 0; - for (i = lfrom; i < lto; i++) - m = MAX(m,npartner[i]); + for (i = lfrom; i < lto; i++) m = MAX(m, npartner[i]); #if defined(_OPENMP) #pragma omp critical #endif { - maxpartner = MAX(m,maxpartner); - maxexchange = (dnum+1)*maxpartner+1; + maxpartner = MAX(m, maxpartner); + maxexchange = (dnum + 1) * maxpartner + 1; } } } @@ -521,13 +512,11 @@ void FixNeighHistoryOMP::post_neighbor() memory->sfree(firstflag); memory->sfree(firstvalue); maxatom = nall; - firstflag = (int **) - memory->smalloc(maxatom*sizeof(int *),"neighbor_history:firstflag"); - firstvalue = (double **) - memory->smalloc(maxatom*sizeof(double *),"neighbor_history:firstvalue"); + firstflag = (int **) memory->smalloc(maxatom * sizeof(int *), "neighbor_history:firstflag"); + firstvalue = + (double **) memory->smalloc(maxatom * sizeof(double *), "neighbor_history:firstvalue"); } - #if defined(_OPENMP) #pragma omp parallel LMP_DEFAULT_NONE #endif @@ -539,14 +528,14 @@ void FixNeighHistoryOMP::post_neighbor() const int tid = 0; #endif - int i,j,ii,jj,m,nn,np,inum,jnum,rflag; + int i, j, ii, jj, m, nn, np, inum, jnum, rflag; tagint jtag; - int *ilist,*jlist,*numneigh,**firstneigh; + int *ilist, *jlist, *numneigh, **firstneigh; int *allflags; double *allvalues; - MyPage &ipg = ipage_neigh[tid]; - MyPage &dpg = dpage_neigh[tid]; + MyPage &ipg = ipage_neigh[tid]; + MyPage &dpg = dpage_neigh[tid]; ipg.reset(); dpg.reset(); @@ -562,9 +551,9 @@ void FixNeighHistoryOMP::post_neighbor() firstneigh = list->firstneigh; // each thread works on a fixed chunk of local and ghost atoms. - const int ldelta = 1 + inum/nthreads; - const int lfrom = tid*ldelta; - const int lmax = lfrom +ldelta; + const int ldelta = 1 + inum / nthreads; + const int lfrom = tid * ldelta; + const int lmax = lfrom + ldelta; const int lto = (lmax > inum) ? inum : lmax; for (ii = lfrom; ii < lto; ii++) { @@ -572,7 +561,7 @@ void FixNeighHistoryOMP::post_neighbor() jlist = firstneigh[i]; jnum = numneigh[i]; firstflag[i] = allflags = ipg.get(jnum); - firstvalue[i] = allvalues = dpg.get(jnum*dnum); + firstvalue[i] = allvalues = dpg.get(jnum * dnum); np = npartner[i]; nn = 0; @@ -592,14 +581,14 @@ void FixNeighHistoryOMP::post_neighbor() if (partner[i][m] == jtag) break; if (m < np) { allflags[jj] = 1; - memcpy(&allvalues[nn],&valuepartner[i][dnum*m],dnumbytes); + memcpy(&allvalues[nn], &valuepartner[i][dnum * m], dnumbytes); } else { allflags[jj] = 0; - memcpy(&allvalues[nn],zeroes,dnumbytes); + memcpy(&allvalues[nn], zeroes, dnumbytes); } } else { allflags[jj] = 0; - memcpy(&allvalues[nn],zeroes,dnumbytes); + memcpy(&allvalues[nn], zeroes, dnumbytes); } nn += dnum; } diff --git a/src/OPENMP/pair_airebo_morse_omp.cpp b/src/OPENMP/pair_airebo_morse_omp.cpp index 03468a629f..a72f78d72a 100644 --- a/src/OPENMP/pair_airebo_morse_omp.cpp +++ b/src/OPENMP/pair_airebo_morse_omp.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -18,7 +17,8 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairAIREBOMorseOMP::PairAIREBOMorseOMP(LAMMPS *lmp) : PairAIREBOOMP(lmp) { +PairAIREBOMorseOMP::PairAIREBOMorseOMP(LAMMPS *lmp) : PairAIREBOOMP(lmp) +{ variant = AIREBO_M; } @@ -28,7 +28,7 @@ PairAIREBOMorseOMP::PairAIREBOMorseOMP(LAMMPS *lmp) : PairAIREBOOMP(lmp) { void PairAIREBOMorseOMP::settings(int narg, char **arg) { - PairAIREBOOMP::settings(narg,arg); + PairAIREBOOMP::settings(narg, arg); morseflag = 1; } diff --git a/src/OPENMP/pair_airebo_omp.cpp b/src/OPENMP/pair_airebo_omp.cpp index f5cd8ffd9d..0872678518 100644 --- a/src/OPENMP/pair_airebo_omp.cpp +++ b/src/OPENMP/pair_airebo_omp.cpp @@ -1546,7 +1546,7 @@ double PairAIREBOOMP::bondorder_thr(int i, int j, double rij[3], double rijmag, atoml = REBO_neighs_j[l]; atom4 = atoml; ltype = map[type[atoml]]; - if (!(atoml == atomi || atoml == atomk)) { + if (atoml != atomi && atoml != atomk) { r34[0] = x[atom3][0]-x[atom4][0]; r34[1] = x[atom3][1]-x[atom4][1]; r34[2] = x[atom3][2]-x[atom4][2]; @@ -2048,7 +2048,7 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double /* rij_mod */[3], dou atoml = REBO_neighs_j[l]; atom4 = atoml; ltype = map[type[atoml]]; - if (!(atoml == atomi || atoml == atomk)) { + if (atoml != atomi && atoml != atomk) { r34[0] = x[atom3][0]-x[atom4][0]; r34[1] = x[atom3][1]-x[atom4][1]; r34[2] = x[atom3][2]-x[atom4][2]; @@ -2496,7 +2496,7 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double /* rij_mod */[3], dou atoml = REBO_neighs_j[l]; atom4 = atoml; ltype = map[type[atoml]]; - if (!(atoml == atomi || atoml == atomk)) { + if (atoml != atomi && atoml != atomk) { r34[0] = x[atom3][0]-x[atom4][0]; r34[1] = x[atom3][1]-x[atom4][1]; r34[2] = x[atom3][2]-x[atom4][2]; diff --git a/src/OPENMP/pair_eam_alloy_omp.cpp b/src/OPENMP/pair_eam_alloy_omp.cpp index 854d5d09e6..e78fafb193 100644 --- a/src/OPENMP/pair_eam_alloy_omp.cpp +++ b/src/OPENMP/pair_eam_alloy_omp.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -42,24 +41,19 @@ PairEAMAlloyOMP::PairEAMAlloyOMP(LAMMPS *lmp) : PairEAMOMP(lmp) void PairEAMAlloyOMP::coeff(int narg, char **arg) { - int i,j; + int i, j; if (!allocated) allocate(); if (narg != 3 + atom->ntypes) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // ensure I,J args are * * - - if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) - error->all(FLERR,"Incorrect args for pair coefficients"); + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); // read EAM setfl file if (setfl) { - for (i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i]; - delete [] setfl->elements; - delete [] setfl->mass; + for (i = 0; i < setfl->nelements; i++) delete[] setfl->elements[i]; + delete[] setfl->elements; + delete[] setfl->mass; memory->destroy(setfl->frho); memory->destroy(setfl->rhor); memory->destroy(setfl->z2r); @@ -72,22 +66,23 @@ void PairEAMAlloyOMP::coeff(int narg, char **arg) // map[i] = which element the Ith atom type is, -1 if "NULL" for (i = 3; i < narg; i++) { - if (strcmp(arg[i],"NULL") == 0) { - map[i-2] = -1; + if (strcmp(arg[i], "NULL") == 0) { + map[i - 2] = -1; continue; } for (j = 0; j < setfl->nelements; j++) - if (strcmp(arg[i],setfl->elements[j]) == 0) break; - if (j < setfl->nelements) map[i-2] = j; - else error->all(FLERR,"No matching element in EAM potential file"); + if (strcmp(arg[i], setfl->elements[j]) == 0) break; + if (j < setfl->nelements) + map[i - 2] = j; + else + error->all(FLERR, "No matching element in EAM potential file"); } // clear setflag since coeff() called once with I,J = * * int n = atom->ntypes; for (i = 1; i <= n; i++) - for (j = i; j <= n; j++) - setflag[i][j] = 0; + for (j = i; j <= n; j++) setflag[i][j] = 0; // set setflag i,j for type pairs where both are mapped to elements // set mass of atom type if i = j @@ -97,14 +92,14 @@ void PairEAMAlloyOMP::coeff(int narg, char **arg) for (j = i; j <= n; j++) { if (map[i] >= 0 && map[j] >= 0) { setflag[i][j] = 1; - if (i == j) atom->set_mass(FLERR,i,setfl->mass[map[i]]); + if (i == j) atom->set_mass(FLERR, i, setfl->mass[map[i]]); count++; } scale[i][j] = 1.0; } } - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } /* ---------------------------------------------------------------------- @@ -117,14 +112,12 @@ void PairEAMAlloyOMP::read_file(char *filename) // read potential file if (comm->me == 0) { - PotentialFileReader reader(PairEAM::lmp, filename, - "eam/alloy", unit_convert_flag); + PotentialFileReader reader(PairEAM::lmp, filename, "eam/alloy", unit_convert_flag); // transparently convert units for supported conversions int unit_convert = reader.get_unit_convert(); - double conversion_factor = utils::get_conversion_factor(utils::ENERGY, - unit_convert); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, unit_convert); try { reader.skip_line(); reader.skip_line(); @@ -134,22 +127,22 @@ void PairEAMAlloyOMP::read_file(char *filename) ValueTokenizer values = reader.next_values(1); file->nelements = values.next_int(); - if ((int)values.count() != file->nelements + 1) - error->one(FLERR,"Incorrect element names in EAM potential file"); + if ((int) values.count() != file->nelements + 1) + error->one(FLERR, "Incorrect element names in EAM potential file"); - file->elements = new char*[file->nelements]; + file->elements = new char *[file->nelements]; for (int i = 0; i < file->nelements; i++) file->elements[i] = utils::strdup(values.next_string()); values = reader.next_values(5); file->nrho = values.next_int(); file->drho = values.next_double(); - file->nr = values.next_int(); - file->dr = values.next_double(); - file->cut = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) - error->one(FLERR,"Invalid EAM potential file"); + error->one(FLERR, "Invalid EAM potential file"); memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); @@ -158,14 +151,13 @@ void PairEAMAlloyOMP::read_file(char *filename) for (int i = 0; i < file->nelements; i++) { values = reader.next_values(2); - values.next_int(); // ignore + values.next_int(); // ignore file->mass[i] = values.next_double(); reader.next_dvector(&file->frho[i][1], file->nrho); reader.next_dvector(&file->rhor[i][1], file->nr); if (unit_convert) { - for (int j = 1; j < file->nrho; ++j) - file->frho[i][j] *= conversion_factor; + for (int j = 1; j < file->nrho; ++j) file->frho[i][j] *= conversion_factor; } } @@ -173,8 +165,7 @@ void PairEAMAlloyOMP::read_file(char *filename) for (int j = 0; j <= i; j++) { reader.next_dvector(&file->z2r[i][j][1], file->nr); if (unit_convert) { - for (int k = 1; k < file->nr; ++k) - file->z2r[i][j][k] *= conversion_factor; + for (int k = 1; k < file->nr; ++k) file->z2r[i][j][k] *= conversion_factor; } } } @@ -194,7 +185,7 @@ void PairEAMAlloyOMP::read_file(char *filename) // allocate memory on other procs if (comm->me != 0) { - file->elements = new char*[file->nelements]; + file->elements = new char *[file->nelements]; for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); @@ -220,9 +211,7 @@ void PairEAMAlloyOMP::read_file(char *filename) // broadcast file->z2r for (int i = 0; i < file->nelements; i++) { - for (int j = 0; j <= i; j++) { - MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); - } + for (int j = 0; j <= i; j++) { MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } } } @@ -232,7 +221,7 @@ void PairEAMAlloyOMP::read_file(char *filename) void PairEAMAlloyOMP::file2array() { - int i,j,m,n; + int i, j, m, n; int ntypes = atom->ntypes; // set function params directly from setfl file @@ -241,7 +230,7 @@ void PairEAMAlloyOMP::file2array() nr = setfl->nr; drho = setfl->drho; dr = setfl->dr; - rhomax = (nrho-1) * drho; + rhomax = (nrho - 1) * drho; // ------------------------------------------------------------------ // setup frho arrays @@ -252,7 +241,7 @@ void PairEAMAlloyOMP::file2array() nfrho = setfl->nelements + 1; memory->destroy(frho); - memory->create(frho,nfrho,nrho+1,"pair:frho"); + memory->create(frho, nfrho, nrho + 1, "pair:frho"); // copy each element's frho to global frho @@ -262,15 +251,17 @@ void PairEAMAlloyOMP::file2array() // add extra frho of zeroes for non-EAM types to point to (pair hybrid) // this is necessary b/c fp is still computed for non-EAM atoms - for (m = 1; m <= nrho; m++) frho[nfrho-1][m] = 0.0; + for (m = 1; m <= nrho; m++) frho[nfrho - 1][m] = 0.0; // type2frho[i] = which frho array (0 to nfrho-1) each atom type maps to // if atom type doesn't point to element (non-EAM atom in pair hybrid) // then map it to last frho array of zeroes for (i = 1; i <= ntypes; i++) - if (map[i] >= 0) type2frho[i] = map[i]; - else type2frho[i] = nfrho-1; + if (map[i] >= 0) + type2frho[i] = map[i]; + else + type2frho[i] = nfrho - 1; // ------------------------------------------------------------------ // setup rhor arrays @@ -281,7 +272,7 @@ void PairEAMAlloyOMP::file2array() nrhor = setfl->nelements; memory->destroy(rhor); - memory->create(rhor,nrhor,nr+1,"pair:rhor"); + memory->create(rhor, nrhor, nr + 1, "pair:rhor"); // copy each element's rhor to global rhor @@ -293,8 +284,7 @@ void PairEAMAlloyOMP::file2array() // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used for (i = 1; i <= ntypes; i++) - for (j = 1; j <= ntypes; j++) - type2rhor[i][j] = map[i]; + for (j = 1; j <= ntypes; j++) type2rhor[i][j] = map[i]; // ------------------------------------------------------------------ // setup z2r arrays @@ -303,9 +293,9 @@ void PairEAMAlloyOMP::file2array() // allocate z2r arrays // nz2r = N*(N+1)/2 where N = # of setfl elements - nz2r = setfl->nelements * (setfl->nelements+1) / 2; + nz2r = setfl->nelements * (setfl->nelements + 1) / 2; memory->destroy(z2r); - memory->create(z2r,nz2r,nr+1,"pair:z2r"); + memory->create(z2r, nz2r, nr + 1, "pair:z2r"); // copy each element pair z2r to global z2r, only for I >= J @@ -324,7 +314,7 @@ void PairEAMAlloyOMP::file2array() // type2z2r is not used by non-opt // but set type2z2r to 0 since accessed by opt - int irow,icol; + int irow, icol; for (i = 1; i <= ntypes; i++) { for (j = 1; j <= ntypes; j++) { irow = map[i]; diff --git a/src/OPENMP/pair_eam_fs_omp.cpp b/src/OPENMP/pair_eam_fs_omp.cpp index fea581bda1..1674c09e7a 100644 --- a/src/OPENMP/pair_eam_fs_omp.cpp +++ b/src/OPENMP/pair_eam_fs_omp.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -42,24 +41,19 @@ PairEAMFSOMP::PairEAMFSOMP(LAMMPS *lmp) : PairEAMOMP(lmp) void PairEAMFSOMP::coeff(int narg, char **arg) { - int i,j; + int i, j; if (!allocated) allocate(); if (narg != 3 + atom->ntypes) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // ensure I,J args are * * - - if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) - error->all(FLERR,"Incorrect args for pair coefficients"); + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); // read EAM Finnis-Sinclair file if (fs) { - for (i = 0; i < fs->nelements; i++) delete [] fs->elements[i]; - delete [] fs->elements; - delete [] fs->mass; + for (i = 0; i < fs->nelements; i++) delete[] fs->elements[i]; + delete[] fs->elements; + delete[] fs->mass; memory->destroy(fs->frho); memory->destroy(fs->rhor); memory->destroy(fs->z2r); @@ -72,22 +66,23 @@ void PairEAMFSOMP::coeff(int narg, char **arg) // map[i] = which element the Ith atom type is, -1 if "NULL" for (i = 3; i < narg; i++) { - if (strcmp(arg[i],"NULL") == 0) { - map[i-2] = -1; + if (strcmp(arg[i], "NULL") == 0) { + map[i - 2] = -1; continue; } for (j = 0; j < fs->nelements; j++) - if (strcmp(arg[i],fs->elements[j]) == 0) break; - if (j < fs->nelements) map[i-2] = j; - else error->all(FLERR,"No matching element in EAM potential file"); + if (strcmp(arg[i], fs->elements[j]) == 0) break; + if (j < fs->nelements) + map[i - 2] = j; + else + error->all(FLERR, "No matching element in EAM potential file"); } // clear setflag since coeff() called once with I,J = * * int n = atom->ntypes; for (i = 1; i <= n; i++) - for (j = i; j <= n; j++) - setflag[i][j] = 0; + for (j = i; j <= n; j++) setflag[i][j] = 0; // set setflag i,j for type pairs where both are mapped to elements // set mass of atom type if i = j @@ -97,14 +92,14 @@ void PairEAMFSOMP::coeff(int narg, char **arg) for (j = i; j <= n; j++) { if (map[i] >= 0 && map[j] >= 0) { setflag[i][j] = 1; - if (i == j) atom->set_mass(FLERR,i,fs->mass[map[i]]); + if (i == j) atom->set_mass(FLERR, i, fs->mass[map[i]]); count++; } scale[i][j] = 1.0; } } - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } /* ---------------------------------------------------------------------- @@ -117,14 +112,12 @@ void PairEAMFSOMP::read_file(char *filename) // read potential file if (comm->me == 0) { - PotentialFileReader reader(PairEAM::lmp, filename, - "eam/fs", unit_convert_flag); + PotentialFileReader reader(PairEAM::lmp, filename, "eam/fs", unit_convert_flag); // transparently convert units for supported conversions int unit_convert = reader.get_unit_convert(); - double conversion_factor = utils::get_conversion_factor(utils::ENERGY, - unit_convert); + double conversion_factor = utils::get_conversion_factor(utils::ENERGY, unit_convert); try { reader.skip_line(); reader.skip_line(); @@ -134,22 +127,22 @@ void PairEAMFSOMP::read_file(char *filename) ValueTokenizer values = reader.next_values(1); file->nelements = values.next_int(); - if ((int)values.count() != file->nelements + 1) - error->one(FLERR,"Incorrect element names in EAM potential file"); + if ((int) values.count() != file->nelements + 1) + error->one(FLERR, "Incorrect element names in EAM potential file"); - file->elements = new char*[file->nelements]; + file->elements = new char *[file->nelements]; for (int i = 0; i < file->nelements; i++) file->elements[i] = utils::strdup(values.next_string()); values = reader.next_values(5); file->nrho = values.next_int(); file->drho = values.next_double(); - file->nr = values.next_int(); - file->dr = values.next_double(); - file->cut = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) - error->one(FLERR,"Invalid EAM potential file"); + error->one(FLERR, "Invalid EAM potential file"); memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); @@ -158,13 +151,12 @@ void PairEAMFSOMP::read_file(char *filename) for (int i = 0; i < file->nelements; i++) { values = reader.next_values(2); - values.next_int(); // ignore + values.next_int(); // ignore file->mass[i] = values.next_double(); reader.next_dvector(&file->frho[i][1], file->nrho); if (unit_convert) { - for (int j = 1; j <= file->nrho; ++j) - file->frho[i][j] *= conversion_factor; + for (int j = 1; j <= file->nrho; ++j) file->frho[i][j] *= conversion_factor; } for (int j = 0; j < file->nelements; j++) { @@ -176,8 +168,7 @@ void PairEAMFSOMP::read_file(char *filename) for (int j = 0; j <= i; j++) { reader.next_dvector(&file->z2r[i][j][1], file->nr); if (unit_convert) { - for (int k = 1; k <= file->nr; ++k) - file->z2r[i][j][k] *= conversion_factor; + for (int k = 1; k <= file->nr; ++k) file->z2r[i][j][k] *= conversion_factor; } } } @@ -197,7 +188,7 @@ void PairEAMFSOMP::read_file(char *filename) // allocate memory on other procs if (comm->me != 0) { - file->elements = new char*[file->nelements]; + file->elements = new char *[file->nelements]; for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; memory->create(file->mass, file->nelements, "pair:mass"); memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); @@ -226,9 +217,7 @@ void PairEAMFSOMP::read_file(char *filename) // broadcast file->z2r for (int i = 0; i < file->nelements; i++) { - for (int j = 0; j <= i; j++) { - MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); - } + for (int j = 0; j <= i; j++) { MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } } } @@ -238,7 +227,7 @@ void PairEAMFSOMP::read_file(char *filename) void PairEAMFSOMP::file2array() { - int i,j,m,n; + int i, j, m, n; int ntypes = atom->ntypes; // set function params directly from fs file @@ -247,7 +236,7 @@ void PairEAMFSOMP::file2array() nr = fs->nr; drho = fs->drho; dr = fs->dr; - rhomax = (nrho-1) * drho; + rhomax = (nrho - 1) * drho; // ------------------------------------------------------------------ // setup frho arrays @@ -258,7 +247,7 @@ void PairEAMFSOMP::file2array() nfrho = fs->nelements + 1; memory->destroy(frho); - memory->create(frho,nfrho,nrho+1,"pair:frho"); + memory->create(frho, nfrho, nrho + 1, "pair:frho"); // copy each element's frho to global frho @@ -268,15 +257,17 @@ void PairEAMFSOMP::file2array() // add extra frho of zeroes for non-EAM types to point to (pair hybrid) // this is necessary b/c fp is still computed for non-EAM atoms - for (m = 1; m <= nrho; m++) frho[nfrho-1][m] = 0.0; + for (m = 1; m <= nrho; m++) frho[nfrho - 1][m] = 0.0; // type2frho[i] = which frho array (0 to nfrho-1) each atom type maps to // if atom type doesn't point to element (non-EAM atom in pair hybrid) // then map it to last frho array of zeroes for (i = 1; i <= ntypes; i++) - if (map[i] >= 0) type2frho[i] = map[i]; - else type2frho[i] = nfrho-1; + if (map[i] >= 0) + type2frho[i] = map[i]; + else + type2frho[i] = nfrho - 1; // ------------------------------------------------------------------ // setup rhor arrays @@ -287,7 +278,7 @@ void PairEAMFSOMP::file2array() nrhor = fs->nelements * fs->nelements; memory->destroy(rhor); - memory->create(rhor,nrhor,nr+1,"pair:rhor"); + memory->create(rhor, nrhor, nr + 1, "pair:rhor"); // copy each element pair rhor to global rhor @@ -303,8 +294,7 @@ void PairEAMFSOMP::file2array() // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used for (i = 1; i <= ntypes; i++) - for (j = 1; j <= ntypes; j++) - type2rhor[i][j] = map[i] * fs->nelements + map[j]; + for (j = 1; j <= ntypes; j++) type2rhor[i][j] = map[i] * fs->nelements + map[j]; // ------------------------------------------------------------------ // setup z2r arrays @@ -313,9 +303,9 @@ void PairEAMFSOMP::file2array() // allocate z2r arrays // nz2r = N*(N+1)/2 where N = # of fs elements - nz2r = fs->nelements * (fs->nelements+1) / 2; + nz2r = fs->nelements * (fs->nelements + 1) / 2; memory->destroy(z2r); - memory->create(z2r,nz2r,nr+1,"pair:z2r"); + memory->create(z2r, nz2r, nr + 1, "pair:z2r"); // copy each element pair z2r to global z2r, only for I >= J @@ -334,7 +324,7 @@ void PairEAMFSOMP::file2array() // type2z2r is not used by non-opt // but set type2z2r to 0 since accessed by opt - int irow,icol; + int irow, icol; for (i = 1; i <= ntypes; i++) { for (j = 1; j <= ntypes; j++) { irow = map[i]; diff --git a/src/OPENMP/pair_lepton_coul_omp.cpp b/src/OPENMP/pair_lepton_coul_omp.cpp index 14d49c308f..bc34bc00af 100644 --- a/src/OPENMP/pair_lepton_coul_omp.cpp +++ b/src/OPENMP/pair_lepton_coul_omp.cpp @@ -108,7 +108,7 @@ void PairLeptonCoulOMP::eval(int iifrom, int iito, ThrData *const thr) pairforce.emplace_back(parsed.differentiate("r").createCompiledExpression()); if (EFLAG) pairpot.emplace_back(parsed.createCompiledExpression()); pairforce.back().getVariableReference("r"); - have_q.emplace_back(std::make_pair(true, true)); + have_q.emplace_back(true, true); // check if there are references to charges try { diff --git a/src/OPENMP/pair_lepton_sphere_omp.cpp b/src/OPENMP/pair_lepton_sphere_omp.cpp new file mode 100644 index 0000000000..6d3a4827b3 --- /dev/null +++ b/src/OPENMP/pair_lepton_sphere_omp.cpp @@ -0,0 +1,194 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "pair_lepton_sphere_omp.h" + +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neigh_list.h" +#include "suffix.h" + +#include + +#include "Lepton.h" +#include "lepton_utils.h" +#include "omp_compat.h" +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairLeptonSphereOMP::PairLeptonSphereOMP(LAMMPS *lmp) : PairLeptonSphere(lmp), ThrOMP(lmp, THR_PAIR) +{ + suffix_flag |= Suffix::OMP; + respa_enable = 0; +} + +/* ---------------------------------------------------------------------- */ + +void PairLeptonSphereOMP::compute(int eflag, int vflag) +{ + ev_init(eflag, vflag); + + const int nall = atom->nlocal + atom->nghost; + const int nthreads = comm->nthreads; + const int inum = list->inum; + +#if defined(_OPENMP) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag, vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + thr->timer(Timer::START); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, nullptr, thr); + + if (evflag) { + if (eflag) { + if (force->newton_pair) + eval<1, 1, 1>(ifrom, ito, thr); + else + eval<1, 1, 0>(ifrom, ito, thr); + } else { + if (force->newton_pair) + eval<1, 0, 1>(ifrom, ito, thr); + else + eval<1, 0, 0>(ifrom, ito, thr); + } + } else { + if (force->newton_pair) + eval<0, 0, 1>(ifrom, ito, thr); + else + eval<0, 0, 0>(ifrom, ito, thr); + } + + thr->timer(Timer::PAIR); + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +/* ---------------------------------------------------------------------- */ + +template +void PairLeptonSphereOMP::eval(int iifrom, int iito, ThrData *const thr) +{ + const auto *_noalias const x = (dbl3_t *) atom->x[0]; + auto *_noalias const f = (dbl3_t *) thr->get_f()[0]; + const auto *_noalias const radius = atom->radius; + const int *_noalias const type = atom->type; + const int nlocal = atom->nlocal; + const double *_noalias const special_lj = force->special_lj; + + const int *const ilist = list->ilist; + const int *const numneigh = list->numneigh; + const int *const *const firstneigh = list->firstneigh; + double fxtmp, fytmp, fztmp; + + std::vector pairforce; + std::vector pairpot; + std::vector> have_rad; + try { + for (const auto &expr : expressions) { + auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, Pointers::lmp), functions); + pairforce.emplace_back(parsed.differentiate("r").createCompiledExpression()); + if (EFLAG) pairpot.emplace_back(parsed.createCompiledExpression()); + pairforce.back().getVariableReference("r"); + have_rad.emplace_back(true, true); + + // check if there are references to charges + try { + pairforce.back().getVariableReference("radi"); + } catch (std::exception &) { + have_rad.back().first = false; + } + try { + pairforce.back().getVariableReference("radj"); + } catch (std::exception &) { + have_rad.back().second = false; + } + } + } catch (std::exception &e) { + error->all(FLERR, e.what()); + } + + // loop over neighbors of my atoms + + for (int ii = iifrom; ii < iito; ++ii) { + const int i = ilist[ii]; + const double xtmp = x[i].x; + const double ytmp = x[i].y; + const double ztmp = x[i].z; + const int itype = type[i]; + const int *jlist = firstneigh[i]; + const int jnum = numneigh[i]; + fxtmp = fytmp = fztmp = 0.0; + + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; + const double factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + const int jtype = type[j]; + + const double delx = xtmp - x[j].x; + const double dely = ytmp - x[j].y; + const double delz = ztmp - x[j].z; + const double rsq = delx * delx + dely * dely + delz * delz; + + if (rsq < cutsq[itype][jtype]) { + const double r = sqrt(rsq); + const int idx = type2expression[itype][jtype]; + pairforce[idx].getVariableReference("r") = r; + if (have_rad[idx].first) pairforce[idx].getVariableReference("radi") = radius[i]; + if (have_rad[idx].second) pairforce[idx].getVariableReference("radj") = radius[j]; + const double fpair = -pairforce[idx].evaluate() / r * factor_lj; + + fxtmp += delx * fpair; + fytmp += dely * fpair; + fztmp += delz * fpair; + if (NEWTON_PAIR || j < nlocal) { + f[j].x -= delx * fpair; + f[j].y -= dely * fpair; + f[j].z -= delz * fpair; + } + + double evdwl = 0.0; + if (EFLAG) { + pairpot[idx].getVariableReference("r") = r; + if (have_rad[idx].first) pairpot[idx].getVariableReference("radi") = radius[i]; + if (have_rad[idx].second) pairpot[idx].getVariableReference("radj") = radius[j]; + evdwl = pairpot[idx].evaluate(); + evdwl *= factor_lj; + } + + if (EVFLAG) + ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, dely, delz, thr); + } + } + f[i].x += fxtmp; + f[i].y += fytmp; + f[i].z += fztmp; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairLeptonSphereOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairLeptonSphere::memory_usage(); + + return bytes; +} diff --git a/src/OPENMP/pair_lepton_sphere_omp.h b/src/OPENMP/pair_lepton_sphere_omp.h new file mode 100644 index 0000000000..d52e350449 --- /dev/null +++ b/src/OPENMP/pair_lepton_sphere_omp.h @@ -0,0 +1,44 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(lepton/sphere/omp,PairLeptonSphereOMP); +// clang-format on +#else + +#ifndef LMP_PAIR_LEPTON_SPHERE_OMP_H +#define LMP_PAIR_LEPTON_SPHERE_OMP_H + +#include "pair_lepton_sphere.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairLeptonSphereOMP : public PairLeptonSphere, public ThrOMP { + + public: + PairLeptonSphereOMP(class LAMMPS *); + + void compute(int, int) override; + double memory_usage() override; + + private: + template + void eval(int ifrom, int ito, ThrData *const thr); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/OPENMP/pair_lj_cut_sphere_omp.cpp b/src/OPENMP/pair_lj_cut_sphere_omp.cpp new file mode 100644 index 0000000000..e71f5add59 --- /dev/null +++ b/src/OPENMP/pair_lj_cut_sphere_omp.cpp @@ -0,0 +1,181 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "pair_lj_cut_sphere_omp.h" + +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "math_special.h" +#include "neigh_list.h" +#include "suffix.h" + +#include "omp_compat.h" +using namespace LAMMPS_NS; +using MathSpecial::powint; +using MathSpecial::square; + +/* ---------------------------------------------------------------------- */ + +PairLJCutSphereOMP::PairLJCutSphereOMP(LAMMPS *lmp) : PairLJCutSphere(lmp), ThrOMP(lmp, THR_PAIR) +{ + suffix_flag |= Suffix::OMP; +} + +/* ---------------------------------------------------------------------- */ + +void PairLJCutSphereOMP::compute(int eflag, int vflag) +{ + ev_init(eflag, vflag); + + const int nall = atom->nlocal + atom->nghost; + const int nthreads = comm->nthreads; + const int inum = list->inum; + +#if defined(_OPENMP) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag, vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + thr->timer(Timer::START); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, nullptr, thr); + + if (evflag) { + if (eflag) { + if (force->newton_pair) + eval<1, 1, 1>(ifrom, ito, thr); + else + eval<1, 1, 0>(ifrom, ito, thr); + } else { + if (force->newton_pair) + eval<1, 0, 1>(ifrom, ito, thr); + else + eval<1, 0, 0>(ifrom, ito, thr); + } + } else { + if (force->newton_pair) + eval<0, 0, 1>(ifrom, ito, thr); + else + eval<0, 0, 0>(ifrom, ito, thr); + } + thr->timer(Timer::PAIR); + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +template +void PairLJCutSphereOMP::eval(int iifrom, int iito, ThrData *const thr) +{ + const auto *_noalias const x = (dbl3_t *) atom->x[0]; + auto *_noalias const f = (dbl3_t *) thr->get_f()[0]; + const double *_noalias const radius = atom->radius; + const int *_noalias const type = atom->type; + const double *_noalias const special_lj = force->special_lj; + const int *_noalias const ilist = list->ilist; + const int *_noalias const numneigh = list->numneigh; + const int *const *const firstneigh = list->firstneigh; + + double xtmp, ytmp, ztmp, rtmp, delx, dely, delz, fxtmp, fytmp, fztmp; + double rcutsq, rsq, r2inv, r6inv, forcelj, factor_lj, evdwl, sigma, sigma6, fpair; + + const int nlocal = atom->nlocal; + int j, jj, jnum, jtype; + + evdwl = 0.0; + + // loop over neighbors of my atoms + + for (int ii = iifrom; ii < iito; ++ii) { + const int i = ilist[ii]; + const int itype = type[i]; + const int *_noalias const jlist = firstneigh[i]; + const double *_noalias const epsiloni = epsilon[itype]; + const double *_noalias const cutsqi = cutsq[itype]; + + xtmp = x[i].x; + ytmp = x[i].y; + ztmp = x[i].z; + rtmp = radius[i]; + jnum = numneigh[i]; + fxtmp = fytmp = fztmp = 0.0; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j].x; + dely = ytmp - x[j].y; + delz = ztmp - x[j].z; + rsq = delx * delx + dely * dely + delz * delz; + jtype = type[j]; + + if (rsq < cutsqi[jtype]) { + + // cutsq is maximum cutoff per type. Now compute and apply real cutoff + + sigma = 2.0 * mix_distance(rtmp, radius[j]); + rcutsq = square(cut[itype][jtype] * sigma); + + if (rsq < rcutsq) { + + r2inv = 1.0 / rsq; + r6inv = r2inv * r2inv * r2inv; + + sigma6 = powint(sigma, 6); + forcelj = r6inv * 24.0 * epsiloni[jtype] * (2.0 * sigma6 * sigma6 * r6inv - sigma6); + fpair = factor_lj * forcelj * r2inv; + + fxtmp += delx * fpair; + fytmp += dely * fpair; + fztmp += delz * fpair; + if (NEWTON_PAIR || j < nlocal) { + f[j].x -= delx * fpair; + f[j].y -= dely * fpair; + f[j].z -= delz * fpair; + } + + if (EFLAG) { + evdwl = r6inv * 4.0 * epsiloni[jtype]; + evdwl *= sigma6 * sigma6 * r6inv - sigma6; + if (offset_flag && (cutsqi[jtype] > 0.0)) { + const double ratio6 = sigma6 / powint(rcutsq, 3); + evdwl -= 4.0 * epsiloni[jtype] * (ratio6 * ratio6 - ratio6); + } + evdwl *= factor_lj; + } + + if (EVFLAG) + ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, dely, delz, thr); + } + } + } + f[i].x += fxtmp; + f[i].y += fytmp; + f[i].z += fztmp; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairLJCutSphereOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairLJCutSphere::memory_usage(); + + return bytes; +} diff --git a/src/OPENMP/pair_lj_cut_sphere_omp.h b/src/OPENMP/pair_lj_cut_sphere_omp.h new file mode 100644 index 0000000000..7fe7044229 --- /dev/null +++ b/src/OPENMP/pair_lj_cut_sphere_omp.h @@ -0,0 +1,46 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(lj/cut/sphere/omp,PairLJCutSphereOMP); +// clang-format on +#else + +#ifndef LMP_PAIR_LJ_CUT_SPHERE_OMP_H +#define LMP_PAIR_LJ_CUT_SPHERE_OMP_H + +#include "pair_lj_cut_sphere.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairLJCutSphereOMP : public PairLJCutSphere, public ThrOMP { + + public: + PairLJCutSphereOMP(class LAMMPS *); + + void compute(int, int) override; + double memory_usage() override; + + private: + template + void eval(int ifrom, int ito, ThrData *const thr); +}; +} // namespace LAMMPS_NS +#endif +#endif diff --git a/src/OPENMP/pair_lj_expand_sphere_omp.cpp b/src/OPENMP/pair_lj_expand_sphere_omp.cpp new file mode 100644 index 0000000000..c19d3e7a7f --- /dev/null +++ b/src/OPENMP/pair_lj_expand_sphere_omp.cpp @@ -0,0 +1,187 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "pair_lj_expand_sphere_omp.h" + +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "math_special.h" +#include "neigh_list.h" +#include "suffix.h" + +#include "omp_compat.h" +using namespace LAMMPS_NS; +using MathSpecial::powint; +using MathSpecial::square; + +/* ---------------------------------------------------------------------- */ + +PairLJExpandSphereOMP::PairLJExpandSphereOMP(LAMMPS *lmp) : + PairLJExpandSphere(lmp), ThrOMP(lmp, THR_PAIR) +{ + suffix_flag |= Suffix::OMP; +} + +/* ---------------------------------------------------------------------- */ + +void PairLJExpandSphereOMP::compute(int eflag, int vflag) +{ + ev_init(eflag, vflag); + + const int nall = atom->nlocal + atom->nghost; + const int nthreads = comm->nthreads; + const int inum = list->inum; + +#if defined(_OPENMP) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag, vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + thr->timer(Timer::START); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, nullptr, thr); + + if (evflag) { + if (eflag) { + if (force->newton_pair) + eval<1, 1, 1>(ifrom, ito, thr); + else + eval<1, 1, 0>(ifrom, ito, thr); + } else { + if (force->newton_pair) + eval<1, 0, 1>(ifrom, ito, thr); + else + eval<1, 0, 0>(ifrom, ito, thr); + } + } else { + if (force->newton_pair) + eval<0, 0, 1>(ifrom, ito, thr); + else + eval<0, 0, 0>(ifrom, ito, thr); + } + thr->timer(Timer::PAIR); + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +template +void PairLJExpandSphereOMP::eval(int iifrom, int iito, ThrData *const thr) +{ + const auto *_noalias const x = (dbl3_t *) atom->x[0]; + auto *_noalias const f = (dbl3_t *) thr->get_f()[0]; + const double *_noalias const radius = atom->radius; + const int *_noalias const type = atom->type; + const double *_noalias const special_lj = force->special_lj; + const int *_noalias const ilist = list->ilist; + const int *_noalias const numneigh = list->numneigh; + const int *const *const firstneigh = list->firstneigh; + + double xtmp, ytmp, ztmp, rtmp, delx, dely, delz, fxtmp, fytmp, fztmp; + double r, rshift, rshiftsq, rsq, r2inv, r6inv, forcelj, factor_lj, evdwl, fpair; + + const int nlocal = atom->nlocal; + int j, jj, jnum, jtype; + + evdwl = 0.0; + + // loop over neighbors of my atoms + + for (int ii = iifrom; ii < iito; ++ii) { + const int i = ilist[ii]; + const int itype = type[i]; + const int *_noalias const jlist = firstneigh[i]; + const double *_noalias const epsiloni = epsilon[itype]; + const double *_noalias const sigmai = sigma[itype]; + const double *_noalias const cutsqi = cutsq[itype]; + const double *_noalias const cuti = cut[itype]; + const double *_noalias const lj1i = lj1[itype]; + const double *_noalias const lj2i = lj2[itype]; + const double *_noalias const lj3i = lj3[itype]; + const double *_noalias const lj4i = lj4[itype]; + + xtmp = x[i].x; + ytmp = x[i].y; + ztmp = x[i].z; + rtmp = radius[i]; + jnum = numneigh[i]; + fxtmp = fytmp = fztmp = 0.0; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j].x; + dely = ytmp - x[j].y; + delz = ztmp - x[j].z; + rsq = delx * delx + dely * dely + delz * delz; + jtype = type[j]; + + if (rsq < cutsqi[jtype]) { + + // cutsq is maximum cutoff per type. Now compute and apply real cutoff + + r = sqrt(rsq); + rshift = r - rtmp - radius[j]; + + if (rshift < cuti[jtype]) { + rshiftsq = rshift * rshift; + + r2inv = 1.0 / rshiftsq; + r6inv = r2inv * r2inv * r2inv; + + forcelj = r6inv * (lj1i[jtype] * r6inv - lj2i[jtype]); + fpair = factor_lj * forcelj * rshift / r; + + fxtmp += delx * fpair; + fytmp += dely * fpair; + fztmp += delz * fpair; + if (NEWTON_PAIR || j < nlocal) { + f[j].x -= delx * fpair; + f[j].y -= dely * fpair; + f[j].z -= delz * fpair; + } + + if (EFLAG) { + evdwl = r6inv * (lj3i[jtype] * r6inv - lj4i[jtype]); + if (offset_flag && (rshiftsq > 0.0)) { + double ratio6 = powint(sigmai[jtype] / (cuti[jtype] + rtmp + radius[j]), 6); + evdwl -= 4.0 * epsiloni[jtype] * (ratio6 * ratio6 - ratio6); + } + evdwl *= factor_lj; + } + + if (EVFLAG) + ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, dely, delz, thr); + } + } + } + f[i].x += fxtmp; + f[i].y += fytmp; + f[i].z += fztmp; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairLJExpandSphereOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairLJExpandSphere::memory_usage(); + + return bytes; +} diff --git a/src/OPENMP/pair_lj_expand_sphere_omp.h b/src/OPENMP/pair_lj_expand_sphere_omp.h new file mode 100644 index 0000000000..d160e49f1f --- /dev/null +++ b/src/OPENMP/pair_lj_expand_sphere_omp.h @@ -0,0 +1,46 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(lj/expand/sphere/omp,PairLJExpandSphereOMP); +// clang-format on +#else + +#ifndef LMP_PAIR_LJ_EXPAND_SPHERE_OMP_H +#define LMP_PAIR_LJ_EXPAND_SPHERE_OMP_H + +#include "pair_lj_expand_sphere.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairLJExpandSphereOMP : public PairLJExpandSphere, public ThrOMP { + + public: + PairLJExpandSphereOMP(class LAMMPS *); + + void compute(int, int) override; + double memory_usage() override; + + private: + template + void eval(int ifrom, int ito, ThrData *const thr); +}; +} // namespace LAMMPS_NS +#endif +#endif diff --git a/src/OPENMP/pair_rebo_omp.cpp b/src/OPENMP/pair_rebo_omp.cpp index cb43d193cd..6767ea166f 100644 --- a/src/OPENMP/pair_rebo_omp.cpp +++ b/src/OPENMP/pair_rebo_omp.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -13,13 +12,15 @@ ------------------------------------------------------------------------- */ #include "pair_rebo_omp.h" + #include "error.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairREBOOMP::PairREBOOMP(LAMMPS *lmp) : PairAIREBOOMP(lmp) { +PairREBOOMP::PairREBOOMP(LAMMPS *lmp) : PairAIREBOOMP(lmp) +{ variant = REBO_2; } @@ -29,7 +30,7 @@ PairREBOOMP::PairREBOOMP(LAMMPS *lmp) : PairAIREBOOMP(lmp) { void PairREBOOMP::settings(int narg, char ** /* arg */) { - if (narg != 0) error->all(FLERR,"Illegal pair_style command"); + if (narg != 0) error->all(FLERR, "Illegal pair_style command"); cutlj = 0.0; ljflag = torflag = 0; @@ -39,29 +40,30 @@ void PairREBOOMP::settings(int narg, char ** /* arg */) initialize spline knot values ------------------------------------------------------------------------- */ -void PairREBOOMP::spline_init() { +void PairREBOOMP::spline_init() +{ PairAIREBO::spline_init(); PCCf[0][2] = 0.007860700254745; PCCf[0][3] = 0.016125364564267; PCCf[1][1] = 0.003026697473481; PCCf[1][2] = 0.006326248241119; - PCCf[2][0] = 0.; + PCCf[2][0] = 0.0; PCCf[2][1] = 0.003179530830731; for (int nH = 0; nH < 4; nH++) { for (int nC = 0; nC < 4; nC++) { double y[4] = {0}, y1[4] = {0}, y2[4] = {0}; y[0] = PCCf[nC][nH]; - y[1] = PCCf[nC][nH+1]; - y[2] = PCCf[nC+1][nH]; - y[3] = PCCf[nC+1][nH+1]; - Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCC[nC][nH][0]); + y[1] = PCCf[nC][nH + 1]; + y[2] = PCCf[nC + 1][nH]; + y[3] = PCCf[nC + 1][nH + 1]; + Spbicubic_patch_coeffs(nC, nC + 1, nH, nH + 1, y, y1, y2, &pCC[nC][nH][0]); y[0] = PCHf[nC][nH]; - y[1] = PCHf[nC][nH+1]; - y[2] = PCHf[nC+1][nH]; - y[3] = PCHf[nC+1][nH+1]; - Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCH[nC][nH][0]); + y[1] = PCHf[nC][nH + 1]; + y[2] = PCHf[nC + 1][nH]; + y[3] = PCHf[nC + 1][nH + 1]; + Spbicubic_patch_coeffs(nC, nC + 1, nH, nH + 1, y, y1, y2, &pCH[nC][nH][0]); } } } diff --git a/src/OPENMP/thr_omp.cpp b/src/OPENMP/thr_omp.cpp index 7bcb75130f..c27a99028d 100644 --- a/src/OPENMP/thr_omp.cpp +++ b/src/OPENMP/thr_omp.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ------------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -17,42 +16,37 @@ OpenMP based threading support for LAMMPS ------------------------------------------------------------------------- */ -#include - -#include "atom.h" -#include "comm.h" -#include "error.h" -#include "force.h" -#include "modify.h" -#include "neighbor.h" - - #include "thr_omp.h" -#include "pair.h" -#include "bond.h" #include "angle.h" -#include "dihedral.h" -#include "improper.h" +#include "atom.h" +#include "bond.h" +#include "comm.h" #include "compute.h" - +#include "dihedral.h" +#include "error.h" +#include "force.h" +#include "improper.h" #include "math_const.h" +#include "modify.h" +#include "neighbor.h" +#include "pair.h" + +#include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::THIRD; /* ---------------------------------------------------------------------- */ -ThrOMP::ThrOMP(LAMMPS *ptr, int style) - : lmp(ptr), fix(nullptr), thr_style(style), thr_error(0) +ThrOMP::ThrOMP(LAMMPS *ptr, int style) : lmp(ptr), fix(nullptr), thr_style(style), thr_error(0) { // register fix omp with this class - int ifix = lmp->modify->find_fix("package_omp"); - if (ifix < 0) - lmp->error->all(FLERR,"The 'package omp' command is required for /omp styles"); - fix = static_cast(lmp->modify->fix[ifix]); + fix = static_cast(lmp->modify->get_fix_by_id("package_omp")); + if (!fix) lmp->error->all(FLERR, "The 'package omp' command is required for /omp styles"); } +// clang-format off /* ---------------------------------------------------------------------- Hook up per thread per atom arrays into the tally infrastructure ---------------------------------------------------------------------- */ @@ -154,7 +148,6 @@ void ThrOMP::ev_setup_thr(int eflag, int vflag, int nall, double *eatom, memset(&(thr->cvatom_imprp[0][0]),0,nall*9*sizeof(double)); } } - // nothing to do for THR_KSPACE } @@ -1312,7 +1305,6 @@ void ThrOMP::ev_tally_thr(Dihedral * const dihed, const int i1, const int i2, if (i4 < nlocal) v_tally9(thr->cvatom_dihed[i4],v4); } } - } /* ---------------------------------------------------------------------- diff --git a/src/OPT/pair_eam_alloy_opt.cpp b/src/OPT/pair_eam_alloy_opt.cpp index a78d597a9c..bb10e938be 100644 --- a/src/OPT/pair_eam_alloy_opt.cpp +++ b/src/OPT/pair_eam_alloy_opt.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -31,5 +30,4 @@ using namespace LAMMPS_NS; inherit everything else from PairEAMAlloy ------------------------------------------------------------------------- */ -PairEAMAlloyOpt::PairEAMAlloyOpt(LAMMPS *lmp) : - PairEAM(lmp), PairEAMAlloy(lmp), PairEAMOpt(lmp) {} +PairEAMAlloyOpt::PairEAMAlloyOpt(LAMMPS *lmp) : PairEAM(lmp), PairEAMAlloy(lmp), PairEAMOpt(lmp) {} diff --git a/src/OPT/pair_eam_fs_opt.cpp b/src/OPT/pair_eam_fs_opt.cpp index 13f7ca7cdf..cdc7c5332b 100644 --- a/src/OPT/pair_eam_fs_opt.cpp +++ b/src/OPT/pair_eam_fs_opt.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -31,5 +30,4 @@ using namespace LAMMPS_NS; inherit everything else from PairEAMFS ------------------------------------------------------------------------- */ -PairEAMFSOpt::PairEAMFSOpt(LAMMPS *lmp) : - PairEAM(lmp), PairEAMFS(lmp), PairEAMOpt(lmp) {} +PairEAMFSOpt::PairEAMFSOpt(LAMMPS *lmp) : PairEAM(lmp), PairEAMFS(lmp), PairEAMOpt(lmp) {} diff --git a/src/OPT/pair_eam_opt.cpp b/src/OPT/pair_eam_opt.cpp index 7c003b2dd1..0560b0693a 100644 --- a/src/OPT/pair_eam_opt.cpp +++ b/src/OPT/pair_eam_opt.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -21,15 +20,16 @@ ------------------------------------------------------------------------- */ #include "pair_eam_opt.h" -#include #include "atom.h" #include "comm.h" #include "force.h" -#include "neigh_list.h" #include "memory.h" +#include "neigh_list.h" #include "update.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ @@ -40,44 +40,51 @@ PairEAMOpt::PairEAMOpt(LAMMPS *lmp) : PairEAM(lmp) {} void PairEAMOpt::compute(int eflag, int vflag) { - ev_init(eflag,vflag); + ev_init(eflag, vflag); if (evflag) { if (eflag) { - if (force->newton_pair) return eval<1,1,1>(); - else return eval<1,1,0>(); + if (force->newton_pair) + return eval<1, 1, 1>(); + else + return eval<1, 1, 0>(); } else { - if (force->newton_pair) return eval<1,0,1>(); - else return eval<1,0,0>(); + if (force->newton_pair) + return eval<1, 0, 1>(); + else + return eval<1, 0, 0>(); } } else { - if (force->newton_pair) return eval<0,0,1>(); - else return eval<0,0,0>(); + if (force->newton_pair) + return eval<0, 0, 1>(); + else + return eval<0, 0, 0>(); } } /* ---------------------------------------------------------------------- */ -template < int EVFLAG, int EFLAG, int NEWTON_PAIR > -void PairEAMOpt::eval() +template void PairEAMOpt::eval() { - typedef struct { double x,y,z; } vec3_t; + typedef struct { + double x, y, z; + } vec3_t; typedef struct { - double rhor0i,rhor1i,rhor2i,rhor3i; - double rhor0j,rhor1j,rhor2j,rhor3j; + double rhor0i, rhor1i, rhor2i, rhor3i; + double rhor0j, rhor1j, rhor2j, rhor3j; } fast_alpha_t; typedef struct { - double rhor4i,rhor5i,rhor6i; - double rhor4j,rhor5j,rhor6j; - double z2r0,z2r1,z2r2,z2r3,z2r4,z2r5,z2r6; + double rhor4i, rhor5i, rhor6i; + double rhor4j, rhor5j, rhor6j; + double z2r0, z2r1, z2r2, z2r3, z2r4, z2r5, z2r6; double _pad[3]; } fast_gamma_t; - int i,j,ii,jj,inum,jnum,itype,jtype; + int i, j, ii, jj, inum, jnum, itype, jtype; double evdwl = 0.0; - double* _noalias coeff; + double *_noalias coeff; // grow energy array if necessary @@ -86,94 +93,97 @@ void PairEAMOpt::eval() memory->destroy(fp); memory->destroy(numforce); nmax = atom->nmax; - memory->create(rho,nmax,"pair:rho"); - memory->create(fp,nmax,"pair:fp"); - memory->create(numforce,nmax,"pair:numforce"); + memory->create(rho, nmax, "pair:rho"); + memory->create(fp, nmax, "pair:fp"); + memory->create(numforce, nmax, "pair:numforce"); } - double** _noalias x = atom->x; - double** _noalias f = atom->f; - int* _noalias type = atom->type; + double **_noalias x = atom->x; + double **_noalias f = atom->f; + int *_noalias type = atom->type; int nlocal = atom->nlocal; - auto * _noalias xx = (vec3_t*)x[0]; - auto * _noalias ff = (vec3_t*)f[0]; + auto *_noalias xx = (vec3_t *) x[0]; + auto *_noalias ff = (vec3_t *) f[0]; double tmp_cutforcesq = cutforcesq; double tmp_rdr = rdr; - int nr2 = nr-2; - int nr1 = nr-1; + int nr2 = nr - 2; + int nr1 = nr - 1; inum = list->inum; - int* _noalias ilist = list->ilist; - int** _noalias firstneigh = list->firstneigh; - int* _noalias numneigh = list->numneigh; + int *_noalias ilist = list->ilist; + int **_noalias firstneigh = list->firstneigh; + int *_noalias numneigh = list->numneigh; int ntypes = atom->ntypes; - int ntypes2 = ntypes*ntypes; + int ntypes2 = ntypes * ntypes; - auto * _noalias fast_alpha = - (fast_alpha_t*) malloc((size_t)ntypes2*(nr+1)*sizeof(fast_alpha_t)); - for (i = 0; i < ntypes; i++) for (j = 0; j < ntypes; j++) { - auto * _noalias tab = &fast_alpha[i*ntypes*nr+j*nr]; - if (type2rhor[i+1][j+1] >= 0) { - for (int m = 1; m <= nr; m++) { - tab[m].rhor0i = rhor_spline[type2rhor[i+1][j+1]][m][6]; - tab[m].rhor1i = rhor_spline[type2rhor[i+1][j+1]][m][5]; - tab[m].rhor2i = rhor_spline[type2rhor[i+1][j+1]][m][4]; - tab[m].rhor3i = rhor_spline[type2rhor[i+1][j+1]][m][3]; + auto *_noalias fast_alpha = + (fast_alpha_t *) malloc((size_t) ntypes2 * (nr + 1) * sizeof(fast_alpha_t)); + for (i = 0; i < ntypes; i++) + for (j = 0; j < ntypes; j++) { + auto *_noalias tab = &fast_alpha[i * ntypes * nr + j * nr]; + if (type2rhor[i + 1][j + 1] >= 0) { + for (int m = 1; m <= nr; m++) { + tab[m].rhor0i = rhor_spline[type2rhor[i + 1][j + 1]][m][6]; + tab[m].rhor1i = rhor_spline[type2rhor[i + 1][j + 1]][m][5]; + tab[m].rhor2i = rhor_spline[type2rhor[i + 1][j + 1]][m][4]; + tab[m].rhor3i = rhor_spline[type2rhor[i + 1][j + 1]][m][3]; + } + } + if (type2rhor[j + 1][i + 1] >= 0) { + for (int m = 1; m <= nr; m++) { + tab[m].rhor0j = rhor_spline[type2rhor[j + 1][i + 1]][m][6]; + tab[m].rhor1j = rhor_spline[type2rhor[j + 1][i + 1]][m][5]; + tab[m].rhor2j = rhor_spline[type2rhor[j + 1][i + 1]][m][4]; + tab[m].rhor3j = rhor_spline[type2rhor[j + 1][i + 1]][m][3]; + } } } - if (type2rhor[j+1][i+1] >= 0) { - for (int m = 1; m <= nr; m++) { - tab[m].rhor0j = rhor_spline[type2rhor[j+1][i+1]][m][6]; - tab[m].rhor1j = rhor_spline[type2rhor[j+1][i+1]][m][5]; - tab[m].rhor2j = rhor_spline[type2rhor[j+1][i+1]][m][4]; - tab[m].rhor3j = rhor_spline[type2rhor[j+1][i+1]][m][3]; - } - } - } - auto * _noalias tabeight = fast_alpha; + auto *_noalias tabeight = fast_alpha; - auto * _noalias fast_gamma = - (fast_gamma_t*) malloc((size_t)ntypes2*(nr+1)*sizeof(fast_gamma_t)); - for (i = 0; i < ntypes; i++) for (j = 0; j < ntypes; j++) { - auto * _noalias tab = &fast_gamma[i*ntypes*nr+j*nr]; - if (type2rhor[i+1][j+1] >= 0) { - for (int m = 1; m <= nr; m++) { - tab[m].rhor4i = rhor_spline[type2rhor[i+1][j+1]][m][2]; - tab[m].rhor5i = rhor_spline[type2rhor[i+1][j+1]][m][1]; - tab[m].rhor6i = rhor_spline[type2rhor[i+1][j+1]][m][0]; + auto *_noalias fast_gamma = + (fast_gamma_t *) malloc((size_t) ntypes2 * (nr + 1) * sizeof(fast_gamma_t)); + for (i = 0; i < ntypes; i++) + for (j = 0; j < ntypes; j++) { + auto *_noalias tab = &fast_gamma[i * ntypes * nr + j * nr]; + if (type2rhor[i + 1][j + 1] >= 0) { + for (int m = 1; m <= nr; m++) { + tab[m].rhor4i = rhor_spline[type2rhor[i + 1][j + 1]][m][2]; + tab[m].rhor5i = rhor_spline[type2rhor[i + 1][j + 1]][m][1]; + tab[m].rhor6i = rhor_spline[type2rhor[i + 1][j + 1]][m][0]; + } + } + if (type2rhor[j + 1][i + 1] >= 0) { + for (int m = 1; m <= nr; m++) { + tab[m].rhor4j = rhor_spline[type2rhor[j + 1][i + 1]][m][2]; + tab[m].rhor5j = rhor_spline[type2rhor[j + 1][i + 1]][m][1]; + tab[m].rhor6j = rhor_spline[type2rhor[j + 1][i + 1]][m][0]; + tab[m].z2r6 = z2r_spline[type2z2r[i + 1][j + 1]][m][0]; + } + } + if (type2z2r[i + 1][j + 1] >= 0) { + for (int m = 1; m <= nr; m++) { + tab[m].z2r0 = z2r_spline[type2z2r[i + 1][j + 1]][m][6]; + tab[m].z2r1 = z2r_spline[type2z2r[i + 1][j + 1]][m][5]; + tab[m].z2r2 = z2r_spline[type2z2r[i + 1][j + 1]][m][4]; + tab[m].z2r3 = z2r_spline[type2z2r[i + 1][j + 1]][m][3]; + tab[m].z2r4 = z2r_spline[type2z2r[i + 1][j + 1]][m][2]; + tab[m].z2r5 = z2r_spline[type2z2r[i + 1][j + 1]][m][1]; + tab[m].z2r6 = z2r_spline[type2z2r[i + 1][j + 1]][m][0]; + } } } - if (type2rhor[j+1][i+1] >= 0) { - for (int m = 1; m <= nr; m++) { - tab[m].rhor4j = rhor_spline[type2rhor[j+1][i+1]][m][2]; - tab[m].rhor5j = rhor_spline[type2rhor[j+1][i+1]][m][1]; - tab[m].rhor6j = rhor_spline[type2rhor[j+1][i+1]][m][0]; - tab[m].z2r6 = z2r_spline[type2z2r[i+1][j+1]][m][0]; - } - } - if (type2z2r[i+1][j+1] >= 0) { - for (int m = 1; m <= nr; m++) { - tab[m].z2r0 = z2r_spline[type2z2r[i+1][j+1]][m][6]; - tab[m].z2r1 = z2r_spline[type2z2r[i+1][j+1]][m][5]; - tab[m].z2r2 = z2r_spline[type2z2r[i+1][j+1]][m][4]; - tab[m].z2r3 = z2r_spline[type2z2r[i+1][j+1]][m][3]; - tab[m].z2r4 = z2r_spline[type2z2r[i+1][j+1]][m][2]; - tab[m].z2r5 = z2r_spline[type2z2r[i+1][j+1]][m][1]; - tab[m].z2r6 = z2r_spline[type2z2r[i+1][j+1]][m][0]; - } - } - } - auto * _noalias tabss = fast_gamma; + auto *_noalias tabss = fast_gamma; // zero out density if (NEWTON_PAIR) { int m = nlocal + atom->nghost; for (i = 0; i < m; i++) rho[i] = 0.0; - } else for (i = 0; i < nlocal; i++) rho[i] = 0.0; + } else + for (i = 0; i < nlocal; i++) rho[i] = 0.0; // rho = density at each atom // loop over neighbors of my atoms @@ -184,11 +194,11 @@ void PairEAMOpt::eval() double ytmp = xx[i].y; double ztmp = xx[i].z; itype = type[i] - 1; - int* _noalias jlist = firstneigh[i]; + int *_noalias jlist = firstneigh[i]; jnum = numneigh[i]; double tmprho = rho[i]; - auto * _noalias tabeighti = &tabeight[itype*ntypes*nr]; + auto *_noalias tabeighti = &tabeight[itype * ntypes * nr]; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; @@ -197,26 +207,24 @@ void PairEAMOpt::eval() double delx = xtmp - xx[j].x; double dely = ytmp - xx[j].y; double delz = ztmp - xx[j].z; - double rsq = delx*delx + dely*dely + delz*delz; + double rsq = delx * delx + dely * dely + delz * delz; if (rsq < tmp_cutforcesq) { jtype = type[j] - 1; - double p = sqrt(rsq)*tmp_rdr; - if ((int)p <= nr2) { - int m = (int)p + 1; - p -= (double)((int)p); - fast_alpha_t& a = tabeighti[jtype*nr+m]; - tmprho += ((a.rhor3j*p+a.rhor2j)*p+a.rhor1j)*p+a.rhor0j; + double p = sqrt(rsq) * tmp_rdr; + if ((int) p <= nr2) { + int m = (int) p + 1; + p -= (double) ((int) p); + fast_alpha_t &a = tabeighti[jtype * nr + m]; + tmprho += ((a.rhor3j * p + a.rhor2j) * p + a.rhor1j) * p + a.rhor0j; if (NEWTON_PAIR || j < nlocal) { - rho[j] += ((a.rhor3i*p+a.rhor2i)*p+a.rhor1i)*p+a.rhor0i; + rho[j] += ((a.rhor3i * p + a.rhor2i) * p + a.rhor1i) * p + a.rhor0i; } } else { - fast_alpha_t& a = tabeighti[jtype*nr+nr1]; - tmprho += a.rhor3j+a.rhor2j+a.rhor1j+a.rhor0j; - if (NEWTON_PAIR || j < nlocal) { - rho[j] += a.rhor3i+a.rhor2i+a.rhor1i+a.rhor0i; - } + fast_alpha_t &a = tabeighti[jtype * nr + nr1]; + tmprho += a.rhor3j + a.rhor2j + a.rhor1j + a.rhor0j; + if (NEWTON_PAIR || j < nlocal) { rho[j] += a.rhor3i + a.rhor2i + a.rhor1i + a.rhor0i; } } } } @@ -234,16 +242,16 @@ void PairEAMOpt::eval() for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - double p = rho[i]*rdrho + 1.0; - int m = static_cast (p); - m = MAX(1,MIN(m,nrho-1)); + double p = rho[i] * rdrho + 1.0; + int m = static_cast(p); + m = MAX(1, MIN(m, nrho - 1)); p -= m; - p = MIN(p,1.0); + p = MIN(p, 1.0); coeff = frho_spline[type2frho[type[i]]][m]; - fp[i] = (coeff[0]*p + coeff[1])*p + coeff[2]; + fp[i] = (coeff[0] * p + coeff[1]) * p + coeff[2]; if (EFLAG) { - double phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; - if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax); + double phi = ((coeff[3] * p + coeff[4]) * p + coeff[5]) * p + coeff[6]; + if (rho[i] > rhomax) phi += fp[i] * (rho[i] - rhomax); phi *= scale[type[i]][type[i]]; if (eflag_global) eng_vdwl += phi; if (eflag_atom) eatom[i] += phi; @@ -264,15 +272,15 @@ void PairEAMOpt::eval() double ytmp = xx[i].y; double ztmp = xx[i].z; int itype1 = type[i] - 1; - int* _noalias jlist = firstneigh[i]; + int *_noalias jlist = firstneigh[i]; jnum = numneigh[i]; double tmpfx = 0.0; double tmpfy = 0.0; double tmpfz = 0.0; - auto * _noalias tabssi = &tabss[itype1*ntypes*nr]; - double* _noalias scale_i = scale[itype1+1]+1; + auto *_noalias tabssi = &tabss[itype1 * ntypes * nr]; + double *_noalias scale_i = scale[itype1 + 1] + 1; numforce[i] = 0; for (jj = 0; jj < jnum; jj++) { @@ -282,29 +290,29 @@ void PairEAMOpt::eval() double delx = xtmp - xx[j].x; double dely = ytmp - xx[j].y; double delz = ztmp - xx[j].z; - double rsq = delx*delx + dely*dely + delz*delz; + double rsq = delx * delx + dely * dely + delz * delz; if (rsq < tmp_cutforcesq) { ++numforce[i]; jtype = type[j] - 1; double r = sqrt(rsq); - double rhoip,rhojp,z2,z2p; - double p = r*tmp_rdr; - if ((int)p <= nr2) { + double rhoip, rhojp, z2, z2p; + double p = r * tmp_rdr; + if ((int) p <= nr2) { int m = (int) p + 1; - m = MIN(m,nr-1); - p -= (double)((int) p); - p = MIN(p,1.0); + m = MIN(m, nr - 1); + p -= (double) ((int) p); + p = MIN(p, 1.0); - fast_gamma_t& a = tabssi[jtype*nr+m]; - rhoip = (a.rhor6i*p + a.rhor5i)*p + a.rhor4i; - rhojp = (a.rhor6j*p + a.rhor5j)*p + a.rhor4j; - z2 = ((a.z2r3*p + a.z2r2)*p + a.z2r1)*p + a.z2r0; - z2p = (a.z2r6*p + a.z2r5)*p + a.z2r4; + fast_gamma_t &a = tabssi[jtype * nr + m]; + rhoip = (a.rhor6i * p + a.rhor5i) * p + a.rhor4i; + rhojp = (a.rhor6j * p + a.rhor5j) * p + a.rhor4j; + z2 = ((a.z2r3 * p + a.z2r2) * p + a.z2r1) * p + a.z2r0; + z2p = (a.z2r6 * p + a.z2r5) * p + a.z2r4; } else { - fast_gamma_t& a = tabssi[jtype*nr+nr1]; + fast_gamma_t &a = tabssi[jtype * nr + nr1]; rhoip = a.rhor6i + a.rhor5i + a.rhor4i; rhojp = a.rhor6j + a.rhor5j + a.rhor4j; z2 = a.z2r3 + a.z2r2 + a.z2r1 + a.z2r0; @@ -322,25 +330,24 @@ void PairEAMOpt::eval() // hence embed' = Fi(sum rho_ij) rhojp + Fj(sum rho_ji) rhoip // scale factor can be applied by thermodynamic integration - double recip = 1.0/r; - double phi = z2*recip; - double phip = z2p*recip - phi*recip; - double psip = fp[i]*rhojp + fp[j]*rhoip + phip; - double fpair = -scale_i[jtype]*psip*recip; + double recip = 1.0 / r; + double phi = z2 * recip; + double phip = z2p * recip - phi * recip; + double psip = fp[i] * rhojp + fp[j] * rhoip + phip; + double fpair = -scale_i[jtype] * psip * recip; - tmpfx += delx*fpair; - tmpfy += dely*fpair; - tmpfz += delz*fpair; + tmpfx += delx * fpair; + tmpfy += dely * fpair; + tmpfz += delz * fpair; if (NEWTON_PAIR || j < nlocal) { - ff[j].x -= delx*fpair; - ff[j].y -= dely*fpair; - ff[j].z -= delz*fpair; + ff[j].x -= delx * fpair; + ff[j].y -= dely * fpair; + ff[j].z -= delz * fpair; } - if (EFLAG) evdwl = scale_i[jtype]*phi; + if (EFLAG) evdwl = scale_i[jtype] * phi; - if (EVFLAG) ev_tally(i,j,nlocal,NEWTON_PAIR, - evdwl,0.0,fpair,delx,dely,delz); + if (EVFLAG) ev_tally(i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, dely, delz); } } @@ -349,8 +356,10 @@ void PairEAMOpt::eval() ff[i].z += tmpfz; } - free(fast_alpha); fast_alpha = nullptr; - free(fast_gamma); fast_gamma = nullptr; + free(fast_alpha); + fast_alpha = nullptr; + free(fast_gamma); + fast_gamma = nullptr; if (vflag_fdotr) virial_fdotr_compute(); } diff --git a/src/PHONON/fix_phonon.cpp b/src/PHONON/fix_phonon.cpp index b08f005d87..6b5294d308 100644 --- a/src/PHONON/fix_phonon.cpp +++ b/src/PHONON/fix_phonon.cpp @@ -126,6 +126,8 @@ FixPhonon::FixPhonon(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) surf2tag.clear(); // get the mapping between lattice indices and atom IDs + + atom->map_init(); readmap(); delete[] mapfile; if (nucell == 1) nasr = MIN(1,nasr); diff --git a/src/Purge.list b/src/Purge.list index 5f7182d5fd..1d2cdcf06b 100644 --- a/src/Purge.list +++ b/src/Purge.list @@ -51,6 +51,9 @@ lmpinstalledpkgs.h lmpgitversion.h mliap_model_python_couple.cpp mliap_model_python_couple.h +# removed on 29 March 2023 +fix_latte.cpp +fix_latte.h # renamed on 23 February 2023 fix_pimd.cpp fix_pimd.h diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index eaf4dfd0ec..784c163f70 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -1358,7 +1358,7 @@ void FixBondReact::superimpose_algorithm() int hang_catch = 0; - while (!(status == ACCEPT || status == REJECT)) { + while (status != ACCEPT && status != REJECT) { for (int i = 0; i < max_natoms; i++) { pioneers[i] = 0; @@ -4176,7 +4176,7 @@ void FixBondReact::ReadConstraints(char *line, int myrxn) tmp[3] = 182.0; rv = sscanf(line,"%*s %s %s %s %s %lg %lg %lg %lg",strargs[0],strargs[1], strargs[2],strargs[3],&tmp[0],&tmp[1],&tmp[2],&tmp[3]); - if (!(rv == 6 || rv == 8)) error->one(FLERR, "Dihedral constraint is incorrectly formatted"); + if (rv != 6 && rv != 8) error->one(FLERR, "Dihedral constraint is incorrectly formatted"); readID(strargs[0], i, myrxn, 0); readID(strargs[1], i, myrxn, 1); readID(strargs[2], i, myrxn, 2); @@ -4198,7 +4198,7 @@ void FixBondReact::ReadConstraints(char *line, int myrxn) constraints[i][myrxn].type = RMSD; strcpy(strargs[0],"0"); rv = sscanf(line,"%*s %lg %s",&tmp[0],strargs[0]); - if (!(rv == 1 || rv == 2)) error->one(FLERR, "RMSD constraint is incorrectly formatted"); + if (rv != 1 && rv != 2) error->one(FLERR, "RMSD constraint is incorrectly formatted"); constraints[i][myrxn].par[0] = tmp[0]; // RMSDmax constraints[i][myrxn].id[0] = -1; // optional molecule fragment if (isalpha(strargs[0][0])) { diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp index 29441cd4b3..92bca99ae0 100644 --- a/src/REAXFF/fix_reaxff_species.cpp +++ b/src/REAXFF/fix_reaxff_species.cpp @@ -28,11 +28,13 @@ #include "fix_ave_atom.h" #include "force.h" #include "group.h" +#include "input.h" #include "memory.h" #include "modify.h" #include "neigh_list.h" #include "neighbor.h" #include "update.h" +#include "variable.h" #include "pair_reaxff.h" #include "reaxff_defs.h" @@ -239,7 +241,15 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : // rate limit when deleting molecules } else if (strcmp(arg[iarg], "delete_rate_limit") == 0) { if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "fix reaxff/species delete_rate_limit", error); - delete_Nlimit = utils::numeric(FLERR, arg[iarg+1], false, lmp); + delete_Nlimit_varid = -1; + if (strncmp(arg[iarg+1],"v_",2) == 0) { + delete_Nlimit_varname = &arg[iarg+1][2]; + delete_Nlimit_varid = input->variable->find(delete_Nlimit_varname.c_str()); + if (delete_Nlimit_varid < 0) + error->all(FLERR,"Fix reaxff/species: Variable name {} does not exist",delete_Nlimit_varname); + if (!input->variable->equalstyle(delete_Nlimit_varid)) + error->all(FLERR,"Fix reaxff/species: Variable {} is not equal-style",delete_Nlimit_varname); + } else delete_Nlimit = utils::numeric(FLERR, arg[iarg+1], false, lmp); delete_Nsteps = utils::numeric(FLERR, arg[iarg+2], false, lmp); iarg += 3; // position of molecules @@ -280,7 +290,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : if (delflag && specieslistflag && masslimitflag) error->all(FLERR, "Incompatible combination fix reaxff/species command options"); - if (delete_Nlimit > 0) { + if (delete_Nsteps > 0) { if (lmp->citeme) lmp->citeme->add(cite_reaxff_species_delete); memory->create(delete_Tcount,delete_Nsteps,"reaxff/species:delete_Tcount"); @@ -378,6 +388,15 @@ void FixReaxFFSpecies::init() f_SPECBOND = dynamic_cast(modify->add_fix(fixcmd)); setupflag = 1; } + + // check for valid variable name for delete Nlimit keyword + if (delete_Nsteps > 0) { + delete_Nlimit_varid = input->variable->find(delete_Nlimit_varname.c_str()); + if (delete_Nlimit_varid < 0) + error->all(FLERR,"Fix reaxff/species: Variable name {} does not exist",delete_Nlimit_varname); + if (!input->variable->equalstyle(delete_Nlimit_varid)) + error->all(FLERR,"Fix reaxff/species: Variable {} is not equal-style",delete_Nlimit_varname); + } } /* ---------------------------------------------------------------------- */ @@ -407,7 +426,7 @@ void FixReaxFFSpecies::Output_ReaxFF_Bonds(bigint ntimestep, FILE * /*fp*/) if (ntimestep != nvalid) { // push back delete_Tcount on every step - if (delete_Nlimit > 0) + if (delete_Nsteps > 0) for (int i = delete_Nsteps-1; i > 0; i--) delete_Tcount[i] = delete_Tcount[i-1]; return; @@ -864,9 +883,11 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec) { int ndeletions; int headroom = -1; - if (delete_Nlimit > 0) { + if (delete_Nsteps > 0) { if (delete_Tcount[delete_Nsteps-1] == -1) return; ndeletions = delete_Tcount[0] - delete_Tcount[delete_Nsteps-1]; + if (delete_Nlimit_varid > -1) + delete_Nlimit = input->variable->compute_equal(delete_Nlimit_varid); headroom = MAX(0, delete_Nlimit - ndeletions); if (headroom == 0) return; } @@ -907,7 +928,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec) memory->create(molrange,Nmole,"reaxff/species:molrange"); for (m = 0; m < Nmole; m++) molrange[m] = m + 1; - if (delete_Nlimit > 0) { + if (delete_Nsteps > 0) { // shuffle index when using rate_limit, in case order is biased if (comm->me == 0) std::shuffle(&molrange[0],&molrange[Nmole], park_rng); @@ -1041,7 +1062,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec) // push back delete_Tcount on every step - if (delete_Nlimit > 0) { + if (delete_Nsteps > 0) { for (i = delete_Nsteps-1; i > 0; i--) delete_Tcount[i] = delete_Tcount[i-1]; delete_Tcount[0] += this_delete_Tcount; diff --git a/src/REAXFF/fix_reaxff_species.h b/src/REAXFF/fix_reaxff_species.h index 329e17145b..27efa0f915 100644 --- a/src/REAXFF/fix_reaxff_species.h +++ b/src/REAXFF/fix_reaxff_species.h @@ -60,7 +60,9 @@ class FixReaxFFSpecies : public Fix { FILE *fp, *pos, *fdel; int eleflag, posflag, multipos, padflag, setupflag; int delflag, specieslistflag, masslimitflag; - int delete_Nlimit, delete_Nsteps, *delete_Tcount; + int delete_Nlimit, delete_Nlimit_varid; + std::string delete_Nlimit_varname; + int delete_Nsteps, *delete_Tcount; double massmin, massmax; int singlepos_opened, multipos_opened, del_opened; char *ele, **eletype, *filepos, *filedel; diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp index 1ef3019b92..f2962d9b9d 100644 --- a/src/REPLICA/fix_neb.cpp +++ b/src/REPLICA/fix_neb.cpp @@ -804,7 +804,7 @@ Calculate ideal positions for parallel "ideal" or "equal" void FixNEB::calculate_ideal_positions() { // Skip unless "ideal" or "equal" - if (!((neb_mode == IDEAL) || (neb_mode == EQUAL))) return; + if ((neb_mode != IDEAL) && (neb_mode != EQUAL)) return; double lentot, lenuntilClimber; double meanDist, meanDistBeforeClimber, meanDistAfterClimber; diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index 94b1f860bd..630427b690 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -44,7 +44,7 @@ enum { DEFAULT, TERSE, VERBOSE }; /* ---------------------------------------------------------------------- */ -NEB::NEB(LAMMPS *lmp) : Command(lmp), all(nullptr), rdist(nullptr) {} +NEB::NEB(LAMMPS *lmp) : Command(lmp), fp(nullptr), all(nullptr), rdist(nullptr) {} /* ---------------------------------------------------------------------- internal NEB constructor, called from TAD @@ -52,7 +52,8 @@ NEB::NEB(LAMMPS *lmp) : Command(lmp), all(nullptr), rdist(nullptr) {} NEB::NEB(LAMMPS *lmp, double etol_in, double ftol_in, int n1steps_in, int n2steps_in, int nevery_in, double *buf_init, double *buf_final) : - Command(lmp), fp(nullptr), all(nullptr), rdist(nullptr) + Command(lmp), + fp(nullptr), all(nullptr), rdist(nullptr) { double delx, dely, delz; @@ -170,14 +171,14 @@ void NEB::command(int narg, char **arg) } else if (strcmp(arg[iarg], "verbosity") == 0) { if (iarg + 2 > narg) error->universe_all(FLERR, "Illegal NEB verbosity command: missing arguments"); - if (strcmp(arg[iarg+1], "verbose") == 0) + if (strcmp(arg[iarg + 1], "verbose") == 0) print_mode = VERBOSE; - else if (strcmp(arg[iarg+1], "default") == 0) + else if (strcmp(arg[iarg + 1], "default") == 0) print_mode = DEFAULT; - else if (strcmp(arg[iarg+1], "terse") == 0) + else if (strcmp(arg[iarg + 1], "terse") == 0) print_mode = TERSE; else - error->universe_all(FLERR, fmt::format("Unknown NEB verbosity option {}", arg[iarg+1])); + error->universe_all(FLERR, fmt::format("Unknown NEB verbosity option {}", arg[iarg + 1])); iarg += 2; } else error->universe_all(FLERR, fmt::format("Unknown NEB command keyword: {}", arg[iarg])); diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp index 0027b537ee..5a85902609 100644 --- a/src/RIGID/fix_rattle.cpp +++ b/src/RIGID/fix_rattle.cpp @@ -831,10 +831,10 @@ bool FixRattle::check2(double **v, int m, bool checkr, bool checkv) domain->minimum_image(r01); MathExtra::sub3(v[i1],v[i0],v01); - stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol)); + stat = !checkr || (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) <= tol); if (!stat) error->one(FLERR,"Coordinate constraints are not satisfied up to desired tolerance "); - stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol)); + stat = !checkv || (fabs(MathExtra::dot3(r01,v01)) <= tol); if (!stat) error->one(FLERR,"Velocity constraints are not satisfied up to desired tolerance "); return stat; } @@ -863,12 +863,12 @@ bool FixRattle::check3(double **v, int m, bool checkr, bool checkv) MathExtra::sub3(v[i1],v[i0],v01); MathExtra::sub3(v[i2],v[i0],v02); - stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol || - fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol)); + stat = !checkr || (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) <= tol && + fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) <= tol); if (!stat) error->one(FLERR,"Coordinate constraints are not satisfied up to desired tolerance "); - stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol || - fabs(MathExtra::dot3(r02,v02)) > tol)); + stat = !checkv || (fabs(MathExtra::dot3(r01,v01)) <= tol && + fabs(MathExtra::dot3(r02,v02)) <= tol); if (!stat) error->one(FLERR,"Velocity constraints are not satisfied up to desired tolerance "); return stat; } @@ -901,14 +901,14 @@ bool FixRattle::check4(double **v, int m, bool checkr, bool checkv) MathExtra::sub3(v[i2],v[i0],v02); MathExtra::sub3(v[i3],v[i0],v03); - stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol || - fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol || - fabs(sqrt(MathExtra::dot3(r03,r03))-bond3) > tol)); + stat = !checkr || (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) <= tol && + fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) <= tol && + fabs(sqrt(MathExtra::dot3(r03,r03))-bond3) <= tol); if (!stat) error->one(FLERR,"Coordinate constraints are not satisfied up to desired tolerance "); - stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol || - fabs(MathExtra::dot3(r02,v02)) > tol || - fabs(MathExtra::dot3(r03,v03)) > tol)); + stat = !checkv || (fabs(MathExtra::dot3(r01,v01)) <= tol && + fabs(MathExtra::dot3(r02,v02)) <= tol && + fabs(MathExtra::dot3(r03,v03)) <= tol); if (!stat) error->one(FLERR,"Velocity constraints are not satisfied up to desired tolerance "); return stat; } @@ -944,7 +944,7 @@ bool FixRattle::check3angle(double **v, int m, bool checkr, bool checkv) double db2 = fabs(sqrt(MathExtra::dot3(r02,r02))-bond2); double db12 = fabs(sqrt(MathExtra::dot3(r12,r12))-bond12); - stat = !(checkr && (db1 > tol || db2 > tol || db12 > tol)); + stat = !checkr || (db1 <= tol && db2 <= tol && db12 <= tol); if (derr_max < db1/bond1) derr_max = db1/bond1; if (derr_max < db2/bond2) derr_max = db2/bond2; @@ -962,7 +962,7 @@ bool FixRattle::check3angle(double **v, int m, bool checkr, bool checkv) if (verr_max < dv2) verr_max = dv2; if (verr_max < dv12) verr_max = dv12; - stat = !(checkv && (dv1 > tol || dv2 > tol || dv12> tol)); + stat = !checkv || (dv1 <= tol && dv2 <= tol && dv12<= tol); #if RATTLE_RAISE_ERROR if (!stat) error->one(FLERR,"Velocity constraints are not satisfied up to desired tolerance!"); diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index 4714583cbf..df49d84439 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -2523,9 +2523,17 @@ int FixRigid::pack_exchange(int i, double *buf) buf[2] = displace[i][0]; buf[3] = displace[i][1]; buf[4] = displace[i][2]; - if (!extended) return 5; + + // must also pack vatom if per-atom virial calculated on this timestep + // since vatom is calculated before and after atom migration int m = 5; + if (vflag_atom) + for (int k = 0; k < 6; k++) + buf[m++] = vatom[i][k]; + + if (!extended) return m; + buf[m++] = eflags[i]; for (int j = 0; j < orientflag; j++) buf[m++] = orient[i][j]; @@ -2535,13 +2543,6 @@ int FixRigid::pack_exchange(int i, double *buf) buf[m++] = dorient[i][2]; } - // must also pack vatom if per-atom virial calculated on this timestep - // since vatom is calculated before and after atom migration - - if (vflag_atom) - for (int k = 0; k < 6; k++) - buf[m++] = vatom[i][k]; - return m; } @@ -2556,9 +2557,17 @@ int FixRigid::unpack_exchange(int nlocal, double *buf) displace[nlocal][0] = buf[2]; displace[nlocal][1] = buf[3]; displace[nlocal][2] = buf[4]; - if (!extended) return 5; + + // must also unpack vatom if per-atom virial calculated on this timestep + // since vatom is calculated before and after atom migration int m = 5; + if (vflag_atom) + for (int k = 0; k < 6; k++) + vatom[nlocal][k] = buf[m++]; + + if (!extended) return m; + eflags[nlocal] = static_cast (buf[m++]); for (int j = 0; j < orientflag; j++) orient[nlocal][j] = buf[m++]; @@ -2568,13 +2577,6 @@ int FixRigid::unpack_exchange(int nlocal, double *buf) dorient[nlocal][2] = buf[m++]; } - // must also unpack vatom if per-atom virial calculated on this timestep - // since vatom is calculated before and after atom migration - - if (vflag_atom) - for (int k = 0; k < 6; k++) - vatom[nlocal][k] = buf[m++]; - return m; } diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp index f0bfa1f50a..8d4c015f96 100644 --- a/src/RIGID/fix_rigid_nh_small.cpp +++ b/src/RIGID/fix_rigid_nh_small.cpp @@ -551,7 +551,7 @@ void FixRigidNHSmall::initial_integrate(int vflag) // forward communicate updated info of all bodies commflag = INITIAL; - comm->forward_comm(this,26); + comm->forward_comm(this,29); // accumulate translational and rotational kinetic energies diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index fb4ddfa221..6cd624c755 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -31,15 +31,15 @@ #include "respa.h" #include "update.h" -#include #include +#include #include using namespace LAMMPS_NS; using namespace FixConst; using namespace MathConst; -#define RVOUS 1 // 0 for irregular, 1 for all2all +#define RVOUS 1 // 0 for irregular, 1 for all2all static constexpr double BIG = 1.0e20; static constexpr double MASSDELTA = 0.1; @@ -47,15 +47,15 @@ static constexpr double MASSDELTA = 0.1; /* ---------------------------------------------------------------------- */ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), bond_flag(nullptr), angle_flag(nullptr), - type_flag(nullptr), mass_list(nullptr), bond_distance(nullptr), angle_distance(nullptr), - loop_respa(nullptr), step_respa(nullptr), x(nullptr), v(nullptr), f(nullptr), ftmp(nullptr), - vtmp(nullptr), mass(nullptr), rmass(nullptr), type(nullptr), shake_flag(nullptr), - shake_atom(nullptr), shake_type(nullptr), xshake(nullptr), nshake(nullptr), list(nullptr), - b_count(nullptr), b_count_all(nullptr), b_ave(nullptr), b_max(nullptr), b_min(nullptr), - b_ave_all(nullptr), b_max_all(nullptr), b_min_all(nullptr), a_count(nullptr), - a_count_all(nullptr), a_ave(nullptr), a_max(nullptr), a_min(nullptr), a_ave_all(nullptr), - a_max_all(nullptr), a_min_all(nullptr), atommols(nullptr), onemols(nullptr) + Fix(lmp, narg, arg), bond_flag(nullptr), angle_flag(nullptr), type_flag(nullptr), + mass_list(nullptr), bond_distance(nullptr), angle_distance(nullptr), loop_respa(nullptr), + step_respa(nullptr), x(nullptr), v(nullptr), f(nullptr), ftmp(nullptr), vtmp(nullptr), + mass(nullptr), rmass(nullptr), type(nullptr), shake_flag(nullptr), shake_atom(nullptr), + shake_type(nullptr), xshake(nullptr), nshake(nullptr), list(nullptr), closest_list(nullptr), + b_count(nullptr), b_count_all(nullptr), b_ave(nullptr), b_max(nullptr), b_min(nullptr), + b_ave_all(nullptr), b_max_all(nullptr), b_min_all(nullptr), a_count(nullptr), + a_count_all(nullptr), a_ave(nullptr), a_max(nullptr), a_min(nullptr), a_ave_all(nullptr), + a_max_all(nullptr), a_min_all(nullptr), atommols(nullptr), onemols(nullptr) { energy_global_flag = energy_peratom_flag = 1; virial_global_flag = virial_peratom_flag = 1; @@ -76,7 +76,7 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) : molecular = atom->molecular; if (molecular == Atom::ATOMIC) - error->all(FLERR,"Cannot use fix {} with non-molecular system", style); + error->all(FLERR, "Cannot use fix {} with non-molecular system", style); // perform initial allocation of atom-based arrays // register with Atom class @@ -97,13 +97,13 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) : comm_forward = 3; // parse SHAKE args - auto mystyle = fmt::format("fix {}",style); + auto mystyle = fmt::format("fix {}", style); - if (narg < 8) utils::missing_cmd_args(FLERR,mystyle, error); + if (narg < 8) utils::missing_cmd_args(FLERR, mystyle, error); - tolerance = utils::numeric(FLERR,arg[3],false,lmp); - max_iter = utils::inumeric(FLERR,arg[4],false,lmp); - output_every = utils::inumeric(FLERR,arg[5],false,lmp); + tolerance = utils::numeric(FLERR, arg[3], false, lmp); + max_iter = utils::inumeric(FLERR, arg[4], false, lmp); + output_every = utils::inumeric(FLERR, arg[5], false, lmp); // parse SHAKE args for bond and angle types // will be used by find_clusters @@ -111,11 +111,11 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) : // store args for "m" in list of length nmass for looping over // for "m" verify that atom masses have been set - bond_flag = new int[atom->nbondtypes+1]; + bond_flag = new int[atom->nbondtypes + 1]; for (int i = 1; i <= atom->nbondtypes; i++) bond_flag[i] = 0; - angle_flag = new int[atom->nangletypes+1]; + angle_flag = new int[atom->nangletypes + 1]; for (int i = 1; i <= atom->nangletypes; i++) angle_flag[i] = 0; - type_flag = new int[atom->ntypes+1]; + type_flag = new int[atom->ntypes + 1]; for (int i = 1; i <= atom->ntypes; i++) type_flag[i] = 0; mass_list = new double[atom->ntypes]; nmass = 0; @@ -244,6 +244,7 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) : maxlist = 0; list = nullptr; + closest_list = nullptr; } /* ---------------------------------------------------------------------- */ @@ -319,6 +320,7 @@ FixShake::~FixShake() } memory->destroy(list); + memory->destroy(closest_list); } /* ---------------------------------------------------------------------- */ @@ -546,6 +548,8 @@ void FixShake::pre_neighbor() maxlist = nlocal; memory->destroy(list); memory->create(list,maxlist,"shake:list"); + memory->destroy(closest_list); + memory->create(closest_list,maxlist,4,"shake:closest_list"); } // build list of SHAKE clusters I compute @@ -560,7 +564,14 @@ void FixShake::pre_neighbor() if (atom1 == -1 || atom2 == -1) error->one(FLERR,"Shake atoms {} {} missing on proc {} at step {}",shake_atom[i][0], shake_atom[i][1],comm->me,update->ntimestep); - if (i <= atom1 && i <= atom2) list[nlist++] = i; + atom1 = domain->closest_image(i, atom1); + atom2 = domain->closest_image(i, atom2); + if (i <= atom1 && i <= atom2) { + list[nlist] = i; + closest_list[nlist][0] = atom1; + closest_list[nlist][1] = atom2; + nlist++; + } } else if (shake_flag[i] % 2 == 1) { atom1 = atom->map(shake_atom[i][0]); atom2 = atom->map(shake_atom[i][1]); @@ -569,7 +580,16 @@ void FixShake::pre_neighbor() error->one(FLERR,"Shake atoms {} {} {} missing on proc {} at step {}",shake_atom[i][0], shake_atom[i][1],shake_atom[i][2], comm->me,update->ntimestep); - if (i <= atom1 && i <= atom2 && i <= atom3) list[nlist++] = i; + atom1 = domain->closest_image(i, atom1); + atom2 = domain->closest_image(i, atom2); + atom3 = domain->closest_image(i, atom3); + if (i <= atom1 && i <= atom2 && i <= atom3) { + list[nlist] = i; + closest_list[nlist][0] = atom1; + closest_list[nlist][1] = atom2; + closest_list[nlist][2] = atom3; + nlist++; + } } else { atom1 = atom->map(shake_atom[i][0]); atom2 = atom->map(shake_atom[i][1]); @@ -579,8 +599,18 @@ void FixShake::pre_neighbor() error->one(FLERR,"Shake atoms {} {} {} {} missing on proc {} at step {}",shake_atom[i][0], shake_atom[i][1],shake_atom[i][2], shake_atom[i][3],comm->me,update->ntimestep); - if (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4) - list[nlist++] = i; + atom1 = domain->closest_image(i, atom1); + atom2 = domain->closest_image(i, atom2); + atom3 = domain->closest_image(i, atom3); + atom4 = domain->closest_image(i, atom4); + if (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4) { + list[nlist] = i; + closest_list[nlist][0] = atom1; + closest_list[nlist][1] = atom2; + closest_list[nlist][2] = atom3; + closest_list[nlist][3] = atom4; + nlist++; + } } } } @@ -597,7 +627,7 @@ void FixShake::post_force(int vflag) // communicate results if necessary unconstrained_update(); - if (comm->nprocs > 1) comm->forward_comm(this); + comm->forward_comm(this); // virial setup @@ -610,10 +640,10 @@ void FixShake::post_force(int vflag) int m; for (int i = 0; i < nlist; i++) { m = list[i]; - if (shake_flag[m] == 2) shake(m); - else if (shake_flag[m] == 3) shake3(m); - else if (shake_flag[m] == 4) shake4(m); - else shake3angle(m); + if (shake_flag[m] == 2) shake(i); + else if (shake_flag[m] == 3) shake3(i); + else if (shake_flag[m] == 4) shake4(i); + else shake3angle(i); } // store vflag for coordinate_constraints_end_of_step() @@ -643,7 +673,7 @@ void FixShake::post_force_respa(int vflag, int ilevel, int iloop) // communicate results if necessary unconstrained_update_respa(ilevel); - if (comm->nprocs > 1) comm->forward_comm(this); + comm->forward_comm(this); // virial setup only needed on last iteration of innermost level // and if pressure is requested @@ -658,10 +688,10 @@ void FixShake::post_force_respa(int vflag, int ilevel, int iloop) int m; for (int i = 0; i < nlist; i++) { m = list[i]; - if (shake_flag[m] == 2) shake(m); - else if (shake_flag[m] == 3) shake3(m); - else if (shake_flag[m] == 4) shake4(m); - else shake3angle(m); + if (shake_flag[m] == 2) shake(i); + else if (shake_flag[m] == 3) shake3(i); + else if (shake_flag[m] == 4) shake4(i); + else shake3angle(i); } // store vflag for coordinate_constraints_end_of_step() @@ -705,18 +735,18 @@ void FixShake::min_post_force(int vflag) for (int i = 0; i < nlist; i++) { int m = list[i]; if (shake_flag[m] == 2) { - bond_force(shake_atom[m][0], shake_atom[m][1], bond_distance[shake_type[m][0]]); + bond_force(closest_list[i][0], closest_list[i][1], bond_distance[shake_type[m][0]]); } else if (shake_flag[m] == 3) { - bond_force(shake_atom[m][0], shake_atom[m][1], bond_distance[shake_type[m][0]]); - bond_force(shake_atom[m][0], shake_atom[m][2], bond_distance[shake_type[m][1]]); + bond_force(closest_list[i][0], closest_list[i][1], bond_distance[shake_type[m][0]]); + bond_force(closest_list[i][0], closest_list[i][2], bond_distance[shake_type[m][1]]); } else if (shake_flag[m] == 4) { - bond_force(shake_atom[m][0], shake_atom[m][1], bond_distance[shake_type[m][0]]); - bond_force(shake_atom[m][0], shake_atom[m][2], bond_distance[shake_type[m][1]]); - bond_force(shake_atom[m][0], shake_atom[m][3], bond_distance[shake_type[m][2]]); + bond_force(closest_list[i][0], closest_list[i][1], bond_distance[shake_type[m][0]]); + bond_force(closest_list[i][0], closest_list[i][2], bond_distance[shake_type[m][1]]); + bond_force(closest_list[i][0], closest_list[i][3], bond_distance[shake_type[m][2]]); } else { - bond_force(shake_atom[m][0], shake_atom[m][1], bond_distance[shake_type[m][0]]); - bond_force(shake_atom[m][0], shake_atom[m][2], bond_distance[shake_type[m][1]]); - bond_force(shake_atom[m][1], shake_atom[m][2], angle_distance[shake_type[m][2]]); + bond_force(closest_list[i][0], closest_list[i][1], bond_distance[shake_type[m][0]]); + bond_force(closest_list[i][0], closest_list[i][2], bond_distance[shake_type[m][1]]); + bond_force(closest_list[i][1], closest_list[i][2], angle_distance[shake_type[m][2]]); } } } @@ -1737,37 +1767,36 @@ void FixShake::unconstrained_update_respa(int ilevel) } } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + calculate SHAKE constraint forces for size 2 cluster = single bond +------------------------------------------------------------------------- */ -void FixShake::shake(int m) +void FixShake::shake(int ilist) { - int nlist,list[2]; + int atomlist[2]; double v[6]; double invmass0,invmass1; // local atom IDs and constraint distances - int i0 = atom->map(shake_atom[m][0]); - int i1 = atom->map(shake_atom[m][1]); + int m = list[ilist]; + int i0 = closest_list[ilist][0]; + int i1 = closest_list[ilist][1]; double bond1 = bond_distance[shake_type[m][0]]; - // r01 = distance vec between atoms, with PBC + // r01 = distance vec between atoms double r01[3]; r01[0] = x[i0][0] - x[i1][0]; r01[1] = x[i0][1] - x[i1][1]; r01[2] = x[i0][2] - x[i1][2]; - domain->minimum_image(r01); - // s01 = distance vec after unconstrained update, with PBC - // use Domain::minimum_image_once(), not minimum_image() - // b/c xshake values might be huge, due to e.g. fix gcmc + // s01 = distance vec after unconstrained update double s01[3]; s01[0] = xshake[i0][0] - xshake[i1][0]; s01[1] = xshake[i0][1] - xshake[i1][1]; s01[2] = xshake[i0][2] - xshake[i1][2]; - domain->minimum_image_once(s01); // scalar distances between atoms @@ -1823,9 +1852,9 @@ void FixShake::shake(int m) } if (evflag) { - nlist = 0; - if (i0 < nlocal) list[nlist++] = i0; - if (i1 < nlocal) list[nlist++] = i1; + int count = 0; + if (i0 < nlocal) atomlist[count++] = i0; + if (i1 < nlocal) atomlist[count++] = i1; v[0] = lamda*r01[0]*r01[0]; v[1] = lamda*r01[1]*r01[1]; @@ -1837,55 +1866,52 @@ void FixShake::shake(int m) double fpairlist[] = {lamda}; double dellist[][3] = {{r01[0], r01[1], r01[2]}}; int pairlist[][2] = {{i0,i1}}; - v_tally(nlist,list,2.0,v,nlocal,1,pairlist,fpairlist,dellist); + v_tally(count,atomlist,2.0,v,nlocal,1,pairlist,fpairlist,dellist); } } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + calculate SHAKE constraint forces for size 3 cluster = two bonds +------------------------------------------------------------------------- */ -void FixShake::shake3(int m) +void FixShake::shake3(int ilist) { - int nlist,list[3]; + int atomlist[3]; double v[6]; double invmass0,invmass1,invmass2; // local atom IDs and constraint distances - int i0 = atom->map(shake_atom[m][0]); - int i1 = atom->map(shake_atom[m][1]); - int i2 = atom->map(shake_atom[m][2]); + int m = list[ilist]; + int i0 = closest_list[ilist][0]; + int i1 = closest_list[ilist][1]; + int i2 = closest_list[ilist][2]; double bond1 = bond_distance[shake_type[m][0]]; double bond2 = bond_distance[shake_type[m][1]]; - // r01,r02 = distance vec between atoms, with PBC + // r01,r02 = distance vec between atoms double r01[3]; r01[0] = x[i0][0] - x[i1][0]; r01[1] = x[i0][1] - x[i1][1]; r01[2] = x[i0][2] - x[i1][2]; - domain->minimum_image(r01); double r02[3]; r02[0] = x[i0][0] - x[i2][0]; r02[1] = x[i0][1] - x[i2][1]; r02[2] = x[i0][2] - x[i2][2]; - domain->minimum_image(r02); - // s01,s02 = distance vec after unconstrained update, with PBC - // use Domain::minimum_image_once(), not minimum_image() - // b/c xshake values might be huge, due to e.g. fix gcmc + // s01,s02 = distance vec after unconstrained update double s01[3]; s01[0] = xshake[i0][0] - xshake[i1][0]; s01[1] = xshake[i0][1] - xshake[i1][1]; s01[2] = xshake[i0][2] - xshake[i1][2]; - domain->minimum_image_once(s01); double s02[3]; s02[0] = xshake[i0][0] - xshake[i2][0]; s02[1] = xshake[i0][1] - xshake[i2][1]; s02[2] = xshake[i0][2] - xshake[i2][2]; - domain->minimum_image_once(s02); // scalar distances between atoms @@ -1998,10 +2024,10 @@ void FixShake::shake3(int m) } if (evflag) { - nlist = 0; - if (i0 < nlocal) list[nlist++] = i0; - if (i1 < nlocal) list[nlist++] = i1; - if (i2 < nlocal) list[nlist++] = i2; + int count = 0; + if (i0 < nlocal) atomlist[count++] = i0; + if (i1 < nlocal) atomlist[count++] = i1; + if (i2 < nlocal) atomlist[count++] = i2; v[0] = lamda01*r01[0]*r01[0] + lamda02*r02[0]*r02[0]; v[1] = lamda01*r01[1]*r01[1] + lamda02*r02[1]*r02[1]; @@ -2014,69 +2040,64 @@ void FixShake::shake3(int m) double dellist[][3] = {{r01[0], r01[1], r01[2]}, {r02[0], r02[1], r02[2]}}; int pairlist[][2] = {{i0,i1}, {i0,i2}}; - v_tally(nlist,list,3.0,v,nlocal,2,pairlist,fpairlist,dellist); + v_tally(count,atomlist,3.0,v,nlocal,2,pairlist,fpairlist,dellist); } } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + calculate SHAKE constraint forces for size 4 cluster = three bonds +------------------------------------------------------------------------- */ -void FixShake::shake4(int m) +void FixShake::shake4(int ilist) { - int nlist,list[4]; + int atomlist[4]; double v[6]; double invmass0,invmass1,invmass2,invmass3; // local atom IDs and constraint distances - int i0 = atom->map(shake_atom[m][0]); - int i1 = atom->map(shake_atom[m][1]); - int i2 = atom->map(shake_atom[m][2]); - int i3 = atom->map(shake_atom[m][3]); + int m = list[ilist]; + int i0 = closest_list[ilist][0]; + int i1 = closest_list[ilist][1]; + int i2 = closest_list[ilist][2]; + int i3 = closest_list[ilist][3]; double bond1 = bond_distance[shake_type[m][0]]; double bond2 = bond_distance[shake_type[m][1]]; double bond3 = bond_distance[shake_type[m][2]]; - // r01,r02,r03 = distance vec between atoms, with PBC + // r01,r02,r03 = distance vec between atoms double r01[3]; r01[0] = x[i0][0] - x[i1][0]; r01[1] = x[i0][1] - x[i1][1]; r01[2] = x[i0][2] - x[i1][2]; - domain->minimum_image(r01); double r02[3]; r02[0] = x[i0][0] - x[i2][0]; r02[1] = x[i0][1] - x[i2][1]; r02[2] = x[i0][2] - x[i2][2]; - domain->minimum_image(r02); double r03[3]; r03[0] = x[i0][0] - x[i3][0]; r03[1] = x[i0][1] - x[i3][1]; r03[2] = x[i0][2] - x[i3][2]; - domain->minimum_image(r03); - // s01,s02,s03 = distance vec after unconstrained update, with PBC - // use Domain::minimum_image_once(), not minimum_image() - // b/c xshake values might be huge, due to e.g. fix gcmc + // s01,s02,s03 = distance vec after unconstrained update double s01[3]; s01[0] = xshake[i0][0] - xshake[i1][0]; s01[1] = xshake[i0][1] - xshake[i1][1]; s01[2] = xshake[i0][2] - xshake[i1][2]; - domain->minimum_image_once(s01); double s02[3]; s02[0] = xshake[i0][0] - xshake[i2][0]; s02[1] = xshake[i0][1] - xshake[i2][1]; s02[2] = xshake[i0][2] - xshake[i2][2]; - domain->minimum_image_once(s02); double s03[3]; s03[0] = xshake[i0][0] - xshake[i3][0]; s03[1] = xshake[i0][1] - xshake[i3][1]; s03[2] = xshake[i0][2] - xshake[i3][2]; - domain->minimum_image_once(s03); // scalar distances between atoms @@ -2253,11 +2274,11 @@ void FixShake::shake4(int m) } if (evflag) { - nlist = 0; - if (i0 < nlocal) list[nlist++] = i0; - if (i1 < nlocal) list[nlist++] = i1; - if (i2 < nlocal) list[nlist++] = i2; - if (i3 < nlocal) list[nlist++] = i3; + int count = 0; + if (i0 < nlocal) atomlist[count++] = i0; + if (i1 < nlocal) atomlist[count++] = i1; + if (i2 < nlocal) atomlist[count++] = i2; + if (i3 < nlocal) atomlist[count++] = i3; v[0] = lamda01*r01[0]*r01[0]+lamda02*r02[0]*r02[0]+lamda03*r03[0]*r03[0]; v[1] = lamda01*r01[1]*r01[1]+lamda02*r02[1]*r02[1]+lamda03*r03[1]*r03[1]; @@ -2271,68 +2292,63 @@ void FixShake::shake4(int m) {r02[0], r02[1], r02[2]}, {r03[0], r03[1], r03[2]}}; int pairlist[][2] = {{i0,i1}, {i0,i2}, {i0,i3}}; - v_tally(nlist,list,4.0,v,nlocal,3,pairlist,fpairlist,dellist); + v_tally(count,atomlist,4.0,v,nlocal,3,pairlist,fpairlist,dellist); } } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + calculate SHAKE constraint forces for size 3 cluster = two bonds + angle +------------------------------------------------------------------------- */ -void FixShake::shake3angle(int m) +void FixShake::shake3angle(int ilist) { - int nlist,list[3]; + int atomlist[3]; double v[6]; double invmass0,invmass1,invmass2; // local atom IDs and constraint distances - int i0 = atom->map(shake_atom[m][0]); - int i1 = atom->map(shake_atom[m][1]); - int i2 = atom->map(shake_atom[m][2]); + int m = list[ilist]; + int i0 = closest_list[ilist][0]; + int i1 = closest_list[ilist][1]; + int i2 = closest_list[ilist][2]; double bond1 = bond_distance[shake_type[m][0]]; double bond2 = bond_distance[shake_type[m][1]]; double bond12 = angle_distance[shake_type[m][2]]; - // r01,r02,r12 = distance vec between atoms, with PBC + // r01,r02,r12 = distance vec between atoms double r01[3]; r01[0] = x[i0][0] - x[i1][0]; r01[1] = x[i0][1] - x[i1][1]; r01[2] = x[i0][2] - x[i1][2]; - domain->minimum_image(r01); double r02[3]; r02[0] = x[i0][0] - x[i2][0]; r02[1] = x[i0][1] - x[i2][1]; r02[2] = x[i0][2] - x[i2][2]; - domain->minimum_image(r02); double r12[3]; r12[0] = x[i1][0] - x[i2][0]; r12[1] = x[i1][1] - x[i2][1]; r12[2] = x[i1][2] - x[i2][2]; - domain->minimum_image(r12); - // s01,s02,s12 = distance vec after unconstrained update, with PBC - // use Domain::minimum_image_once(), not minimum_image() - // b/c xshake values might be huge, due to e.g. fix gcmc + // s01,s02,s12 = distance vec after unconstrained update double s01[3]; s01[0] = xshake[i0][0] - xshake[i1][0]; s01[1] = xshake[i0][1] - xshake[i1][1]; s01[2] = xshake[i0][2] - xshake[i1][2]; - domain->minimum_image_once(s01); double s02[3]; s02[0] = xshake[i0][0] - xshake[i2][0]; s02[1] = xshake[i0][1] - xshake[i2][1]; s02[2] = xshake[i0][2] - xshake[i2][2]; - domain->minimum_image_once(s02); double s12[3]; s12[0] = xshake[i1][0] - xshake[i2][0]; s12[1] = xshake[i1][1] - xshake[i2][1]; s12[2] = xshake[i1][2] - xshake[i2][2]; - domain->minimum_image_once(s12); // scalar distances between atoms @@ -2502,10 +2518,10 @@ void FixShake::shake3angle(int m) } if (evflag) { - nlist = 0; - if (i0 < nlocal) list[nlist++] = i0; - if (i1 < nlocal) list[nlist++] = i1; - if (i2 < nlocal) list[nlist++] = i2; + int count = 0; + if (i0 < nlocal) atomlist[count++] = i0; + if (i1 < nlocal) atomlist[count++] = i1; + if (i2 < nlocal) atomlist[count++] = i2; v[0] = lamda01*r01[0]*r01[0]+lamda02*r02[0]*r02[0]+lamda12*r12[0]*r12[0]; v[1] = lamda01*r01[1]*r01[1]+lamda02*r02[1]*r02[1]+lamda12*r12[1]*r12[1]; @@ -2519,19 +2535,16 @@ void FixShake::shake3angle(int m) {r02[0], r02[1], r02[2]}, {r12[0], r12[1], r12[2]}}; int pairlist[][2] = {{i0,i1}, {i0,i2}, {i1,i2}}; - v_tally(nlist,list,3.0,v,nlocal,3,pairlist,fpairlist,dellist); + v_tally(count,atomlist,3.0,v,nlocal,3,pairlist,fpairlist,dellist); } } /* ---------------------------------------------------------------------- - apply bond force for minimization + apply bond force for minimization between atom indices i1 and i2 ------------------------------------------------------------------------- */ -void FixShake::bond_force(tagint id1, tagint id2, double length) +void FixShake::bond_force(int i1, int i2, double length) { - int i1 = atom->map(id1); - int i2 = atom->map(id2); - if ((i1 < 0) || (i2 < 0)) return; // distance vec between atoms, with PBC @@ -2539,7 +2552,6 @@ void FixShake::bond_force(tagint id1, tagint id2, double length) double delx = x[i1][0] - x[i2][0]; double dely = x[i1][1] - x[i2][1]; double delz = x[i1][2] - x[i2][2]; - domain->minimum_image(delx, dely, delz); // compute and apply force @@ -2548,21 +2560,21 @@ void FixShake::bond_force(tagint id1, tagint id2, double length) const double rk = kbond * dr; const double fbond = (r > 0.0) ? -2.0 * rk / r : 0.0; const double eb = rk*dr; - int list[2]; - int nlist = 0; + int atomlist[2]; + int count = 0; if (i1 < nlocal) { f[i1][0] += delx * fbond; f[i1][1] += dely * fbond; f[i1][2] += delz * fbond; - list[nlist++] = i1; + atomlist[count++] = i1; ebond += 0.5*eb; } if (i2 < nlocal) { f[i2][0] -= delx * fbond; f[i2][1] -= dely * fbond; f[i2][2] -= delz * fbond; - list[nlist++] = i2; + atomlist[count++] = i2; ebond += 0.5*eb; } if (evflag) { @@ -2573,7 +2585,7 @@ void FixShake::bond_force(tagint id1, tagint id2, double length) v[3] = 0.5 * delx * dely * fbond; v[4] = 0.5 * delx * delz * fbond; v[5] = 0.5 * dely * delz * fbond; - ev_tally(nlist, list, 2.0, eb, v); + ev_tally(count, atomlist, 2.0, eb, v); } } @@ -2616,14 +2628,13 @@ void FixShake::stats() // bond stats if (n == 1) n = 3; - int iatom = atom->map(shake_atom[i][0]); + int iatom = closest_list[ii][0]; for (int j = 1; j < n; j++) { - int jatom = atom->map(shake_atom[i][j]); + int jatom = closest_list[ii][j]; if (jatom >= nlocal) continue; delx = x[iatom][0] - x[jatom][0]; dely = x[iatom][1] - x[jatom][1]; delz = x[iatom][2] - x[jatom][2]; - domain->minimum_image(delx,dely,delz); r = sqrt(delx*delx + dely*dely + delz*delz); int m = shake_type[i][j-1]; @@ -2636,9 +2647,9 @@ void FixShake::stats() // angle stats if (shake_flag[i] == 1) { - int iatom = atom->map(shake_atom[i][0]); - int jatom = atom->map(shake_atom[i][1]); - int katom = atom->map(shake_atom[i][2]); + int iatom = closest_list[ii][0]; + int jatom = closest_list[ii][1]; + int katom = closest_list[ii][2]; int n = 0; if (iatom < nlocal) ++n; if (jatom < nlocal) ++n; @@ -2647,19 +2658,16 @@ void FixShake::stats() delx = x[iatom][0] - x[jatom][0]; dely = x[iatom][1] - x[jatom][1]; delz = x[iatom][2] - x[jatom][2]; - domain->minimum_image(delx,dely,delz); r1 = sqrt(delx*delx + dely*dely + delz*delz); delx = x[iatom][0] - x[katom][0]; dely = x[iatom][1] - x[katom][1]; delz = x[iatom][2] - x[katom][2]; - domain->minimum_image(delx,dely,delz); r2 = sqrt(delx*delx + dely*dely + delz*delz); delx = x[jatom][0] - x[katom][0]; dely = x[jatom][1] - x[katom][1]; delz = x[jatom][2] - x[katom][2]; - domain->minimum_image(delx,dely,delz); r3 = sqrt(delx*delx + dely*dely + delz*delz); angle = acos((r1*r1 + r2*r2 - r3*r3) / (2.0*r1*r2)); @@ -3258,8 +3266,6 @@ void FixShake::correct_coordinates(int vflag) { double **xtmp = xshake; xshake = x; - if (comm->nprocs > 1) { - comm->forward_comm(this); - } + comm->forward_comm(this); xshake = xtmp; } diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h index 3e9c213578..3b04560f09 100644 --- a/src/RIGID/fix_shake.h +++ b/src/RIGID/fix_shake.h @@ -113,6 +113,7 @@ class FixShake : public Fix { double dtf_inner, dtf_innerhalf; // timesteps for rRESPA trial move int *list; // list of clusters to SHAKE + int **closest_list; // list of closest atom indices in SHAKE clusters int nlist, maxlist; // size and max-size of list // stat quantities @@ -140,8 +141,8 @@ class FixShake : public Fix { void shake3(int); void shake4(int); void shake3angle(int); - void bond_force(tagint, tagint, double); - void stats(); + void bond_force(int, int, double); + virtual void stats(); int bondtype_findset(int, tagint, tagint, int); int angletype_findset(int, tagint, tagint, int); diff --git a/src/SMTBQ/pair_smtbq.cpp b/src/SMTBQ/pair_smtbq.cpp index 494e86a0ad..15e5c2da5e 100644 --- a/src/SMTBQ/pair_smtbq.cpp +++ b/src/SMTBQ/pair_smtbq.cpp @@ -25,7 +25,9 @@ N. Salles, O. Politano, E. Amzallag and R. Tetot, Comput. Mater. Sci., 111 (2016) 181-189 - Contact : lammps@u-bourgogne.fr + Contact: Nicolas Salles + Olivier Politano + Robert Tétot This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as diff --git a/src/TALLY/compute_force_tally.cpp b/src/TALLY/compute_force_tally.cpp index 8346edf928..e2243e02a7 100644 --- a/src/TALLY/compute_force_tally.cpp +++ b/src/TALLY/compute_force_tally.cpp @@ -21,6 +21,7 @@ #include "memory.h" #include "pair.h" #include "update.h" + #include using namespace LAMMPS_NS; @@ -29,10 +30,11 @@ using namespace LAMMPS_NS; ComputeForceTally::ComputeForceTally(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg < 4) error->all(FLERR, "Illegal compute force/tally command"); + if (narg < 4) utils::missing_cmd_args(FLERR, "compute force/tally", error); igroup2 = group->find(arg[3]); - if (igroup2 == -1) error->all(FLERR, "Could not find compute force/tally second group ID"); + if (igroup2 == -1) + error->all(FLERR, "Could not find compute force/tally second group ID {}", arg[3]); groupbit2 = group->bitmask[igroup2]; scalar_flag = 1; @@ -177,7 +179,10 @@ double ComputeForceTally::compute_scalar() { invoked_scalar = update->ntimestep; if ((did_setup != invoked_scalar) || (update->eflag_global != invoked_scalar)) - error->all(FLERR, "Energy was not tallied on needed timestep"); + error->all(FLERR, "Stress was not tallied on needed timestep"); + + if ((comm->me == 0) && !force->pair->did_tally_callback()) + error->warning(FLERR, "Stress was not tallied by pair style"); // sum accumulated forces across procs @@ -193,7 +198,10 @@ void ComputeForceTally::compute_peratom() { invoked_peratom = update->ntimestep; if ((did_setup != invoked_peratom) || (update->eflag_global != invoked_peratom)) - error->all(FLERR, "Energy was not tallied on needed timestep"); + error->all(FLERR, "Stress was not tallied on needed timestep"); + + if ((comm->me == 0) && !force->pair->did_tally_callback()) + error->warning(FLERR, "Stress was not tallied by pair style"); // collect contributions from ghost atoms diff --git a/src/TALLY/compute_heat_flux_tally.cpp b/src/TALLY/compute_heat_flux_tally.cpp index 2af809af22..47b9fb5681 100644 --- a/src/TALLY/compute_heat_flux_tally.cpp +++ b/src/TALLY/compute_heat_flux_tally.cpp @@ -29,10 +29,11 @@ using namespace LAMMPS_NS; ComputeHeatFluxTally::ComputeHeatFluxTally(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg < 4) error->all(FLERR, "Illegal compute heat/flux/tally command"); + if (narg < 4) utils::missing_cmd_args(FLERR, "compute heat/flux/tally", error); igroup2 = group->find(arg[3]); - if (igroup2 == -1) error->all(FLERR, "Could not find compute heat/flux/tally second group ID"); + if (igroup2 == -1) + error->all(FLERR, "Could not find compute heat/flux/tally second group ID {}", arg[3]); groupbit2 = group->bitmask[igroup2]; vector_flag = 1; @@ -204,7 +205,10 @@ void ComputeHeatFluxTally::compute_vector() { invoked_vector = update->ntimestep; if ((did_setup != invoked_vector) || (update->eflag_global != invoked_vector)) - error->all(FLERR, "Energy was not tallied on needed timestep"); + error->all(FLERR, "Stress was not tallied on needed timestep"); + + if ((comm->me == 0) && !force->pair->did_tally_callback()) + error->warning(FLERR, "Stress was not tallied by pair style"); // collect contributions from ghost atoms diff --git a/src/TALLY/compute_heat_flux_virial_tally.cpp b/src/TALLY/compute_heat_flux_virial_tally.cpp index 29d409c660..7e4b27f361 100644 --- a/src/TALLY/compute_heat_flux_virial_tally.cpp +++ b/src/TALLY/compute_heat_flux_virial_tally.cpp @@ -29,11 +29,11 @@ using namespace LAMMPS_NS; ComputeHeatFluxVirialTally::ComputeHeatFluxVirialTally(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg < 4) error->all(FLERR, "Illegal compute heat/flux/virial/tally command"); + if (narg < 4) utils::missing_cmd_args(FLERR, "compute heat/flux/virial/tally", error); igroup2 = group->find(arg[3]); if (igroup2 == -1) - error->all(FLERR, "Could not find compute heat/flux/virial/tally second group ID"); + error->all(FLERR, "Could not find compute heat/flux/virial/tally second group ID {}", arg[3]); groupbit2 = group->bitmask[igroup2]; scalar_flag = 1; @@ -191,7 +191,10 @@ double ComputeHeatFluxVirialTally::compute_scalar() invoked_scalar = update->ntimestep; if ((did_setup != invoked_scalar) || (update->eflag_global != invoked_scalar)) - error->all(FLERR, "Energy was not tallied on needed timestep"); + error->all(FLERR, "Stress was not tallied on needed timestep"); + + if ((comm->me == 0) && !force->pair->did_tally_callback()) + error->warning(FLERR, "Stress was not tallied by pair style"); // sum heat flux across procs double hflux = 0.0; @@ -210,7 +213,10 @@ void ComputeHeatFluxVirialTally::compute_peratom() { invoked_peratom = update->ntimestep; if ((did_setup != invoked_peratom) || (update->eflag_global != invoked_peratom)) - error->all(FLERR, "Energy was not tallied on needed timestep"); + error->all(FLERR, "Stress was not tallied on needed timestep"); + + if ((comm->me == 0) && !force->pair->did_tally_callback()) + error->warning(FLERR, "Stress was not tallied by pair style"); // collect contributions from ghost atoms diff --git a/src/TALLY/compute_pe_mol_tally.cpp b/src/TALLY/compute_pe_mol_tally.cpp index b4f2ccd832..66e9972464 100644 --- a/src/TALLY/compute_pe_mol_tally.cpp +++ b/src/TALLY/compute_pe_mol_tally.cpp @@ -27,10 +27,11 @@ using namespace LAMMPS_NS; ComputePEMolTally::ComputePEMolTally(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg < 4) error->all(FLERR, "Illegal compute pe/mol/tally command"); + if (narg < 4) utils::missing_cmd_args(FLERR, "compute pe/mol/tally", error); igroup2 = group->find(arg[3]); - if (igroup2 == -1) error->all(FLERR, "Could not find compute pe/mol/tally second group ID"); + if (igroup2 == -1) + error->all(FLERR, "Could not find compute pe/mol/tally second group ID {}", arg[3]); groupbit2 = group->bitmask[igroup2]; vector_flag = 1; @@ -127,6 +128,9 @@ void ComputePEMolTally::compute_vector() if ((did_setup != invoked_vector) || (update->eflag_global != invoked_vector)) error->all(FLERR, "Energy was not tallied on needed timestep"); + if ((comm->me == 0) && !force->pair->did_tally_callback()) + error->warning(FLERR, "Energy was not tallied by pair style"); + // sum accumulated energies across procs MPI_Allreduce(etotal, vector, size_vector, MPI_DOUBLE, MPI_SUM, world); diff --git a/src/TALLY/compute_pe_tally.cpp b/src/TALLY/compute_pe_tally.cpp index d6af993afe..c2dd133016 100644 --- a/src/TALLY/compute_pe_tally.cpp +++ b/src/TALLY/compute_pe_tally.cpp @@ -28,10 +28,10 @@ using namespace LAMMPS_NS; ComputePETally::ComputePETally(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg < 4) error->all(FLERR, "Illegal compute pe/tally command"); + if (narg < 4) utils::missing_cmd_args(FLERR, "compute pe/tally", error); igroup2 = group->find(arg[3]); - if (igroup2 == -1) error->all(FLERR, "Could not find compute pe/tally second group ID"); + if (igroup2 == -1) error->all(FLERR, "Could not find compute pe/tally second group ID {}", arg[3]); groupbit2 = group->bitmask[igroup2]; scalar_flag = 1; @@ -169,6 +169,9 @@ double ComputePETally::compute_scalar() if ((did_setup != invoked_scalar) || (update->eflag_global != invoked_scalar)) error->all(FLERR, "Energy was not tallied on needed timestep"); + if ((comm->me == 0) && !force->pair->did_tally_callback()) + error->warning(FLERR, "Energy was not tallied by pair style"); + // sum accumulated energies across procs MPI_Allreduce(etotal, vector, size_peratom_cols, MPI_DOUBLE, MPI_SUM, world); @@ -185,6 +188,9 @@ void ComputePETally::compute_peratom() if ((did_setup != invoked_peratom) || (update->eflag_global != invoked_peratom)) error->all(FLERR, "Energy was not tallied on needed timestep"); + if ((comm->me == 0) && !force->pair->did_tally_callback()) + error->warning(FLERR, "Energy was not tallied by pair style"); + // collect contributions from ghost atoms if (force->newton_pair) { diff --git a/src/TALLY/compute_stress_tally.cpp b/src/TALLY/compute_stress_tally.cpp index f04640a2d2..b5b54c495c 100644 --- a/src/TALLY/compute_stress_tally.cpp +++ b/src/TALLY/compute_stress_tally.cpp @@ -29,10 +29,11 @@ using namespace LAMMPS_NS; ComputeStressTally::ComputeStressTally(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg < 4) error->all(FLERR, "Illegal compute stress/tally command"); + if (narg < 4) utils::missing_cmd_args(FLERR, "compute stress/tally", error); igroup2 = group->find(arg[3]); - if (igroup2 == -1) error->all(FLERR, "Could not find compute stress/tally second group ID"); + if (igroup2 == -1) + error->all(FLERR, "Could not find compute stress/tally second group ID {}", arg[3]); groupbit2 = group->bitmask[igroup2]; scalar_flag = 1; @@ -201,7 +202,10 @@ double ComputeStressTally::compute_scalar() { invoked_scalar = update->ntimestep; if ((did_setup != invoked_scalar) || (update->eflag_global != invoked_scalar)) - error->all(FLERR, "Energy was not tallied on needed timestep"); + error->all(FLERR, "Stress was not tallied on needed timestep"); + + if ((comm->me == 0) && !force->pair->did_tally_callback()) + error->warning(FLERR, "Stress was not tallied by pair style"); // sum accumulated forces across procs @@ -221,7 +225,10 @@ void ComputeStressTally::compute_peratom() { invoked_peratom = update->ntimestep; if ((did_setup != invoked_peratom) || (update->eflag_global != invoked_peratom)) - error->all(FLERR, "Energy was not tallied on needed timestep"); + error->all(FLERR, "Stress was not tallied on needed timestep"); + + if ((comm->me == 0) && !force->pair->did_tally_callback()) + error->warning(FLERR, "Stress was not tallied by pair style"); // collect contributions from ghost atoms diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp index d2f60a8586..28bab271a2 100644 --- a/src/VORONOI/compute_voronoi_atom.cpp +++ b/src/VORONOI/compute_voronoi_atom.cpp @@ -234,15 +234,18 @@ void ComputeVoronoi::compute_peratom() } } +/* ---------------------------------------------------------------------- */ + void ComputeVoronoi::buildCells() { int i; - const double e = 0.01; + const double EPS = 0.01; int nlocal = atom->nlocal; int dim = domain->dimension; // in the onlyGroup mode we are not setting values for all atoms later in the voro loop // initialize everything to zero here + if (onlyGroup) { if (surface == VOROSURF_NONE) for (i = 0; i < nlocal; i++) voro[i][0] = voro[i][1] = 0.0; @@ -250,42 +253,41 @@ void ComputeVoronoi::buildCells() for (i = 0; i < nlocal; i++) voro[i][0] = voro[i][1] = voro[i][2] = 0.0; } - double *sublo = domain->sublo, *sublo_lamda = domain->sublo_lamda, *boxlo = domain->boxlo; + double *sublo = domain->sublo, *sublo_lamda = domain->sublo_lamda; double *subhi = domain->subhi, *subhi_lamda = domain->subhi_lamda; double *cut = comm->cutghost; double sublo_bound[3], subhi_bound[3]; double **x = atom->x; - // setup bounds for voro++ domain for orthogonal and triclinic simulation boxes - if (domain->triclinic) { - // triclinic box: embed parallelepiped into orthogonal voro++ domain + // setup bounds for each processor's Voro++ domain - // cutghost is in lamda coordinates for triclinic boxes, use subxx_lamda - double *h = domain->h; - for (i=0; i<3; ++i) { - sublo_bound[i] = sublo_lamda[i]-cut[i]-e; - subhi_bound[i] = subhi_lamda[i]+cut[i]+e; - if (domain->periodicity[i]==0) { - sublo_bound[i] = MAX(sublo_bound[i],0.0); - subhi_bound[i] = MIN(subhi_bound[i],1.0); + // triclinic box + // embed parallelepiped into orthogonal voro++ domain + // cutghost is in lamda coordinates for triclinic boxes, use sub*_lamda + + if (domain->triclinic) { + double sublo_bound_lamda[3], subhi_bound_lamda[3]; + for (i = 0; i < 3; ++i) { + sublo_bound_lamda[i] = sublo_lamda[i] - cut[i] - EPS; + subhi_bound_lamda[i] = subhi_lamda[i] + cut[i] + EPS; + if (domain->periodicity[i] == 0) { + sublo_bound_lamda[i] = MAX(sublo_bound_lamda[i], 0.0); + subhi_bound_lamda[i] = MIN(subhi_bound_lamda[i], 1.0); } } if (dim == 2) { - sublo_bound[2] = 0.0; - subhi_bound[2] = 1.0; + sublo_bound_lamda[2] = 0.0; + subhi_bound_lamda[2] = 1.0; } - sublo_bound[0] = h[0]*sublo_bound[0] + h[5]*sublo_bound[1] + h[4]*sublo_bound[2] + boxlo[0]; - sublo_bound[1] = h[1]*sublo_bound[1] + h[3]*sublo_bound[2] + boxlo[1]; - sublo_bound[2] = h[2]*sublo_bound[2] + boxlo[2]; - subhi_bound[0] = h[0]*subhi_bound[0] + h[5]*subhi_bound[1] + h[4]*subhi_bound[2] + boxlo[0]; - subhi_bound[1] = h[1]*subhi_bound[1] + h[3]*subhi_bound[2] + boxlo[1]; - subhi_bound[2] = h[2]*subhi_bound[2] + boxlo[2]; + + domain->bbox(sublo_bound_lamda,subhi_bound_lamda,sublo_bound,subhi_bound); + + // orthogonal box } else { - // orthogonal box for (i=0; i<3; ++i) { - sublo_bound[i] = sublo[i]-cut[i]-e; - subhi_bound[i] = subhi[i]+cut[i]+e; + sublo_bound[i] = sublo[i]-cut[i] - EPS; + subhi_bound[i] = subhi[i]+cut[i] + EPS; if (domain->periodicity[i]==0) { sublo_bound[i] = MAX(sublo_bound[i],domain->boxlo[i]); subhi_bound[i] = MIN(subhi_bound[i],domain->boxhi[i]); @@ -298,6 +300,7 @@ void ComputeVoronoi::buildCells() } // n = # of voro++ spatial hash cells (with approximately cubic cells) + int nall = nlocal + atom->nghost; double n[3], V; for (i=0; i<3; ++i) n[i] = subhi_bound[i] - sublo_bound[i]; @@ -308,33 +311,43 @@ void ComputeVoronoi::buildCells() } // clear edge statistics + if (maxedge > 0) for (i = 0; i <= maxedge; ++i) edge[i]=0; // initialize voro++ container // preallocates 8 atoms per cell - // voro++ allocates more memory if needed + // Voro++ allocates more memory if needed + int *mask = atom->mask; if (radstr) { + // check and fetch atom style variable data + int radvar = input->variable->find(radstr); if (radvar < 0) error->all(FLERR,"Variable name for voronoi radius does not exist"); if (!input->variable->atomstyle(radvar)) error->all(FLERR,"Variable for voronoi radius is not atom style"); + // prepare destination buffer for variable evaluation + if (atom->nmax > rmax) { memory->destroy(rfield); rmax = atom->nmax; memory->create(rfield,rmax,"voronoi/atom:rfield"); } + // compute atom style radius variable + input->variable->compute_atom(radvar,0,rfield,1,0); // communicate values to ghost atoms of neighboring nodes + comm->forward_comm(this); - // polydisperse voro++ container + // polydisperse Voro++ container + delete con_poly; con_poly = new container_poly(sublo_bound[0], subhi_bound[0], @@ -345,13 +358,16 @@ void ComputeVoronoi::buildCells() int(n[0]),int(n[1]),int(n[2]), false,false,false,8); - // pass coordinates for local and ghost atoms to voro++ + // pass coordinates for local and ghost atoms to Voro++ + for (i = 0; i < nall; i++) { if (!onlyGroup || (mask[i] & groupbit)) con_poly->put(i,x[i][0],x[i][1],x[i][2],rfield[i]); } + + // monodisperse Voro++ container + } else { - // monodisperse voro++ container delete con_mono; con_mono = new container(sublo_bound[0], @@ -363,13 +379,16 @@ void ComputeVoronoi::buildCells() int(n[0]),int(n[1]),int(n[2]), false,false,false,8); - // pass coordinates for local and ghost atoms to voro++ + // pass coordinates for local and ghost atoms to Voro++ + for (i = 0; i < nall; i++) if (!onlyGroup || (mask[i] & groupbit)) con_mono->put(i,x[i][0],x[i][1],x[i][2]); } } +/* ---------------------------------------------------------------------- */ + void ComputeVoronoi::checkOccupation() { // clear occupation vector @@ -455,6 +474,8 @@ void ComputeVoronoi::checkOccupation() } } +/* ---------------------------------------------------------------------- */ + void ComputeVoronoi::loopCells() { // invoke voro++ and fetch results for owned atoms in group @@ -481,6 +502,7 @@ void ComputeVoronoi::loopCells() /* ---------------------------------------------------------------------- memory usage of local atom-based array ------------------------------------------------------------------------- */ + void ComputeVoronoi::processCell(voronoicell_neighbor &c, int i) { int j,k, *mask = atom->mask; @@ -605,6 +627,8 @@ void ComputeVoronoi::processCell(voronoicell_neighbor &c, int i) } else if (i < atom->nlocal) voro[i][0] = voro[i][1] = 0.0; } +/* ---------------------------------------------------------------------- */ + double ComputeVoronoi::memory_usage() { double bytes = (double)size_peratom_cols * nmax * sizeof(double); @@ -613,6 +637,8 @@ double ComputeVoronoi::memory_usage() return bytes; } +/* ---------------------------------------------------------------------- */ + void ComputeVoronoi::compute_vector() { invoked_vector = update->ntimestep; diff --git a/src/VTK/dump_vtk.cpp b/src/VTK/dump_vtk.cpp index 75033684ae..3667180bc9 100644 --- a/src/VTK/dump_vtk.cpp +++ b/src/VTK/dump_vtk.cpp @@ -294,21 +294,15 @@ int DumpVTK::count() } // invoke Computes for per-atom quantities - // only if within a run or minimize - // else require that computes are current - // this prevents a compute from being invoked by the WriteDump class + // cannot invoke before first run, otherwise invoke if necessary if (ncompute) { - if (update->whichflag == 0) { - for (i = 0; i < ncompute; i++) - if (compute[i]->invoked_peratom != update->ntimestep) - error->all(FLERR,"Compute used in dump between runs is not current"); - } else { - for (i = 0; i < ncompute; i++) { - if (!(compute[i]->invoked_flag & Compute::INVOKED_PERATOM)) { - compute[i]->compute_peratom(); - compute[i]->invoked_flag |= Compute::INVOKED_PERATOM; - } + if (update->first_update == 0) + error->all(FLERR,"Dump compute cannot be invoked before first run"); + for (i = 0; i < ncompute; i++) { + if (!(compute[i]->invoked_flag & Compute::INVOKED_PERATOM)) { + compute[i]->compute_peratom(); + compute[i]->invoked_flag |= Compute::INVOKED_PERATOM; } } } diff --git a/src/atom.cpp b/src/atom.cpp index 855c7385fa..f30ace174e 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -186,7 +186,7 @@ Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp) // MESO package cc = cc_flux = nullptr; - edpd_temp = edpd_flux = edpd_cv = nullptr; + edpd_temp = edpd_flux = edpd_cv = vest_temp = nullptr; // MACHDYN package @@ -823,9 +823,9 @@ void Atom::modify_params(int narg, char **arg) if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "atom_modify map", error); if (domain->box_exist) error->all(FLERR,"Atom_modify map command after simulation box is defined"); - if (strcmp(arg[iarg+1],"array") == 0) map_user = 1; - else if (strcmp(arg[iarg+1],"hash") == 0) map_user = 2; - else if (strcmp(arg[iarg+1],"yes") == 0) map_user = 3; + if (strcmp(arg[iarg+1],"array") == 0) map_user = MAP_ARRAY; + else if (strcmp(arg[iarg+1],"hash") == 0) map_user = MAP_HASH; + else if (strcmp(arg[iarg+1],"yes") == 0) map_user = MAP_YES; else error->all(FLERR,"Illegal atom_modify map command argument {}", arg[iarg+1]); map_style = map_user; iarg += 2; @@ -1944,16 +1944,17 @@ void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg) error->all(file,line, "Cannot set per-type atom mass for atom style {}", atom_style); char *typestr = utils::expand_type(file, line, arg[0], Atom::ATOM, lmp); - if (typestr) arg[0] = typestr; + const std::string str = typestr ? typestr : arg[0]; + delete[] typestr; int lo, hi; - utils::bounds(file, line, arg[0], 1, ntypes, lo, hi, error); + utils::bounds(file, line, str, 1, ntypes, lo, hi, error); if ((lo < 1) || (hi > ntypes)) - error->all(file, line, "Invalid atom type {} for atom mass", arg[0]); + error->all(file, line, "Invalid atom type {} for atom mass", str); const double value = utils::numeric(FLERR, arg[1], false, lmp); if (value <= 0.0) - error->all(file, line, "Invalid atom mass value {} for type {}", value, arg[0]); + error->all(file, line, "Invalid atom mass value {} for type {}", value, str); for (int itype = lo; itype <= hi; itype++) { mass[itype] = value; @@ -2270,6 +2271,10 @@ void Atom::sort() for (i = 0; i < nbins; i++) binhead[i] = -1; + // for triclinic, atoms must be in box coords (not lamda) to match bbox + + if (domain->triclinic) domain->lamda2x(nlocal); + for (i = nlocal-1; i >= 0; i--) { ix = static_cast ((x[i][0]-bboxlo[0])*bininvx); iy = static_cast ((x[i][1]-bboxlo[1])*bininvy); @@ -2285,6 +2290,10 @@ void Atom::sort() binhead[ibin] = i; } + // convert back to lamda coords + + if (domain->triclinic) domain->x2lamda(nlocal); + // permute = desired permutation of atoms // permute[I] = J means Ith new atom will be Jth old atom diff --git a/src/atom.h b/src/atom.h index d2e8030108..6c38254652 100644 --- a/src/atom.h +++ b/src/atom.h @@ -312,7 +312,7 @@ class Atom : protected Pointers { void create_avec(const std::string &, int, char **, int); virtual AtomVec *new_avec(const std::string &, int, int &); - void init(); + virtual void init(); void setup(); std::string get_style(); @@ -366,8 +366,6 @@ class Atom : protected Pointers { virtual int add_custom(const char *, int, int); virtual void remove_custom(int, int, int); - virtual void sync_modify(ExecutionSpace, unsigned int, unsigned int) {} - void *extract(const char *); int extract_datatype(const char *); diff --git a/src/atom_map.cpp b/src/atom_map.cpp index 0cfed5a595..c28b886335 100644 --- a/src/atom_map.cpp +++ b/src/atom_map.cpp @@ -118,7 +118,7 @@ void Atom::map_clear() if (map_style == MAP_ARRAY) { int nall = nlocal + nghost; for (int i = 0; i < nall; i++) { - sametag[i] = -1; + if (sametag) sametag[i] = -1; map_array[tag[i]] = -1; } @@ -127,7 +127,7 @@ void Atom::map_clear() tagint global; int nall = nlocal + nghost; for (int i = 0; i < nall; i++) { - sametag[i] = -1; + if (sametag) sametag[i] = -1; // search for key // if don't find it, done diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index 59b8310d3f..3eaa927384 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -225,8 +225,7 @@ int AtomVecEllipsoid::unpack_border_bonus(int n, int first, double *buf) m = 0; last = first + n; for (i = first; i < last; i++) { - ellipsoid[i] = (int) ubuf(buf[m++]).i; - if (ellipsoid[i] == 0) + if (ubuf(buf[m++]).i == 0) ellipsoid[i] = -1; else { j = nlocal_bonus + nghost_bonus; @@ -283,8 +282,7 @@ int AtomVecEllipsoid::unpack_exchange_bonus(int ilocal, double *buf) { int m = 0; - ellipsoid[ilocal] = (int) ubuf(buf[m++]).i; - if (ellipsoid[ilocal] == 0) + if (ubuf(buf[m++]).i == 0) ellipsoid[ilocal] = -1; else { if (nlocal_bonus == nmax_bonus) grow_bonus(); diff --git a/src/citeme.cpp b/src/citeme.cpp index 894fce84fd..56ba7fa3a4 100644 --- a/src/citeme.cpp +++ b/src/citeme.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -16,26 +15,24 @@ #include "comm.h" #include "universe.h" -#include // IWYU pragma: keep +#include // IWYU pragma: keep using namespace LAMMPS_NS; static const char cite_separator[] = - "CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE\n\n"; + "CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE\n\n"; static const char cite_nagline[] = - "Your simulation uses code contributions which should be cited:\n"; + "Your simulation uses code contributions which should be cited:\n"; -static const char cite_file[] = "The {} {} lists these citations in " - "BibTeX format.\n\n"; +static const char cite_file[] = "The {} {} lists these citations in BibTeX format.\n\n"; // define hash function static std::hash get_hash; /* ---------------------------------------------------------------------- */ -CiteMe::CiteMe(LAMMPS *lmp, int _screen, int _logfile, const char *_file) - : Pointers(lmp) +CiteMe::CiteMe(LAMMPS *lmp, int _screen, int _logfile, const char *_file) : Pointers(lmp) { fp = nullptr; cs = new citeset(); @@ -47,13 +44,13 @@ CiteMe::CiteMe(LAMMPS *lmp, int _screen, int _logfile, const char *_file) if (_file && universe->me == 0) { citefile = _file; - fp = fopen(_file,"w"); + fp = fopen(_file, "w"); if (fp) { - fputs(cite_nagline,fp); + fputs(cite_nagline, fp); fflush(fp); } else { - utils::logmesg(lmp, "Unable to open citation file '" + citefile - + "': " + utils::getsyserror() + "\n"); + utils::logmesg( + lmp, "Unable to open citation file '" + citefile + "': " + utils::getsyserror() + "\n"); } } } @@ -83,7 +80,7 @@ void CiteMe::add(const std::string &reference) cs->insert(crc); if (fp) { - fputs(reference.c_str(),fp); + fputs(reference.c_str(), fp); fflush(fp); } @@ -102,7 +99,7 @@ void CiteMe::add(const std::string &reference) } std::size_t found = reference.find_first_of('\n'); - std::string header = reference.substr(0,found+1); + std::string header = reference.substr(0, found + 1); if (screen_flag == VERBOSE) scrbuffer += "- " + reference; if (screen_flag == TERSE) scrbuffer += "- " + header; if (logfile_flag == VERBOSE) logbuffer += "- " + reference; @@ -113,23 +110,18 @@ void CiteMe::flush() { if (comm->me == 0) { if (!scrbuffer.empty()) { - if (!citefile.empty()) - scrbuffer += fmt::format(cite_file,"file",citefile); - if (logfile_flag == VERBOSE) - scrbuffer += fmt::format(cite_file,"log","file"); + if (!citefile.empty()) scrbuffer += fmt::format(cite_file, "file", citefile); + if (logfile_flag == VERBOSE) scrbuffer += fmt::format(cite_file, "log", "file"); scrbuffer += cite_separator; - if (screen) fputs(scrbuffer.c_str(),screen); + if (screen) fputs(scrbuffer.c_str(), screen); scrbuffer.clear(); } if (!logbuffer.empty()) { - if (!citefile.empty()) - logbuffer += fmt::format(cite_file,"file",citefile); - if (screen_flag == VERBOSE) - logbuffer += fmt::format(cite_file,"screen","output"); + if (!citefile.empty()) logbuffer += fmt::format(cite_file, "file", citefile); + if (screen_flag == VERBOSE) logbuffer += fmt::format(cite_file, "screen", "output"); logbuffer += cite_separator; - if (logfile) fputs(logbuffer.c_str(),logfile); + if (logfile) fputs(logbuffer.c_str(), logfile); logbuffer.clear(); } } } - diff --git a/src/comm.h b/src/comm.h index 7bbf4a55b5..5d803c1afa 100644 --- a/src/comm.h +++ b/src/comm.h @@ -100,11 +100,8 @@ class Comm : protected Pointers { virtual void reverse_comm(class Dump *) = 0; // forward comm of an array - // exchange of info on neigh stencil - // set processor mapping options virtual void forward_comm_array(int, double **) = 0; - virtual int exchange_variable(int, double *, double *&) = 0; // map a point to a processor, based on current decomposition diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp index 921286a3da..08d372187e 100644 --- a/src/comm_brick.cpp +++ b/src/comm_brick.cpp @@ -1455,58 +1455,6 @@ void CommBrick::forward_comm_array(int nsize, double **array) } } -/* ---------------------------------------------------------------------- - exchange info provided with all 6 stencil neighbors -------------------------------------------------------------------------- */ - -int CommBrick::exchange_variable(int n, double *inbuf, double *&outbuf) -{ - int nsend,nrecv,nrecv1,nrecv2; - MPI_Request request; - - nrecv = n; - if (nrecv > maxrecv) grow_recv(nrecv); - memcpy(buf_recv,inbuf,nrecv*sizeof(double)); - - // loop over dimensions - - for (int dim = 0; dim < 3; dim++) { - - // no exchange if only one proc in a dimension - - if (procgrid[dim] == 1) continue; - - // send/recv info in both directions using same buf_recv - // if 2 procs in dimension, single send/recv - // if more than 2 procs in dimension, send/recv to both neighbors - - nsend = nrecv; - MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][0],0, - &nrecv1,1,MPI_INT,procneigh[dim][1],0,world,MPI_STATUS_IGNORE); - nrecv += nrecv1; - if (procgrid[dim] > 2) { - MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][1],0, - &nrecv2,1,MPI_INT,procneigh[dim][0],0,world,MPI_STATUS_IGNORE); - nrecv += nrecv2; - } else nrecv2 = 0; - - if (nrecv > maxrecv) grow_recv(nrecv); - - MPI_Irecv(&buf_recv[nsend],nrecv1,MPI_DOUBLE,procneigh[dim][1],0,world,&request); - MPI_Send(buf_recv,nsend,MPI_DOUBLE,procneigh[dim][0],0,world); - MPI_Wait(&request,MPI_STATUS_IGNORE); - - if (procgrid[dim] > 2) { - MPI_Irecv(&buf_recv[nsend+nrecv1],nrecv2,MPI_DOUBLE,procneigh[dim][0],0,world,&request); - MPI_Send(buf_recv,nsend,MPI_DOUBLE,procneigh[dim][1],0,world); - MPI_Wait(&request,MPI_STATUS_IGNORE); - } - } - - outbuf = buf_recv; - return nrecv; -} - /* ---------------------------------------------------------------------- realloc the size of the send buffer as needed with BUFFACTOR and bufextra flag = 0, don't need to realloc with copy, just free/malloc w/ BUFFACTOR diff --git a/src/comm_brick.h b/src/comm_brick.h index 38483af9de..518e290fa1 100644 --- a/src/comm_brick.h +++ b/src/comm_brick.h @@ -45,7 +45,6 @@ class CommBrick : public Comm { void reverse_comm(class Dump *) override; // reverse comm from a Dump void forward_comm_array(int, double **) override; // forward comm of array - int exchange_variable(int, double *, double *&) override; // exchange on neigh stencil void *extract(const char *, int &) override; double memory_usage() override; diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp index 4f6dac2b5e..f2d91c07fa 100644 --- a/src/comm_tiled.cpp +++ b/src/comm_tiled.cpp @@ -1848,17 +1848,6 @@ void CommTiled::forward_comm_array(int nsize, double **array) } } -/* ---------------------------------------------------------------------- - exchange info provided with all 6 stencil neighbors - NOTE: this method is currently not used -------------------------------------------------------------------------- */ - -int CommTiled::exchange_variable(int n, double * /*inbuf*/, double *& /*outbuf*/) -{ - int nrecv = n; - return nrecv; -} - /* ---------------------------------------------------------------------- determine overlap list of Noverlap procs the lo/hi box overlaps overlap = non-zero area in common between box and proc sub-domain diff --git a/src/comm_tiled.h b/src/comm_tiled.h index 526c6166a8..c9434e6164 100644 --- a/src/comm_tiled.h +++ b/src/comm_tiled.h @@ -45,7 +45,6 @@ class CommTiled : public Comm { void reverse_comm(class Dump *) override; // reverse comm from a Dump void forward_comm_array(int, double **) override; // forward comm of array - int exchange_variable(int, double *, double *&) override; // exchange on neigh stencil void coord2proc_setup() override; int coord2proc(double *, int &, int &, int &) override; diff --git a/src/compute.cpp b/src/compute.cpp index d7e8e8d5a4..dcad4954fc 100644 --- a/src/compute.cpp +++ b/src/compute.cpp @@ -36,11 +36,9 @@ int Compute::instance_total = 0; /* ---------------------------------------------------------------------- */ Compute::Compute(LAMMPS *lmp, int narg, char **arg) : - Pointers(lmp), - id(nullptr), style(nullptr), - vector(nullptr), array(nullptr), vector_atom(nullptr), - array_atom(nullptr), vector_local(nullptr), array_local(nullptr), extlist(nullptr), - tlist(nullptr), vbiasall(nullptr) + Pointers(lmp), id(nullptr), style(nullptr), vector(nullptr), array(nullptr), + vector_atom(nullptr), array_atom(nullptr), vector_local(nullptr), array_local(nullptr), + extlist(nullptr), tlist(nullptr), vbiasall(nullptr) { instance_me = instance_total++; @@ -69,6 +67,7 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) : pressatomflag = peatomflag = 0; create_attribute = 0; tempbias = 0; + scalar = 0.0; timeflag = 0; comm_forward = comm_reverse = 0; @@ -105,8 +104,8 @@ Compute::~Compute() { if (copymode) return; - delete [] id; - delete [] style; + delete[] id; + delete[] style; memory->destroy(tlist); } diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp index 3715bb4def..fcdd20cf07 100644 --- a/src/compute_angmom_chunk.cpp +++ b/src/compute_angmom_chunk.cpp @@ -18,17 +18,13 @@ #include "domain.h" #include "error.h" #include "memory.h" -#include "modify.h" -#include "update.h" - -#include using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ ComputeAngmomChunk::ComputeAngmomChunk(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), idchunk(nullptr), massproc(nullptr), masstotal(nullptr), com(nullptr), + ComputeChunk(lmp, narg, arg), massproc(nullptr), masstotal(nullptr), com(nullptr), comall(nullptr), angmom(nullptr), angmomall(nullptr) { if (narg != 4) error->all(FLERR, "Illegal compute angmom/chunk command"); @@ -39,24 +35,14 @@ ComputeAngmomChunk::ComputeAngmomChunk(LAMMPS *lmp, int narg, char **arg) : size_array_rows_variable = 1; extarray = 0; - // ID of compute chunk/atom - - idchunk = utils::strdup(arg[3]); - ComputeAngmomChunk::init(); - - // chunk-based data - - nchunk = 1; - maxchunk = 0; - allocate(); + ComputeAngmomChunk::allocate(); } /* ---------------------------------------------------------------------- */ ComputeAngmomChunk::~ComputeAngmomChunk() { - delete[] idchunk; memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(com); @@ -67,35 +53,15 @@ ComputeAngmomChunk::~ComputeAngmomChunk() /* ---------------------------------------------------------------------- */ -void ComputeAngmomChunk::init() -{ - cchunk = dynamic_cast(modify->get_compute_by_id(idchunk)); - if (!cchunk) error->all(FLERR, "Chunk/atom compute does not exist for compute angmom/chunk"); - if (strcmp(cchunk->style, "chunk/atom") != 0) - error->all(FLERR, "Compute angmom/chunk does not use chunk/atom compute"); -} - -/* ---------------------------------------------------------------------- */ - void ComputeAngmomChunk::compute_array() { + ComputeChunk::compute_array(); + int i, index; double dx, dy, dz, massone; double unwrap[3]; - - invoked_array = update->ntimestep; - - // compute chunk/atom assigns atoms to chunk IDs - // extract ichunk index vector from compute - // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms - - nchunk = cchunk->setup_chunks(); - cchunk->compute_ichunk(); int *ichunk = cchunk->ichunk; - if (nchunk > maxchunk) allocate(); - size_array_rows = nchunk; - // zero local per-chunk values for (i = 0; i < nchunk; i++) { @@ -164,59 +130,6 @@ void ComputeAngmomChunk::compute_array() MPI_Allreduce(&angmom[0][0], &angmomall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world); } -/* ---------------------------------------------------------------------- - lock methods: called by fix ave/time - these methods ensure vector/array size is locked for Nfreq epoch - by passing lock info along to compute chunk/atom -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - increment lock counter -------------------------------------------------------------------------- */ - -void ComputeAngmomChunk::lock_enable() -{ - cchunk->lockcount++; -} - -/* ---------------------------------------------------------------------- - decrement lock counter in compute chunk/atom, it if still exists -------------------------------------------------------------------------- */ - -void ComputeAngmomChunk::lock_disable() -{ - cchunk = dynamic_cast(modify->get_compute_by_id(idchunk)); - if (cchunk) cchunk->lockcount--; -} - -/* ---------------------------------------------------------------------- - calculate and return # of chunks = length of vector/array -------------------------------------------------------------------------- */ - -int ComputeAngmomChunk::lock_length() -{ - nchunk = cchunk->setup_chunks(); - return nchunk; -} - -/* ---------------------------------------------------------------------- - set the lock from startstep to stopstep -------------------------------------------------------------------------- */ - -void ComputeAngmomChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep) -{ - cchunk->lock(fixptr, startstep, stopstep); -} - -/* ---------------------------------------------------------------------- - unset the lock -------------------------------------------------------------------------- */ - -void ComputeAngmomChunk::unlock(Fix *fixptr) -{ - cchunk->unlock(fixptr); -} - /* ---------------------------------------------------------------------- free and reallocate per-chunk arrays ------------------------------------------------------------------------- */ @@ -245,7 +158,8 @@ void ComputeAngmomChunk::allocate() double ComputeAngmomChunk::memory_usage() { - double bytes = (bigint) maxchunk * 2 * sizeof(double); + double bytes = ComputeChunk::memory_usage(); + bytes += (bigint) maxchunk * 2 * sizeof(double); bytes += (double) maxchunk * 2 * 3 * sizeof(double); bytes += (double) maxchunk * 2 * 3 * sizeof(double); return bytes; diff --git a/src/compute_angmom_chunk.h b/src/compute_angmom_chunk.h index 04023dbe44..7f8172f863 100644 --- a/src/compute_angmom_chunk.h +++ b/src/compute_angmom_chunk.h @@ -20,39 +20,25 @@ ComputeStyle(angmom/chunk,ComputeAngmomChunk); #ifndef LMP_COMPUTE_ANGMOM_CHUNK_H #define LMP_COMPUTE_ANGMOM_CHUNK_H -#include "compute.h" +#include "compute_chunk.h" namespace LAMMPS_NS { - class Fix; -class ComputeAngmomChunk : public Compute { +class ComputeAngmomChunk : public ComputeChunk { public: ComputeAngmomChunk(class LAMMPS *, int, char **); ~ComputeAngmomChunk() override; - void init() override; void compute_array() override; - void lock_enable() override; - void lock_disable() override; - int lock_length() override; - void lock(Fix *, bigint, bigint) override; - void unlock(Fix *) override; - double memory_usage() override; private: - int nchunk, maxchunk; - char *idchunk; - class ComputeChunkAtom *cchunk; - double *massproc, *masstotal; double **com, **comall; double **angmom, **angmomall; - void allocate(); + void allocate() override; }; - } // namespace LAMMPS_NS - #endif #endif diff --git a/src/compute_chunk.cpp b/src/compute_chunk.cpp new file mode 100644 index 0000000000..022b3fdf6b --- /dev/null +++ b/src/compute_chunk.cpp @@ -0,0 +1,156 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_chunk.h" + +#include "compute_chunk_atom.h" +#include "error.h" +#include "modify.h" +#include "update.h" + +using namespace LAMMPS_NS; +/* ---------------------------------------------------------------------- */ + +ComputeChunk::ComputeChunk(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), idchunk(nullptr), cchunk(nullptr) +{ + if (narg < 4) utils::missing_cmd_args(FLERR, std::string("compute ") + style, error); + + // ID of compute chunk/atom + + idchunk = utils::strdup(arg[3]); + + ComputeChunk::init(); + + // chunk-based data + + nchunk = 1; + maxchunk = 0; + firstflag = 1; + massneed = 1; +} + +/* ---------------------------------------------------------------------- */ + +ComputeChunk::~ComputeChunk() +{ + delete[] idchunk; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeChunk::init() +{ + cchunk = dynamic_cast(modify->get_compute_by_id(idchunk)); + if (!cchunk) + error->all(FLERR, "Chunk/atom compute {} does not exist or is incorrect style for compute {}", + idchunk, style); +} + +/* ---------------------------------------------------------------------- + common code used by all /chunk computes +------------------------------------------------------------------------- */ + +void ComputeChunk::compute_vector() +{ + invoked_vector = update->ntimestep; + + // compute chunk/atom assigns atoms to chunk IDs + // extract ichunk index vector from compute + // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms + + nchunk = cchunk->setup_chunks(); + cchunk->compute_ichunk(); + + if (nchunk > maxchunk) allocate(); + size_vector = nchunk; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeChunk::compute_array() +{ + invoked_array = update->ntimestep; + + // compute chunk/atom assigns atoms to chunk IDs + // extract ichunk index vector from compute + // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms + + nchunk = cchunk->setup_chunks(); + cchunk->compute_ichunk(); + + if (nchunk > maxchunk) allocate(); + size_array_rows = nchunk; +} + +/* ---------------------------------------------------------------------- + lock methods: called by fix ave/time + these methods ensure vector/array size is locked for Nfreq epoch + by passing lock info along to compute chunk/atom +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + increment lock counter +------------------------------------------------------------------------- */ + +void ComputeChunk::lock_enable() +{ + cchunk->lockcount++; +} + +/* ---------------------------------------------------------------------- + decrement lock counter in compute chunk/atom, it if still exists +------------------------------------------------------------------------- */ + +void ComputeChunk::lock_disable() +{ + cchunk = dynamic_cast(modify->get_compute_by_id(idchunk)); + if (cchunk) cchunk->lockcount--; +} + +/* ---------------------------------------------------------------------- + calculate and return # of chunks = length of vector/array +------------------------------------------------------------------------- */ + +int ComputeChunk::lock_length() +{ + nchunk = cchunk->setup_chunks(); + return nchunk; +} + +/* ---------------------------------------------------------------------- + set the lock from startstep to stopstep +------------------------------------------------------------------------- */ + +void ComputeChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep) +{ + cchunk->lock(fixptr, startstep, stopstep); +} + +/* ---------------------------------------------------------------------- + unset the lock +------------------------------------------------------------------------- */ + +void ComputeChunk::unlock(Fix *fixptr) +{ + cchunk->unlock(fixptr); +} + +/* ---------------------------------------------------------------------- + memory usage of local data +------------------------------------------------------------------------- */ + +double ComputeChunk::memory_usage() +{ + return sizeof(ComputeChunk) + sizeof(ComputeChunkAtom); +} diff --git a/src/compute_chunk.h b/src/compute_chunk.h new file mode 100644 index 0000000000..0c94f00bb0 --- /dev/null +++ b/src/compute_chunk.h @@ -0,0 +1,49 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_COMPUTE_CHUNK_H +#define LMP_COMPUTE_CHUNK_H + +#include "compute.h" + +namespace LAMMPS_NS { +class ComputeChunkAtom; +class Fix; + +class ComputeChunk : public Compute { + public: + char *idchunk; // fields accessed by other classes + + ComputeChunk(class LAMMPS *, int, char **); + ~ComputeChunk() override; + void init() override; + void compute_vector() override; + void compute_array() override; + + void lock_enable() override; + void lock_disable() override; + int lock_length() override; + void lock(Fix *, bigint, bigint) override; + void unlock(Fix *) override; + + double memory_usage() override; + + protected: + int nchunk, maxchunk; + int firstflag, massneed; + ComputeChunkAtom *cchunk; + + virtual void allocate(){}; +}; +} // namespace LAMMPS_NS +#endif diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp index f5c68c8f25..fc70a3246f 100644 --- a/src/compute_chunk_atom.cpp +++ b/src/compute_chunk_atom.cpp @@ -691,9 +691,10 @@ void ComputeChunkAtom::compute_ichunk() if (invoked_ichunk == update->ntimestep) return; // if old IDs persist via storage in fixstore, then just retrieve them - // yes if idsflag = ONCE, and already done once + // restore = yes if idsflag = ONCE, and already done once // or if idsflag = NFREQ and lock is in place and are on later timestep // else proceed to recalculate per-atom chunk assignments + // if restoring, update invoked_ichunk only for NFREQ case const int nlocal = atom->nlocal; int restore = 0; @@ -701,7 +702,7 @@ void ComputeChunkAtom::compute_ichunk() if (idsflag == NFREQ && lockfix && update->ntimestep > lockstart) restore = 1; if (restore) { - invoked_ichunk = update->ntimestep; + if (idsflag == NFREQ) invoked_ichunk = update->ntimestep; double *vstore = fixstore->vstore; for (i = 0; i < nlocal; i++) ichunk[i] = static_cast(vstore[i]); return; diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp index 7cd80545ee..582bd4f6fe 100644 --- a/src/compute_com_chunk.cpp +++ b/src/compute_com_chunk.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -19,22 +18,18 @@ #include "domain.h" #include "error.h" #include "memory.h" -#include "modify.h" -#include "update.h" - -#include using namespace LAMMPS_NS; -enum{ONCE,NFREQ,EVERY}; +enum { ONCE, NFREQ, EVERY }; /* ---------------------------------------------------------------------- */ ComputeCOMChunk::ComputeCOMChunk(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - idchunk(nullptr), masstotal(nullptr), massproc(nullptr), com(nullptr), comall(nullptr) + ComputeChunk(lmp, narg, arg), masstotal(nullptr), massproc(nullptr), com(nullptr), + comall(nullptr) { - if (narg != 4) error->all(FLERR,"Illegal compute com/chunk command"); + if (narg != 4) error->all(FLERR, "Illegal compute com/chunk command"); array_flag = 1; size_array_cols = 3; @@ -42,26 +37,14 @@ ComputeCOMChunk::ComputeCOMChunk(LAMMPS *lmp, int narg, char **arg) : size_array_rows_variable = 1; extarray = 0; - // ID of compute chunk/atom - - idchunk = utils::strdup(arg[3]); - ComputeCOMChunk::init(); - - // chunk-based data - - nchunk = 1; - maxchunk = 0; - allocate(); - - firstflag = massneed = 1; + ComputeCOMChunk::allocate(); } /* ---------------------------------------------------------------------- */ ComputeCOMChunk::~ComputeCOMChunk() { - delete [] idchunk; memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(com); @@ -70,18 +53,6 @@ ComputeCOMChunk::~ComputeCOMChunk() /* ---------------------------------------------------------------------- */ -void ComputeCOMChunk::init() -{ - int icompute = modify->find_compute(idchunk); - if (icompute < 0) - error->all(FLERR,"Chunk/atom compute does not exist for compute com/chunk"); - cchunk = dynamic_cast(modify->compute[icompute]); - if (strcmp(cchunk->style,"chunk/atom") != 0) - error->all(FLERR,"Compute com/chunk does not use chunk/atom compute"); -} - -/* ---------------------------------------------------------------------- */ - void ComputeCOMChunk::setup() { // one-time calculation of per-chunk mass @@ -101,23 +72,12 @@ void ComputeCOMChunk::compute_array() double massone; double unwrap[3]; - invoked_array = update->ntimestep; - - // compute chunk/atom assigns atoms to chunk IDs - // extract ichunk index vector from compute - // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms - - nchunk = cchunk->setup_chunks(); - cchunk->compute_ichunk(); + ComputeChunk::compute_array(); int *ichunk = cchunk->ichunk; - if (nchunk > maxchunk) allocate(); - size_array_rows = nchunk; - // zero local per-chunk values - for (int i = 0; i < nchunk; i++) - com[i][0] = com[i][1] = com[i][2] = 0.0; + for (int i = 0; i < nchunk; i++) com[i][0] = com[i][1] = com[i][2] = 0.0; if (massneed) for (int i = 0; i < nchunk; i++) massproc[i] = 0.0; @@ -133,86 +93,32 @@ void ComputeCOMChunk::compute_array() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - domain->unmap(x[i],image[i],unwrap); + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + domain->unmap(x[i], image[i], unwrap); com[index][0] += unwrap[0] * massone; com[index][1] += unwrap[1] * massone; com[index][2] += unwrap[2] * massone; if (massneed) massproc[index] += massone; } - MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); - if (massneed) - MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&com[0][0], &comall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world); + if (massneed) MPI_Allreduce(massproc, masstotal, nchunk, MPI_DOUBLE, MPI_SUM, world); for (int i = 0; i < nchunk; i++) { if (masstotal[i] > 0.0) { comall[i][0] /= masstotal[i]; comall[i][1] /= masstotal[i]; comall[i][2] /= masstotal[i]; - } else comall[i][0] = comall[i][1] = comall[i][2] = 0.0; + } else + comall[i][0] = comall[i][1] = comall[i][2] = 0.0; } } -/* ---------------------------------------------------------------------- - lock methods: called by fix ave/time - these methods ensure vector/array size is locked for Nfreq epoch - by passing lock info along to compute chunk/atom -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - increment lock counter -------------------------------------------------------------------------- */ - -void ComputeCOMChunk::lock_enable() -{ - cchunk->lockcount++; -} - -/* ---------------------------------------------------------------------- - decrement lock counter in compute chunk/atom, it if still exists -------------------------------------------------------------------------- */ - -void ComputeCOMChunk::lock_disable() -{ - int icompute = modify->find_compute(idchunk); - if (icompute >= 0) { - cchunk = dynamic_cast(modify->compute[icompute]); - cchunk->lockcount--; - } -} - -/* ---------------------------------------------------------------------- - calculate and return # of chunks = length of vector/array -------------------------------------------------------------------------- */ - -int ComputeCOMChunk::lock_length() -{ - nchunk = cchunk->setup_chunks(); - return nchunk; -} - -/* ---------------------------------------------------------------------- - set the lock from startstep to stopstep -------------------------------------------------------------------------- */ - -void ComputeCOMChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep) -{ - cchunk->lock(fixptr,startstep,stopstep); -} - -/* ---------------------------------------------------------------------- - unset the lock -------------------------------------------------------------------------- */ - -void ComputeCOMChunk::unlock(Fix *fixptr) -{ - cchunk->unlock(fixptr); -} - /* ---------------------------------------------------------------------- free and reallocate per-chunk arrays ------------------------------------------------------------------------- */ @@ -224,10 +130,10 @@ void ComputeCOMChunk::allocate() memory->destroy(com); memory->destroy(comall); maxchunk = nchunk; - memory->create(massproc,maxchunk,"com/chunk:massproc"); - memory->create(masstotal,maxchunk,"com/chunk:masstotal"); - memory->create(com,maxchunk,3,"com/chunk:com"); - memory->create(comall,maxchunk,3,"com/chunk:comall"); + memory->create(massproc, maxchunk, "com/chunk:massproc"); + memory->create(masstotal, maxchunk, "com/chunk:masstotal"); + memory->create(com, maxchunk, 3, "com/chunk:com"); + memory->create(comall, maxchunk, 3, "com/chunk:comall"); array = comall; } @@ -237,7 +143,8 @@ void ComputeCOMChunk::allocate() double ComputeCOMChunk::memory_usage() { - double bytes = (bigint) maxchunk * 2 * sizeof(double); - bytes += (double) maxchunk * 2*3 * sizeof(double); + double bytes = ComputeChunk::memory_usage(); + bytes += (bigint) maxchunk * 2 * sizeof(double); + bytes += (double) maxchunk * 2 * 3 * sizeof(double); return bytes; } diff --git a/src/compute_com_chunk.h b/src/compute_com_chunk.h index c617e181fe..17731eb4b5 100644 --- a/src/compute_com_chunk.h +++ b/src/compute_com_chunk.h @@ -20,42 +20,26 @@ ComputeStyle(com/chunk,ComputeCOMChunk); #ifndef LMP_COMPUTE_COM_CHUNK_H #define LMP_COMPUTE_COM_CHUNK_H -#include "compute.h" +#include "compute_chunk.h" namespace LAMMPS_NS { -class Fix; - -class ComputeCOMChunk : public Compute { +class ComputeCOMChunk : public ComputeChunk { public: - char *idchunk; // fields accessed by other classes double *masstotal; ComputeCOMChunk(class LAMMPS *, int, char **); ~ComputeCOMChunk() override; - void init() override; void setup() override; void compute_array() override; - void lock_enable() override; - void lock_disable() override; - int lock_length() override; - void lock(Fix *, bigint, bigint) override; - void unlock(Fix *) override; - double memory_usage() override; private: - int nchunk, maxchunk; - int firstflag, massneed; - class ComputeChunkAtom *cchunk; - double *massproc; double **com, **comall; - void allocate(); + void allocate() override; }; - } // namespace LAMMPS_NS - #endif #endif diff --git a/src/compute_count_type.cpp b/src/compute_count_type.cpp new file mode 100644 index 0000000000..3cb2e6bc3a --- /dev/null +++ b/src/compute_count_type.cpp @@ -0,0 +1,400 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_count_type.h" + +#include "atom.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "group.h" +#include "update.h" + +using namespace LAMMPS_NS; + +enum { ATOM, BOND, ANGLE, DIHEDRAL, IMPROPER }; + +/* ---------------------------------------------------------------------- */ + +ComputeCountType::ComputeCountType(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), count(nullptr), bcount_me(nullptr), bcount(nullptr) +{ + if (narg != 4) error->all(FLERR, "Incorrect number of args for compute count/type command"); + + // process args + + if (strcmp(arg[3], "atom") == 0) + mode = ATOM; + else if (strcmp(arg[3], "bond") == 0) + mode = BOND; + else if (strcmp(arg[3], "angle") == 0) + mode = ANGLE; + else if (strcmp(arg[3], "dihedral") == 0) + mode = DIHEDRAL; + else if (strcmp(arg[3], "improper") == 0) + mode = IMPROPER; + else + error->all(FLERR, "Invalid compute count/type keyword {}", arg[3]); + + // error check + + if (mode == BOND && !atom->nbondtypes) + error->all(FLERR, "Compute count/type bond command with no bonds defined"); + if (mode == ANGLE && !atom->nangletypes) + error->all(FLERR, "Compute count/type bond command with no angles defined"); + if (mode == DIHEDRAL && !atom->ndihedraltypes) + error->all(FLERR, "Compute count/type dihedral command with no dihedrals defined"); + if (mode == IMPROPER && !atom->nimpropertypes) + error->all(FLERR, "Compute count/type improper command with no impropers defined"); + + // set vector lengths + + if (mode == ATOM) { + vector_flag = 1; + size_vector = atom->ntypes; + extvector = 1; + } else if (mode == BOND) { + scalar_flag = vector_flag = 1; + size_vector = atom->nbondtypes; + extscalar = 1; + extvector = 1; + } else if (mode == ANGLE) { + vector_flag = 1; + size_vector = atom->nangletypes; + extvector = 1; + } else if (mode == DIHEDRAL) { + vector_flag = 1; + size_vector = atom->ndihedraltypes; + extvector = 1; + } else if (mode == IMPROPER) { + vector_flag = 1; + size_vector = atom->nimpropertypes; + extvector = 1; + } + + // output vector + + vector = new double[size_vector]; + + // work vectors + + count = new int[size_vector]; + bcount_me = new bigint[size_vector]; + bcount = new bigint[size_vector]; +} + +/* ---------------------------------------------------------------------- */ + +ComputeCountType::~ComputeCountType() +{ + delete[] vector; + + delete[] count; + delete[] bcount_me; + delete[] bcount; +} + +/* ---------------------------------------------------------------------- + only invoked for mode = BOND to count broken bonds + broken bonds have bond_type = 0 +---------------------------------------------------------------------- */ + +double ComputeCountType::compute_scalar() +{ + invoked_scalar = update->ntimestep; + + int *num_bond = atom->num_bond; + int **bond_type = atom->bond_type; + int nlocal = atom->nlocal; + + // count broken bonds with bond_type = 0 + // ignore group setting since 2 atoms in a broken bond + // can be arbitrarily far apart + + int count = 0; + for (int i = 0; i < nlocal; i++) { + int nbond = num_bond[i]; + for (int m = 0; m < nbond; m++) + if (bond_type[i][m] == 0) count++; + } + + // sum across procs as bigint, then convert to double + // correct for double counting if newton_bond off + + bigint bcount = 0; + bigint bcount_me = count; + MPI_Allreduce(&bcount_me, &bcount, 1, MPI_LMP_BIGINT, MPI_SUM, world); + if (force->newton_bond == 0) bcount /= 2; + + if (bcount > MAXDOUBLEINT) error->all(FLERR, "Compute count/type overflow"); + scalar = bcount; + return scalar; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeCountType::compute_vector() +{ + invoked_vector = update->ntimestep; + + int nvec; + + if (mode == ATOM) + nvec = count_atoms(); + else if (mode == BOND) + nvec = count_bonds(); + else if (mode == ANGLE) + nvec = count_angles(); + else if (mode == DIHEDRAL) + nvec = count_dihedrals(); + else if (mode == IMPROPER) + nvec = count_impropers(); + + // sum across procs as bigint, then convert to double + // correct for multiple counting if newton_bond off + + for (int m = 0; m < nvec; m++) bcount_me[m] = count[m]; + MPI_Allreduce(bcount_me, bcount, nvec, MPI_LMP_BIGINT, MPI_SUM, world); + + if (force->newton_bond == 0) { + if (mode == BOND) + for (int m = 0; m < nvec; m++) bcount[m] /= 2; + else if (mode == ANGLE) + for (int m = 0; m < nvec; m++) bcount[m] /= 3; + if (mode == DIHEDRAL || mode == IMPROPER) + for (int m = 0; m < nvec; m++) bcount[m] /= 4; + } + + for (int m = 0; m < nvec; m++) + if (bcount[m] > MAXDOUBLEINT) error->all(FLERR, "Compute count/type overflow"); + for (int m = 0; m < nvec; m++) vector[m] = bcount[m]; +} + +/* ---------------------------------------------------------------------- + count atoms by type + atom must be in group to be counted +---------------------------------------------------------------------- */ + +int ComputeCountType::count_atoms() +{ + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + int ntypes = atom->ntypes; + + for (int m = 0; m < ntypes; m++) count[m] = 0; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) count[type[i] - 1]++; + + return ntypes; +} + +/* ---------------------------------------------------------------------- + count bonds by type + both atoms in bond must be in group to be counted + skip type = 0 bonds, they are counted by compute_scalar() + bond types can be negative, count them as if positive +---------------------------------------------------------------------- */ + +int ComputeCountType::count_bonds() +{ + tagint **bond_atom = atom->bond_atom; + int **bond_type = atom->bond_type; + int *num_bond = atom->num_bond; + int *mask = atom->mask; + int nlocal = atom->nlocal; + int nbondtypes = atom->nbondtypes; + + int flag = 0; + for (int m = 0; m < nbondtypes; m++) count[m] = 0; + + for (int i = 0; i < nlocal; i++) { + int nbond = num_bond[i]; + for (int m = 0; m < nbond; m++) { + int itype = bond_type[i][m]; + if (itype == 0) continue; + + int j = atom->map(bond_atom[i][m]); + if (j < 0) { + flag = 1; + continue; + } + + if ((mask[i] & groupbit) && (mask[j] & groupbit)) { + if (itype > 0) + count[itype - 1]++; + else + count[-itype - 1]++; + } + } + } + + int flagany; + MPI_Allreduce(&flag, &flagany, 1, MPI_INT, MPI_SUM, world); + if (flagany) error->all(FLERR, "Missing bond atom in compute count/type"); + + return nbondtypes; +} + +/* ---------------------------------------------------------------------- + count angles by type + all 3 atoms in angle must be in group to be counted + angle types can be negative, count them as if positive +---------------------------------------------------------------------- */ + +int ComputeCountType::count_angles() +{ + tagint **angle_atom1 = atom->angle_atom1; + tagint **angle_atom2 = atom->angle_atom2; + tagint **angle_atom3 = atom->angle_atom3; + int **angle_type = atom->angle_type; + int *num_angle = atom->num_angle; + int *mask = atom->mask; + int nlocal = atom->nlocal; + int nangletypes = atom->nangletypes; + + int flag = 0; + for (int m = 0; m < nangletypes; m++) count[m] = 0; + + for (int i = 0; i < nlocal; i++) { + int nangle = num_angle[i]; + for (int m = 0; m < nangle; m++) { + int itype = angle_type[i][m]; + + int j1 = atom->map(angle_atom1[i][m]); + int j2 = atom->map(angle_atom2[i][m]); + int j3 = atom->map(angle_atom3[i][m]); + if (j1 < 0 || j2 < 0 || j3 < 0) { + flag = 1; + continue; + } + + if ((mask[j1] & groupbit) && (mask[j2] & groupbit) && (mask[j3] & groupbit)) { + if (itype > 0) + count[itype - 1]++; + else if (itype < 0) + count[-itype - 1]++; + } + } + } + + int flagany; + MPI_Allreduce(&flag, &flagany, 1, MPI_INT, MPI_SUM, world); + if (flagany) error->all(FLERR, "Missing angle atom in compute count/type"); + + return nangletypes; +} + +/* ---------------------------------------------------------------------- + count dihedrals by type + all 4 atoms in dihedral must be in group to be counted + dihedral types can be negative, count them as if positive +---------------------------------------------------------------------- */ + +int ComputeCountType::count_dihedrals() +{ + tagint **dihedral_atom1 = atom->dihedral_atom1; + tagint **dihedral_atom2 = atom->dihedral_atom2; + tagint **dihedral_atom3 = atom->dihedral_atom3; + tagint **dihedral_atom4 = atom->dihedral_atom4; + int **dihedral_type = atom->dihedral_type; + int *num_dihedral = atom->num_dihedral; + int *mask = atom->mask; + int nlocal = atom->nlocal; + int ndihedraltypes = atom->ndihedraltypes; + + int flag = 0; + for (int m = 0; m < ndihedraltypes; m++) count[m] = 0; + + for (int i = 0; i < nlocal; i++) { + int ndihedral = num_dihedral[i]; + for (int m = 0; m < ndihedral; m++) { + int itype = dihedral_type[i][m]; + + int j1 = atom->map(dihedral_atom1[i][m]); + int j2 = atom->map(dihedral_atom2[i][m]); + int j3 = atom->map(dihedral_atom3[i][m]); + int j4 = atom->map(dihedral_atom4[i][m]); + if (j1 < 0 || j2 < 0 || j3 < 0 || j4 < 0) { + flag = 1; + continue; + } + + if ((mask[j1] & groupbit) && (mask[j2] & groupbit) && (mask[j3] & groupbit) && + (mask[j4] & groupbit)) { + if (itype > 0) + count[itype - 1]++; + else if (itype < 0) + count[-itype - 1]++; + } + } + } + + int flagany; + MPI_Allreduce(&flag, &flagany, 1, MPI_INT, MPI_SUM, world); + if (flagany) error->all(FLERR, "Missing dihedral atom in compute count/type"); + + return ndihedraltypes; +} + +/* ---------------------------------------------------------------------- + count impropers by type + all 4 atoms in improper must be in group to be counted + improper types can be negative, count them as if positive +---------------------------------------------------------------------- */ + +int ComputeCountType::count_impropers() +{ + tagint **improper_atom1 = atom->improper_atom1; + tagint **improper_atom2 = atom->improper_atom2; + tagint **improper_atom3 = atom->improper_atom3; + tagint **improper_atom4 = atom->improper_atom4; + int **improper_type = atom->improper_type; + int *num_improper = atom->num_improper; + int *mask = atom->mask; + int nlocal = atom->nlocal; + int nimpropertypes = atom->nimpropertypes; + + int flag = 0; + for (int m = 0; m < nimpropertypes; m++) count[m] = 0; + + for (int i = 0; i < nlocal; i++) { + int nimproper = num_improper[i]; + for (int m = 0; m < nimproper; m++) { + int itype = improper_type[i][m]; + + int j1 = atom->map(improper_atom1[i][m]); + int j2 = atom->map(improper_atom2[i][m]); + int j3 = atom->map(improper_atom3[i][m]); + int j4 = atom->map(improper_atom4[i][m]); + if (j1 < 0 || j2 < 0 || j3 < 0 || j4 < 0) { + flag = 1; + continue; + } + + if ((mask[j1] & groupbit) && (mask[j2] & groupbit) && (mask[j3] & groupbit) && + (mask[j4] & groupbit)) { + if (itype > 0) + count[itype - 1]++; + else if (itype < 0) + count[-itype - 1]++; + } + } + } + + int flagany; + MPI_Allreduce(&flag, &flagany, 1, MPI_INT, MPI_SUM, world); + if (flagany) error->all(FLERR, "Missing improper atom in compute count/type"); + + return nimpropertypes; +} diff --git a/src/compute_count_type.h b/src/compute_count_type.h new file mode 100644 index 0000000000..b766edfae8 --- /dev/null +++ b/src/compute_count_type.h @@ -0,0 +1,52 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(count/type,ComputeCountType); +// clang-format on +#else + +#ifndef LMP_COMPUTE_COMPUTE_TYPE_H +#define LMP_COMPUTE_COMPUTE_TYPE_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeCountType : public Compute { + public: + ComputeCountType(class LAMMPS *, int, char **); + ~ComputeCountType() override; + void init() override {} + double compute_scalar() override; + void compute_vector() override; + + protected: + int mode; + + int *count; + bigint *bcount_me; + bigint *bcount; + + int count_atoms(); + int count_bonds(); + int count_angles(); + int count_dihedrals(); + int count_impropers(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp index 582a9f8652..8068ac583c 100644 --- a/src/compute_dipole_chunk.cpp +++ b/src/compute_dipole_chunk.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -22,8 +21,6 @@ #include "force.h" #include "math_special.h" #include "memory.h" -#include "modify.h" -#include "update.h" #include #include @@ -36,13 +33,10 @@ enum { MASSCENTER, GEOMCENTER }; /* ---------------------------------------------------------------------- */ ComputeDipoleChunk::ComputeDipoleChunk(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - idchunk(nullptr), massproc(nullptr), masstotal(nullptr), chrgproc(nullptr), - chrgtotal(nullptr), com(nullptr), - comall(nullptr), dipole(nullptr), dipoleall(nullptr) + ComputeChunk(lmp, narg, arg), massproc(nullptr), masstotal(nullptr), chrgproc(nullptr), + chrgtotal(nullptr), com(nullptr), comall(nullptr), dipole(nullptr), dipoleall(nullptr) { - if ((narg != 4) && (narg != 5)) - error->all(FLERR,"Illegal compute dipole/chunk command"); + if ((narg != 4) && (narg != 5)) error->all(FLERR, "Illegal compute dipole/chunk command"); array_flag = 1; size_array_cols = 4; @@ -50,32 +44,25 @@ ComputeDipoleChunk::ComputeDipoleChunk(LAMMPS *lmp, int narg, char **arg) : size_array_rows_variable = 1; extarray = 0; - // ID of compute chunk/atom - - idchunk = utils::strdup(arg[3]); - usecenter = MASSCENTER; if (narg == 5) { - if (strncmp(arg[4],"geom",4) == 0) usecenter = GEOMCENTER; - else if (strcmp(arg[4],"mass") == 0) usecenter = MASSCENTER; - else error->all(FLERR,"Illegal compute dipole/chunk command"); + if (strncmp(arg[4], "geom", 4) == 0) + usecenter = GEOMCENTER; + else if (strcmp(arg[4], "mass") == 0) + usecenter = MASSCENTER; + else + error->all(FLERR, "Illegal compute dipole/chunk command"); } ComputeDipoleChunk::init(); - - // chunk-based data - - nchunk = 1; - maxchunk = 0; - allocate(); + ComputeDipoleChunk::allocate(); } /* ---------------------------------------------------------------------- */ ComputeDipoleChunk::~ComputeDipoleChunk() { - delete [] idchunk; memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(chrgproc); @@ -90,40 +77,23 @@ ComputeDipoleChunk::~ComputeDipoleChunk() void ComputeDipoleChunk::init() { - int icompute = modify->find_compute(idchunk); - if (icompute < 0) - error->all(FLERR,"Chunk/atom compute does not exist for " - "compute dipole/chunk"); - cchunk = dynamic_cast(modify->compute[icompute]); - if (strcmp(cchunk->style,"chunk/atom") != 0) - error->all(FLERR,"Compute dipole/chunk does not use chunk/atom compute"); + ComputeChunk::init(); - if ((force->pair_match("/tip4p/",0) != nullptr) && (comm->me == 0)) - error->warning(FLERR,"Computed dipole moments may be incorrect when " - "using a tip4p pair style"); + if ((force->pair_match("tip4p/", 0) != nullptr) && (comm->me == 0)) + error->warning(FLERR, "Dipole moments may be incorrect when sing a TIP4P pair style"); } /* ---------------------------------------------------------------------- */ void ComputeDipoleChunk::compute_array() { - int i,index; + int i, index; double massone; double unwrap[3]; - invoked_array = update->ntimestep; - - // compute chunk/atom assigns atoms to chunk IDs - // extract ichunk index vector from compute - // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms - - nchunk = cchunk->setup_chunks(); - cchunk->compute_ichunk(); + ComputeChunk::compute_array(); int *ichunk = cchunk->ichunk; - if (nchunk > maxchunk) allocate(); - size_array_rows = nchunk; - // zero local per-chunk values for (i = 0; i < nchunk; i++) { @@ -147,14 +117,17 @@ void ComputeDipoleChunk::compute_array() for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; if (usecenter == MASSCENTER) { - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - } else massone = 1.0; // usecenter == GEOMCENTER + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + } else + massone = 1.0; // usecenter == GEOMCENTER - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i], image[i], unwrap); massproc[index] += massone; if (atom->q_flag) chrgproc[index] += atom->q[i]; com[index][0] += unwrap[0] * massone; @@ -162,9 +135,9 @@ void ComputeDipoleChunk::compute_array() com[index][2] += unwrap[2] * massone; } - MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(chrgproc,chrgtotal,nchunk,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(massproc, masstotal, nchunk, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(chrgproc, chrgtotal, nchunk, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&com[0][0], &comall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world); for (i = 0; i < nchunk; i++) { if (masstotal[i] > 0.0) { @@ -178,13 +151,13 @@ void ComputeDipoleChunk::compute_array() for (i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i], image[i], unwrap); if (atom->q_flag) { - dipole[index][0] += q[i]*unwrap[0]; - dipole[index][1] += q[i]*unwrap[1]; - dipole[index][2] += q[i]*unwrap[2]; + dipole[index][0] += q[i] * unwrap[0]; + dipole[index][1] += q[i] * unwrap[1]; + dipole[index][2] += q[i] * unwrap[2]; } if (atom->mu_flag) { dipole[index][0] += mu[i][0]; @@ -194,83 +167,25 @@ void ComputeDipoleChunk::compute_array() } } - MPI_Allreduce(&dipole[0][0],&dipoleall[0][0],4*nchunk, - MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&dipole[0][0], &dipoleall[0][0], 4 * nchunk, MPI_DOUBLE, MPI_SUM, world); for (i = 0; i < nchunk; i++) { // correct for position dependence with charged chunks - dipoleall[i][0] -= chrgtotal[i]*comall[i][0]; - dipoleall[i][1] -= chrgtotal[i]*comall[i][1]; - dipoleall[i][2] -= chrgtotal[i]*comall[i][2]; + dipoleall[i][0] -= chrgtotal[i] * comall[i][0]; + dipoleall[i][1] -= chrgtotal[i] * comall[i][1]; + dipoleall[i][2] -= chrgtotal[i] * comall[i][2]; // compute total dipole moment - dipoleall[i][3] = sqrt(square(dipoleall[i][0]) - + square(dipoleall[i][1]) - + square(dipoleall[i][2])); + dipoleall[i][3] = + sqrt(square(dipoleall[i][0]) + square(dipoleall[i][1]) + square(dipoleall[i][2])); } } - -/* ---------------------------------------------------------------------- - lock methods: called by fix ave/time - these methods ensure vector/array size is locked for Nfreq epoch - by passing lock info along to compute chunk/atom -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - increment lock counter -------------------------------------------------------------------------- */ - -void ComputeDipoleChunk::lock_enable() -{ - cchunk->lockcount++; -} - -/* ---------------------------------------------------------------------- - decrement lock counter in compute chunk/atom, it if still exists -------------------------------------------------------------------------- */ - -void ComputeDipoleChunk::lock_disable() -{ - int icompute = modify->find_compute(idchunk); - if (icompute >= 0) { - cchunk = dynamic_cast(modify->compute[icompute]); - cchunk->lockcount--; - } -} - -/* ---------------------------------------------------------------------- - calculate and return # of chunks = length of vector/array -------------------------------------------------------------------------- */ - -int ComputeDipoleChunk::lock_length() -{ - nchunk = cchunk->setup_chunks(); - return nchunk; -} - -/* ---------------------------------------------------------------------- - set the lock from startstep to stopstep -------------------------------------------------------------------------- */ - -void ComputeDipoleChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep) -{ - cchunk->lock(fixptr,startstep,stopstep); -} - -/* ---------------------------------------------------------------------- - unset the lock -------------------------------------------------------------------------- */ - -void ComputeDipoleChunk::unlock(Fix *fixptr) -{ - cchunk->unlock(fixptr); -} - /* ---------------------------------------------------------------------- free and reallocate per-chunk arrays ------------------------------------------------------------------------- */ void ComputeDipoleChunk::allocate() { + ComputeChunk::allocate(); memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(chrgproc); @@ -280,14 +195,14 @@ void ComputeDipoleChunk::allocate() memory->destroy(dipole); memory->destroy(dipoleall); maxchunk = nchunk; - memory->create(massproc,maxchunk,"dipole/chunk:massproc"); - memory->create(masstotal,maxchunk,"dipole/chunk:masstotal"); - memory->create(chrgproc,maxchunk,"dipole/chunk:chrgproc"); - memory->create(chrgtotal,maxchunk,"dipole/chunk:chrgtotal"); - memory->create(com,maxchunk,3,"dipole/chunk:com"); - memory->create(comall,maxchunk,3,"dipole/chunk:comall"); - memory->create(dipole,maxchunk,4,"dipole/chunk:dipole"); - memory->create(dipoleall,maxchunk,4,"dipole/chunk:dipoleall"); + memory->create(massproc, maxchunk, "dipole/chunk:massproc"); + memory->create(masstotal, maxchunk, "dipole/chunk:masstotal"); + memory->create(chrgproc, maxchunk, "dipole/chunk:chrgproc"); + memory->create(chrgtotal, maxchunk, "dipole/chunk:chrgtotal"); + memory->create(com, maxchunk, 3, "dipole/chunk:com"); + memory->create(comall, maxchunk, 3, "dipole/chunk:comall"); + memory->create(dipole, maxchunk, 4, "dipole/chunk:dipole"); + memory->create(dipoleall, maxchunk, 4, "dipole/chunk:dipoleall"); array = dipoleall; } @@ -297,8 +212,9 @@ void ComputeDipoleChunk::allocate() double ComputeDipoleChunk::memory_usage() { - double bytes = (bigint) maxchunk * 2 * sizeof(double); - bytes += (double)maxchunk * 2*3 * sizeof(double); - bytes += (double)maxchunk * 2*4 * sizeof(double); + double bytes = ComputeChunk::memory_usage(); + bytes += (bigint) maxchunk * 2 * sizeof(double); + bytes += (double) maxchunk * 2 * 3 * sizeof(double); + bytes += (double) maxchunk * 2 * 4 * sizeof(double); return bytes; } diff --git a/src/compute_dipole_chunk.h b/src/compute_dipole_chunk.h index 42198fe478..603e6a4353 100644 --- a/src/compute_dipole_chunk.h +++ b/src/compute_dipole_chunk.h @@ -20,38 +20,28 @@ ComputeStyle(dipole/chunk,ComputeDipoleChunk); #ifndef LMP_COMPUTE_DIPOLE_CHUNK_H #define LMP_COMPUTE_DIPOLE_CHUNK_H -#include "compute.h" +#include "compute_chunk.h" namespace LAMMPS_NS { class Fix; -class ComputeDipoleChunk : public Compute { +class ComputeDipoleChunk : public ComputeChunk { public: ComputeDipoleChunk(class LAMMPS *, int, char **); ~ComputeDipoleChunk() override; void init() override; void compute_array() override; - void lock_enable() override; - void lock_disable() override; - int lock_length() override; - void lock(Fix *, bigint, bigint) override; - void unlock(Fix *) override; - double memory_usage() override; - private: - int nchunk, maxchunk; - char *idchunk; - class ComputeChunkAtom *cchunk; - + protected: double *massproc, *masstotal; double *chrgproc, *chrgtotal; double **com, **comall; double **dipole, **dipoleall; int usecenter; - void allocate(); + void allocate() override; }; } // namespace LAMMPS_NS diff --git a/src/compute_erotate_sphere.h b/src/compute_erotate_sphere.h index 06262b89ef..149ec9870d 100644 --- a/src/compute_erotate_sphere.h +++ b/src/compute_erotate_sphere.h @@ -31,7 +31,7 @@ class ComputeERotateSphere : public Compute { void init() override; double compute_scalar() override; - private: + protected: double pfactor; }; diff --git a/src/compute_erotate_sphere_atom.cpp b/src/compute_erotate_sphere_atom.cpp index fc9016c06a..9bfa0afaea 100644 --- a/src/compute_erotate_sphere_atom.cpp +++ b/src/compute_erotate_sphere_atom.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories diff --git a/src/compute_gyration.cpp b/src/compute_gyration.cpp index 74220fb9f6..b8177d5cc0 100644 --- a/src/compute_gyration.cpp +++ b/src/compute_gyration.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -14,20 +13,19 @@ #include "compute_gyration.h" -#include "update.h" #include "atom.h" -#include "group.h" #include "domain.h" #include "error.h" +#include "group.h" +#include "update.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -ComputeGyration::ComputeGyration(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg) +ComputeGyration::ComputeGyration(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg != 3) error->all(FLERR,"Illegal compute gyration command"); + if (narg != 3) error->all(FLERR, "Illegal compute gyration command"); scalar_flag = vector_flag = 1; size_vector = 6; @@ -41,7 +39,7 @@ ComputeGyration::ComputeGyration(LAMMPS *lmp, int narg, char **arg) : ComputeGyration::~ComputeGyration() { - delete [] vector; + delete[] vector; } /* ---------------------------------------------------------------------- */ @@ -59,8 +57,8 @@ double ComputeGyration::compute_scalar() double xcm[3]; if (group->dynamic[igroup]) masstotal = group->mass(igroup); - group->xcm(igroup,masstotal,xcm); - scalar = group->gyration(igroup,masstotal,xcm); + group->xcm(igroup, masstotal, xcm); + scalar = group->gyration(igroup, masstotal, xcm); return scalar; } @@ -75,7 +73,7 @@ void ComputeGyration::compute_vector() invoked_vector = update->ntimestep; double xcm[3]; - group->xcm(igroup,masstotal,xcm); + group->xcm(igroup, masstotal, xcm); double **x = atom->x; int *mask = atom->mask; @@ -85,7 +83,7 @@ void ComputeGyration::compute_vector() double *rmass = atom->rmass; int nlocal = atom->nlocal; - double dx,dy,dz,massone; + double dx, dy, dz, massone; double unwrap[3]; double rg[6]; @@ -93,24 +91,25 @@ void ComputeGyration::compute_vector() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i], image[i], unwrap); dx = unwrap[0] - xcm[0]; dy = unwrap[1] - xcm[1]; dz = unwrap[2] - xcm[2]; - rg[0] += dx*dx * massone; - rg[1] += dy*dy * massone; - rg[2] += dz*dz * massone; - rg[3] += dx*dy * massone; - rg[4] += dx*dz * massone; - rg[5] += dy*dz * massone; + rg[0] += dx * dx * massone; + rg[1] += dy * dy * massone; + rg[2] += dz * dz * massone; + rg[3] += dx * dy * massone; + rg[4] += dx * dz * massone; + rg[5] += dy * dz * massone; } - MPI_Allreduce(rg,vector,6,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(rg, vector, 6, MPI_DOUBLE, MPI_SUM, world); if (masstotal > 0.0) - for (int i = 0; i < 6; i++) - vector[i] /= masstotal; + for (int i = 0; i < 6; i++) vector[i] /= masstotal; } diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp index 4492d81d18..a02eb7fa4e 100644 --- a/src/compute_gyration_chunk.cpp +++ b/src/compute_gyration_chunk.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -14,31 +13,23 @@ #include "compute_gyration_chunk.h" -#include -#include #include "atom.h" -#include "update.h" -#include "modify.h" #include "compute_chunk_atom.h" #include "domain.h" -#include "memory.h" #include "error.h" +#include "memory.h" + +#include +#include using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ ComputeGyrationChunk::ComputeGyrationChunk(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - idchunk(nullptr), massproc(nullptr), masstotal(nullptr), com(nullptr), comall(nullptr), - rg(nullptr), rgall(nullptr), rgt(nullptr), rgtall(nullptr) + ComputeChunk(lmp, narg, arg), massproc(nullptr), masstotal(nullptr), com(nullptr), + comall(nullptr), rg(nullptr), rgall(nullptr), rgt(nullptr), rgtall(nullptr) { - if (narg < 4) error->all(FLERR,"Illegal compute gyration/chunk command"); - - // ID of compute chunk/atom - - idchunk = utils::strdup(arg[3]); - ComputeGyrationChunk::init(); // optional args @@ -46,10 +37,11 @@ ComputeGyrationChunk::ComputeGyrationChunk(LAMMPS *lmp, int narg, char **arg) : tensor = 0; int iarg = 4; while (iarg < narg) { - if (strcmp(arg[iarg],"tensor") == 0) { + if (strcmp(arg[iarg], "tensor") == 0) { tensor = 1; iarg++; - } else error->all(FLERR,"Illegal compute gyration/chunk command"); + } else + error->all(FLERR, "Illegal compute gyration/chunk command"); } if (tensor) { @@ -65,18 +57,13 @@ ComputeGyrationChunk::ComputeGyrationChunk(LAMMPS *lmp, int narg, char **arg) : extvector = 0; } - // chunk-based data - - nchunk = 1; - maxchunk = 0; - allocate(); + ComputeGyrationChunk::allocate(); } /* ---------------------------------------------------------------------- */ ComputeGyrationChunk::~ComputeGyrationChunk() { - delete [] idchunk; memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(com); @@ -89,26 +76,13 @@ ComputeGyrationChunk::~ComputeGyrationChunk() /* ---------------------------------------------------------------------- */ -void ComputeGyrationChunk::init() -{ - int icompute = modify->find_compute(idchunk); - if (icompute < 0) - error->all(FLERR,"Chunk/atom compute does not exist for " - "compute gyration/chunk"); - cchunk = dynamic_cast(modify->compute[icompute]); - if (strcmp(cchunk->style,"chunk/atom") != 0) - error->all(FLERR,"Compute gyration/chunk does not use chunk/atom compute"); -} - -/* ---------------------------------------------------------------------- */ - void ComputeGyrationChunk::compute_vector() { - int i,index; - double dx,dy,dz,massone; + int i, index; + double dx, dy, dz, massone; double unwrap[3]; - invoked_array = update->ntimestep; + ComputeChunk::compute_vector(); com_chunk(); int *ichunk = cchunk->ichunk; @@ -127,33 +101,34 @@ void ComputeGyrationChunk::compute_vector() for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i], image[i], unwrap); dx = unwrap[0] - comall[index][0]; dy = unwrap[1] - comall[index][1]; dz = unwrap[2] - comall[index][2]; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - rg[index] += (dx*dx + dy*dy + dz*dz) * massone; + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + rg[index] += (dx * dx + dy * dy + dz * dz) * massone; } - MPI_Allreduce(rg,rgall,nchunk,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(rg, rgall, nchunk, MPI_DOUBLE, MPI_SUM, world); for (i = 0; i < nchunk; i++) - if (masstotal[i] > 0.0) - rgall[i] = sqrt(rgall[i]/masstotal[i]); + if (masstotal[i] > 0.0) rgall[i] = sqrt(rgall[i] / masstotal[i]); } /* ---------------------------------------------------------------------- */ void ComputeGyrationChunk::compute_array() { - int i,j,index; - double dx,dy,dz,massone; + int i, j, index; + double dx, dy, dz, massone; double unwrap[3]; - invoked_array = update->ntimestep; + ComputeChunk::compute_array(); com_chunk(); int *ichunk = cchunk->ichunk; @@ -171,34 +146,33 @@ void ComputeGyrationChunk::compute_array() for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i], image[i], unwrap); dx = unwrap[0] - comall[index][0]; dy = unwrap[1] - comall[index][1]; dz = unwrap[2] - comall[index][2]; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - rgt[index][0] += dx*dx * massone; - rgt[index][1] += dy*dy * massone; - rgt[index][2] += dz*dz * massone; - rgt[index][3] += dx*dy * massone; - rgt[index][4] += dx*dz * massone; - rgt[index][5] += dy*dz * massone; + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + rgt[index][0] += dx * dx * massone; + rgt[index][1] += dy * dy * massone; + rgt[index][2] += dz * dz * massone; + rgt[index][3] += dx * dy * massone; + rgt[index][4] += dx * dz * massone; + rgt[index][5] += dy * dz * massone; } - if (nchunk) - MPI_Allreduce(&rgt[0][0],&rgtall[0][0],nchunk*6,MPI_DOUBLE,MPI_SUM,world); + if (nchunk) MPI_Allreduce(&rgt[0][0], &rgtall[0][0], nchunk * 6, MPI_DOUBLE, MPI_SUM, world); for (i = 0; i < nchunk; i++) { if (masstotal[i] > 0.0) { - for (j = 0; j < 6; j++) - rgtall[i][j] = rgtall[i][j]/masstotal[i]; + for (j = 0; j < 6; j++) rgtall[i][j] = rgtall[i][j] / masstotal[i]; } } } - /* ---------------------------------------------------------------------- calculate per-chunk COM, used by both scalar and tensor ------------------------------------------------------------------------- */ @@ -209,18 +183,8 @@ void ComputeGyrationChunk::com_chunk() double massone; double unwrap[3]; - // compute chunk/atom assigns atoms to chunk IDs - // extract ichunk index vector from compute - // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms - - nchunk = cchunk->setup_chunks(); - cchunk->compute_ichunk(); int *ichunk = cchunk->ichunk; - if (nchunk > maxchunk) allocate(); - if (tensor) size_array_rows = nchunk; - else size_vector = nchunk; - // zero local per-chunk values for (int i = 0; i < nchunk; i++) { @@ -240,19 +204,21 @@ void ComputeGyrationChunk::com_chunk() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - domain->unmap(x[i],image[i],unwrap); + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + domain->unmap(x[i], image[i], unwrap); massproc[index] += massone; com[index][0] += unwrap[0] * massone; com[index][1] += unwrap[1] * massone; com[index][2] += unwrap[2] * massone; } - MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(massproc, masstotal, nchunk, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&com[0][0], &comall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world); for (int i = 0; i < nchunk; i++) { if (masstotal[i] > 0.0) { @@ -263,68 +229,13 @@ void ComputeGyrationChunk::com_chunk() } } -/* ---------------------------------------------------------------------- - lock methods: called by fix ave/time - these methods ensure vector/array size is locked for Nfreq epoch - by passing lock info along to compute chunk/atom -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - increment lock counter -------------------------------------------------------------------------- */ - -void ComputeGyrationChunk::lock_enable() -{ - cchunk->lockcount++; -} - -/* ---------------------------------------------------------------------- - decrement lock counter in compute chunk/atom, it if still exists -------------------------------------------------------------------------- */ - -void ComputeGyrationChunk::lock_disable() -{ - int icompute = modify->find_compute(idchunk); - if (icompute >= 0) { - cchunk = dynamic_cast(modify->compute[icompute]); - cchunk->lockcount--; - } -} - -/* ---------------------------------------------------------------------- - calculate and return # of chunks = length of vector/array -------------------------------------------------------------------------- */ - -int ComputeGyrationChunk::lock_length() -{ - nchunk = cchunk->setup_chunks(); - return nchunk; -} - -/* ---------------------------------------------------------------------- - set the lock from startstep to stopstep -------------------------------------------------------------------------- */ - -void ComputeGyrationChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep) -{ - cchunk->lock(fixptr,startstep,stopstep); -} - -/* ---------------------------------------------------------------------- - unset the lock -------------------------------------------------------------------------- */ - -void ComputeGyrationChunk::unlock(Fix *fixptr) -{ - cchunk->unlock(fixptr); -} - /* ---------------------------------------------------------------------- free and reallocate per-chunk arrays ------------------------------------------------------------------------- */ void ComputeGyrationChunk::allocate() { + ComputeChunk::allocate(); memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(com); @@ -334,17 +245,17 @@ void ComputeGyrationChunk::allocate() memory->destroy(rgt); memory->destroy(rgtall); maxchunk = nchunk; - memory->create(massproc,maxchunk,"gyration/chunk:massproc"); - memory->create(masstotal,maxchunk,"gyration/chunk:masstotal"); - memory->create(com,maxchunk,3,"gyration/chunk:com"); - memory->create(comall,maxchunk,3,"gyration/chunk:comall"); + memory->create(massproc, maxchunk, "gyration/chunk:massproc"); + memory->create(masstotal, maxchunk, "gyration/chunk:masstotal"); + memory->create(com, maxchunk, 3, "gyration/chunk:com"); + memory->create(comall, maxchunk, 3, "gyration/chunk:comall"); if (tensor) { - memory->create(rgt,maxchunk,6,"gyration/chunk:rgt"); - memory->create(rgtall,maxchunk,6,"gyration/chunk:rgtall"); + memory->create(rgt, maxchunk, 6, "gyration/chunk:rgt"); + memory->create(rgtall, maxchunk, 6, "gyration/chunk:rgtall"); array = rgtall; } else { - memory->create(rg,maxchunk,"gyration/chunk:rg"); - memory->create(rgall,maxchunk,"gyration/chunk:rgall"); + memory->create(rg, maxchunk, "gyration/chunk:rg"); + memory->create(rgall, maxchunk, "gyration/chunk:rgall"); vector = rgall; } } @@ -355,9 +266,12 @@ void ComputeGyrationChunk::allocate() double ComputeGyrationChunk::memory_usage() { - double bytes = (bigint) maxchunk * 2 * sizeof(double); - bytes += (double) maxchunk * 2*3 * sizeof(double); - if (tensor) bytes += (double) maxchunk * 2*6 * sizeof(double); - else bytes += (double) maxchunk * 2 * sizeof(double); + double bytes = ComputeChunk::memory_usage(); + bytes += (bigint) maxchunk * 2 * sizeof(double); + bytes += (double) maxchunk * 2 * 3 * sizeof(double); + if (tensor) + bytes += (double) maxchunk * 2 * 6 * sizeof(double); + else + bytes += (double) maxchunk * 2 * sizeof(double); return bytes; } diff --git a/src/compute_gyration_chunk.h b/src/compute_gyration_chunk.h index c455f5a100..640d350a05 100644 --- a/src/compute_gyration_chunk.h +++ b/src/compute_gyration_chunk.h @@ -20,31 +20,21 @@ ComputeStyle(gyration/chunk,ComputeGyrationChunk); #ifndef LMP_COMPUTE_GYRATION_CHUNK_H #define LMP_COMPUTE_GYRATION_CHUNK_H -#include "compute.h" +#include "compute_chunk.h" namespace LAMMPS_NS { -class ComputeGyrationChunk : public Compute { +class ComputeGyrationChunk : public ComputeChunk { public: ComputeGyrationChunk(class LAMMPS *, int, char **); ~ComputeGyrationChunk() override; - void init() override; + void compute_vector() override; void compute_array() override; - void lock_enable() override; - void lock_disable() override; - int lock_length() override; - void lock(class Fix *, bigint, bigint) override; - void unlock(class Fix *) override; - double memory_usage() override; private: - int nchunk, maxchunk; - char *idchunk; - class ComputeChunkAtom *cchunk; - int tensor; double *massproc, *masstotal; @@ -53,7 +43,7 @@ class ComputeGyrationChunk : public Compute { double **rgt, **rgtall; void com_chunk(); - void allocate(); + void allocate() override; }; } // namespace LAMMPS_NS diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp index 1e8f331fe1..0a0507c0cf 100644 --- a/src/compute_inertia_chunk.cpp +++ b/src/compute_inertia_chunk.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -14,25 +13,21 @@ #include "compute_inertia_chunk.h" -#include #include "atom.h" -#include "update.h" -#include "modify.h" #include "compute_chunk_atom.h" #include "domain.h" -#include "memory.h" #include "error.h" +#include "memory.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ ComputeInertiaChunk::ComputeInertiaChunk(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - idchunk(nullptr), massproc(nullptr), masstotal(nullptr), com(nullptr), comall(nullptr), - inertia(nullptr), inertiaall(nullptr) + ComputeChunk(lmp, narg, arg), massproc(nullptr), masstotal(nullptr), com(nullptr), + comall(nullptr), inertia(nullptr), inertiaall(nullptr) { - if (narg != 4) error->all(FLERR,"Illegal compute inertia/chunk command"); + if (narg != 4) error->all(FLERR, "Illegal compute inertia/chunk command"); array_flag = 1; size_array_cols = 6; @@ -40,24 +35,14 @@ ComputeInertiaChunk::ComputeInertiaChunk(LAMMPS *lmp, int narg, char **arg) : size_array_rows_variable = 1; extarray = 0; - // ID of compute chunk/atom - - idchunk = utils::strdup(arg[3]); - ComputeInertiaChunk::init(); - - // chunk-based data - - nchunk = 1; - maxchunk = 0; - allocate(); + ComputeInertiaChunk::allocate(); } /* ---------------------------------------------------------------------- */ ComputeInertiaChunk::~ComputeInertiaChunk() { - delete [] idchunk; memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(com); @@ -68,38 +53,15 @@ ComputeInertiaChunk::~ComputeInertiaChunk() /* ---------------------------------------------------------------------- */ -void ComputeInertiaChunk::init() -{ - int icompute = modify->find_compute(idchunk); - if (icompute < 0) - error->all(FLERR,"Chunk/atom compute does not exist for " - "compute inertia/chunk"); - cchunk = dynamic_cast(modify->compute[icompute]); - if (strcmp(cchunk->style,"chunk/atom") != 0) - error->all(FLERR,"Compute inertia/chunk does not use chunk/atom compute"); -} - -/* ---------------------------------------------------------------------- */ - void ComputeInertiaChunk::compute_array() { - int i,j,index; - double dx,dy,dz,massone; + int i, j, index; + double dx, dy, dz, massone; double unwrap[3]; - invoked_array = update->ntimestep; - - // compute chunk/atom assigns atoms to chunk IDs - // extract ichunk index vector from compute - // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms - - nchunk = cchunk->setup_chunks(); - cchunk->compute_ichunk(); + ComputeChunk::compute_array(); int *ichunk = cchunk->ichunk; - if (nchunk > maxchunk) allocate(); - size_array_rows = nchunk; - // zero local per-chunk values for (i = 0; i < nchunk; i++) { @@ -120,19 +82,21 @@ void ComputeInertiaChunk::compute_array() for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - domain->unmap(x[i],image[i],unwrap); + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + domain->unmap(x[i], image[i], unwrap); massproc[index] += massone; com[index][0] += unwrap[0] * massone; com[index][1] += unwrap[1] * massone; com[index][2] += unwrap[2] * massone; } - MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(massproc, masstotal, nchunk, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&com[0][0], &comall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world); for (i = 0; i < nchunk; i++) { if (masstotal[i] > 0.0) { @@ -146,83 +110,26 @@ void ComputeInertiaChunk::compute_array() for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - domain->unmap(x[i],image[i],unwrap); + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + domain->unmap(x[i], image[i], unwrap); dx = unwrap[0] - comall[index][0]; dy = unwrap[1] - comall[index][1]; dz = unwrap[2] - comall[index][2]; - inertia[index][0] += massone * (dy*dy + dz*dz); - inertia[index][1] += massone * (dx*dx + dz*dz); - inertia[index][2] += massone * (dx*dx + dy*dy); - inertia[index][3] -= massone * dx*dy; - inertia[index][4] -= massone * dy*dz; - inertia[index][5] -= massone * dx*dz; + inertia[index][0] += massone * (dy * dy + dz * dz); + inertia[index][1] += massone * (dx * dx + dz * dz); + inertia[index][2] += massone * (dx * dx + dy * dy); + inertia[index][3] -= massone * dx * dy; + inertia[index][4] -= massone * dy * dz; + inertia[index][5] -= massone * dx * dz; } - MPI_Allreduce(&inertia[0][0],&inertiaall[0][0],6*nchunk, - MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&inertia[0][0], &inertiaall[0][0], 6 * nchunk, MPI_DOUBLE, MPI_SUM, world); } - -/* ---------------------------------------------------------------------- - lock methods: called by fix ave/time - these methods ensure vector/array size is locked for Nfreq epoch - by passing lock info along to compute chunk/atom -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - increment lock counter -------------------------------------------------------------------------- */ - -void ComputeInertiaChunk::lock_enable() -{ - cchunk->lockcount++; -} - -/* ---------------------------------------------------------------------- - decrement lock counter in compute chunk/atom, it if still exists -------------------------------------------------------------------------- */ - -void ComputeInertiaChunk::lock_disable() -{ - int icompute = modify->find_compute(idchunk); - if (icompute >= 0) { - cchunk = dynamic_cast(modify->compute[icompute]); - cchunk->lockcount--; - } -} - -/* ---------------------------------------------------------------------- - calculate and return # of chunks = length of vector/array -------------------------------------------------------------------------- */ - -int ComputeInertiaChunk::lock_length() -{ - nchunk = cchunk->setup_chunks(); - return nchunk; -} - -/* ---------------------------------------------------------------------- - set the lock from startstep to stopstep -------------------------------------------------------------------------- */ - -void ComputeInertiaChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep) -{ - cchunk->lock(fixptr,startstep,stopstep); -} - -/* ---------------------------------------------------------------------- - unset the lock -------------------------------------------------------------------------- */ - -void ComputeInertiaChunk::unlock(Fix *fixptr) -{ - cchunk->unlock(fixptr); -} - - /* ---------------------------------------------------------------------- free and reallocate per-chunk arrays ------------------------------------------------------------------------- */ @@ -236,12 +143,12 @@ void ComputeInertiaChunk::allocate() memory->destroy(inertia); memory->destroy(inertiaall); maxchunk = nchunk; - memory->create(massproc,maxchunk,"inertia/chunk:massproc"); - memory->create(masstotal,maxchunk,"inertia/chunk:masstotal"); - memory->create(com,maxchunk,3,"inertia/chunk:com"); - memory->create(comall,maxchunk,3,"inertia/chunk:comall"); - memory->create(inertia,maxchunk,6,"inertia/chunk:inertia"); - memory->create(inertiaall,maxchunk,6,"inertia/chunk:inertiaall"); + memory->create(massproc, maxchunk, "inertia/chunk:massproc"); + memory->create(masstotal, maxchunk, "inertia/chunk:masstotal"); + memory->create(com, maxchunk, 3, "inertia/chunk:com"); + memory->create(comall, maxchunk, 3, "inertia/chunk:comall"); + memory->create(inertia, maxchunk, 6, "inertia/chunk:inertia"); + memory->create(inertiaall, maxchunk, 6, "inertia/chunk:inertiaall"); array = inertiaall; } @@ -251,8 +158,9 @@ void ComputeInertiaChunk::allocate() double ComputeInertiaChunk::memory_usage() { - double bytes = (bigint) maxchunk * 2 * sizeof(double); - bytes += (double) maxchunk * 2*3 * sizeof(double); - bytes += (double) maxchunk * 2*6 * sizeof(double); + double bytes = ComputeChunk::memory_usage(); + bytes += (bigint) maxchunk * 2 * sizeof(double); + bytes += (double) maxchunk * 2 * 3 * sizeof(double); + bytes += (double) maxchunk * 2 * 6 * sizeof(double); return bytes; } diff --git a/src/compute_inertia_chunk.h b/src/compute_inertia_chunk.h index 6ec318833a..17acd4ac40 100644 --- a/src/compute_inertia_chunk.h +++ b/src/compute_inertia_chunk.h @@ -20,38 +20,25 @@ ComputeStyle(inertia/chunk,ComputeInertiaChunk); #ifndef LMP_COMPUTE_INERTIA_CHUNK_H #define LMP_COMPUTE_INERTIA_CHUNK_H -#include "compute.h" +#include "compute_chunk.h" namespace LAMMPS_NS { -class ComputeInertiaChunk : public Compute { +class ComputeInertiaChunk : public ComputeChunk { public: ComputeInertiaChunk(class LAMMPS *, int, char **); ~ComputeInertiaChunk() override; - void init() override; void compute_array() override; - void lock_enable() override; - void lock_disable() override; - int lock_length() override; - void lock(class Fix *, bigint, bigint) override; - void unlock(class Fix *) override; - double memory_usage() override; private: - int nchunk, maxchunk; - char *idchunk; - class ComputeChunkAtom *cchunk; - double *massproc, *masstotal; double **com, **comall; double **inertia, **inertiaall; - void allocate(); + void allocate() override; }; - } // namespace LAMMPS_NS - #endif #endif diff --git a/src/compute_ke_atom.cpp b/src/compute_ke_atom.cpp index 2db93f81fe..aab687755e 100644 --- a/src/compute_ke_atom.cpp +++ b/src/compute_ke_atom.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -13,24 +12,23 @@ ------------------------------------------------------------------------- */ #include "compute_ke_atom.h" -#include #include "atom.h" -#include "update.h" -#include "modify.h" #include "comm.h" +#include "error.h" #include "force.h" #include "memory.h" -#include "error.h" +#include "modify.h" +#include "update.h" +#include using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ ComputeKEAtom::ComputeKEAtom(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - ke(nullptr) + Compute(lmp, narg, arg), ke(nullptr) { - if (narg != 3) error->all(FLERR,"Illegal compute ke/atom command"); + if (narg != 3) error->all(FLERR, "Illegal compute ke/atom command"); peratom_flag = 1; size_peratom_cols = 0; @@ -51,9 +49,8 @@ void ComputeKEAtom::init() { int count = 0; for (int i = 0; i < modify->ncompute; i++) - if (strcmp(modify->compute[i]->style,"ke/atom") == 0) count++; - if (count > 1 && comm->me == 0) - error->warning(FLERR,"More than one compute ke/atom"); + if (strcmp(modify->compute[i]->style, "ke/atom") == 0) count++; + if (count > 1 && comm->me == 0) error->warning(FLERR, "More than one compute ke/atom"); } /* ---------------------------------------------------------------------- */ @@ -67,7 +64,7 @@ void ComputeKEAtom::compute_peratom() if (atom->nmax > nmax) { memory->destroy(ke); nmax = atom->nmax; - memory->create(ke,nmax,"ke/atom:ke"); + memory->create(ke, nmax, "ke/atom:ke"); vector_atom = ke; } @@ -84,17 +81,19 @@ void ComputeKEAtom::compute_peratom() if (rmass) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - ke[i] = 0.5 * mvv2e * rmass[i] * - (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]); - } else ke[i] = 0.0; + ke[i] = + 0.5 * mvv2e * rmass[i] * (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]); + } else + ke[i] = 0.0; } else for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { ke[i] = 0.5 * mvv2e * mass[type[i]] * - (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]); - } else ke[i] = 0.0; + (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]); + } else + ke[i] = 0.0; } } @@ -104,6 +103,6 @@ void ComputeKEAtom::compute_peratom() double ComputeKEAtom::memory_usage() { - double bytes = (double)nmax * sizeof(double); + double bytes = (double) nmax * sizeof(double); return bytes; } diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp index 6e23ac1a86..07234ecfdb 100644 --- a/src/compute_msd_chunk.cpp +++ b/src/compute_msd_chunk.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -22,19 +21,16 @@ #include "group.h" #include "memory.h" #include "modify.h" -#include "update.h" - -#include using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), idchunk(nullptr), id_fix(nullptr), massproc(nullptr), - masstotal(nullptr), com(nullptr), comall(nullptr), msd(nullptr) + ComputeChunk(lmp, narg, arg), id_fix(nullptr), massproc(nullptr), masstotal(nullptr), + com(nullptr), comall(nullptr), msd(nullptr) { - if (narg != 4) error->all(FLERR,"Illegal compute msd/chunk command"); + if (narg != 4) error->all(FLERR, "Illegal compute msd/chunk command"); array_flag = 1; size_array_cols = 4; @@ -42,11 +38,6 @@ ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) : size_array_rows_variable = 1; extarray = 0; - // ID of compute chunk/atom - - idchunk = utils::strdup(arg[3]); - - firstflag = 1; ComputeMSDChunk::init(); // create a new fix STORE style for reference positions @@ -58,7 +49,7 @@ ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) : id_fix = utils::strdup(std::string(id) + "_COMPUTE_STORE"); fix = dynamic_cast( - modify->add_fix(fmt::format("{} {} STORE/GLOBAL 1 1", id_fix,group->names[igroup]))); + modify->add_fix(fmt::format("{} {} STORE/GLOBAL 1 1", id_fix, group->names[igroup]))); } /* ---------------------------------------------------------------------- */ @@ -70,7 +61,6 @@ ComputeMSDChunk::~ComputeMSDChunk() if (modify->nfix) modify->delete_fix(id_fix); delete[] id_fix; - delete[] idchunk; memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(com); @@ -82,19 +72,14 @@ ComputeMSDChunk::~ComputeMSDChunk() void ComputeMSDChunk::init() { - int icompute = modify->find_compute(idchunk); - if (icompute < 0) - error->all(FLERR,"Chunk/atom compute does not exist for compute msd/chunk"); - cchunk = dynamic_cast(modify->compute[icompute]); - if (strcmp(cchunk->style,"chunk/atom") != 0) - error->all(FLERR,"Compute msd/chunk does not use chunk/atom compute"); + ComputeChunk::init(); // set fix which stores reference atom coords // if firstflag, will be created in setup() if (!firstflag) { fix = dynamic_cast(modify->get_fix_by_id(id_fix)); - if (!fix) error->all(FLERR,"Could not find compute msd/chunk fix with ID {}", id_fix); + if (!fix) error->all(FLERR, "Could not find compute msd/chunk fix with ID {}", id_fix); } } @@ -113,7 +98,7 @@ void ComputeMSDChunk::setup() // otherwise reset its size now and initialize to current COM if (fix->nrow == nchunk && fix->ncol == 3) return; - fix->reset_global(nchunk,3); + fix->reset_global(nchunk, 3); double **cominit = fix->astore; for (int i = 0; i < nchunk; i++) { @@ -132,25 +117,15 @@ void ComputeMSDChunk::compute_array() double massone; double unwrap[3]; - invoked_array = update->ntimestep; - - // compute chunk/atom assigns atoms to chunk IDs - // extract ichunk index vector from compute - // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms - - int n = cchunk->setup_chunks(); - cchunk->compute_ichunk(); + int oldnchunk = nchunk; + ComputeChunk::compute_array(); int *ichunk = cchunk->ichunk; // first time call, allocate per-chunk arrays // thereafter, require nchunk remain the same - if (firstflag) { - nchunk = n; - allocate(); - size_array_rows = nchunk; - } else if (n != nchunk) - error->all(FLERR,"Compute msd/chunk nchunk is not static"); + if (!firstflag && (oldnchunk != nchunk)) + error->all(FLERR, "Compute msd/chunk nchunk is not static"); // zero local per-chunk values @@ -171,19 +146,21 @@ void ComputeMSDChunk::compute_array() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - domain->unmap(x[i],image[i],unwrap); + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + domain->unmap(x[i], image[i], unwrap); massproc[index] += massone; com[index][0] += unwrap[0] * massone; com[index][1] += unwrap[1] * massone; com[index][2] += unwrap[2] * massone; } - MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(massproc, masstotal, nchunk, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&com[0][0], &comall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world); for (int i = 0; i < nchunk; i++) { if (masstotal[i] > 0.0) { @@ -198,87 +175,32 @@ void ComputeMSDChunk::compute_array() if (firstflag) return; - double dx,dy,dz; + double dx, dy, dz; double **cominit = fix->astore; for (int i = 0; i < nchunk; i++) { dx = comall[i][0] - cominit[i][0]; dy = comall[i][1] - cominit[i][1]; dz = comall[i][2] - cominit[i][2]; - msd[i][0] = dx*dx; - msd[i][1] = dy*dy; - msd[i][2] = dz*dz; - msd[i][3] = dx*dx + dy*dy + dz*dz; + msd[i][0] = dx * dx; + msd[i][1] = dy * dy; + msd[i][2] = dz * dz; + msd[i][3] = dx * dx + dy * dy + dz * dz; } } -/* ---------------------------------------------------------------------- - lock methods: called by fix ave/time - these methods ensure vector/array size is locked for Nfreq epoch - by passing lock info along to compute chunk/atom -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - increment lock counter -------------------------------------------------------------------------- */ - -void ComputeMSDChunk::lock_enable() -{ - cchunk->lockcount++; -} - -/* ---------------------------------------------------------------------- - decrement lock counter in compute chunk/atom, it if still exists -------------------------------------------------------------------------- */ - -void ComputeMSDChunk::lock_disable() -{ - int icompute = modify->find_compute(idchunk); - if (icompute >= 0) { - cchunk = dynamic_cast(modify->compute[icompute]); - cchunk->lockcount--; - } -} - -/* ---------------------------------------------------------------------- - calculate and return # of chunks = length of vector/array -------------------------------------------------------------------------- */ - -int ComputeMSDChunk::lock_length() -{ - nchunk = cchunk->setup_chunks(); - return nchunk; -} - -/* ---------------------------------------------------------------------- - set the lock from startstep to stopstep -------------------------------------------------------------------------- */ - -void ComputeMSDChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep) -{ - cchunk->lock(fixptr,startstep,stopstep); -} - -/* ---------------------------------------------------------------------- - unset the lock -------------------------------------------------------------------------- */ - -void ComputeMSDChunk::unlock(Fix *fixptr) -{ - cchunk->unlock(fixptr); -} - /* ---------------------------------------------------------------------- one-time allocate of per-chunk arrays ------------------------------------------------------------------------- */ void ComputeMSDChunk::allocate() { - memory->create(massproc,nchunk,"msd/chunk:massproc"); - memory->create(masstotal,nchunk,"msd/chunk:masstotal"); - memory->create(com,nchunk,3,"msd/chunk:com"); - memory->create(comall,nchunk,3,"msd/chunk:comall"); - memory->create(msd,nchunk,4,"msd/chunk:msd"); + ComputeChunk::allocate(); + memory->create(massproc, nchunk, "msd/chunk:massproc"); + memory->create(masstotal, nchunk, "msd/chunk:masstotal"); + memory->create(com, nchunk, 3, "msd/chunk:com"); + memory->create(comall, nchunk, 3, "msd/chunk:comall"); + memory->create(msd, nchunk, 4, "msd/chunk:msd"); array = msd; } @@ -288,8 +210,9 @@ void ComputeMSDChunk::allocate() double ComputeMSDChunk::memory_usage() { - double bytes = (bigint) nchunk * 2 * sizeof(double); - bytes += (double) nchunk * 2*3 * sizeof(double); + double bytes = ComputeChunk::memory_usage(); + bytes += (bigint) nchunk * 2 * sizeof(double); + bytes += (double) nchunk * 2 * 3 * sizeof(double); bytes += (double) nchunk * 4 * sizeof(double); return bytes; } diff --git a/src/compute_msd_chunk.h b/src/compute_msd_chunk.h index 7357f440a1..aba0c25fcb 100644 --- a/src/compute_msd_chunk.h +++ b/src/compute_msd_chunk.h @@ -20,11 +20,11 @@ ComputeStyle(msd/chunk,ComputeMSDChunk); #ifndef LMP_COMPUTE_MSD_CHUNK_H #define LMP_COMPUTE_MSD_CHUNK_H -#include "compute.h" +#include "compute_chunk.h" namespace LAMMPS_NS { -class ComputeMSDChunk : public Compute { +class ComputeMSDChunk : public ComputeChunk { public: ComputeMSDChunk(class LAMMPS *, int, char **); ~ComputeMSDChunk() override; @@ -32,27 +32,17 @@ class ComputeMSDChunk : public Compute { void setup() override; void compute_array() override; - void lock_enable() override; - void lock_disable() override; - int lock_length() override; - void lock(class Fix *, bigint, bigint) override; - void unlock(class Fix *) override; - double memory_usage() override; private: - int nchunk; - char *idchunk; - class ComputeChunkAtom *cchunk; char *id_fix; class FixStoreGlobal *fix; - int firstflag; double *massproc, *masstotal; double **com, **comall; double **msd; - void allocate(); + void allocate() override; }; } // namespace LAMMPS_NS #endif diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp index 159c865188..3c345ab7a4 100644 --- a/src/compute_omega_chunk.cpp +++ b/src/compute_omega_chunk.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -14,16 +13,13 @@ #include "compute_omega_chunk.h" -#include #include "atom.h" -#include "update.h" -#include "modify.h" #include "compute_chunk_atom.h" #include "domain.h" -#include "math_extra.h" -#include "math_eigen.h" -#include "memory.h" #include "error.h" +#include "math_eigen.h" +#include "math_extra.h" +#include "memory.h" using namespace LAMMPS_NS; @@ -32,11 +28,11 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ ComputeOmegaChunk::ComputeOmegaChunk(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - idchunk(nullptr),massproc(nullptr),masstotal(nullptr),com(nullptr),comall(nullptr), - inertia(nullptr),inertiaall(nullptr),angmom(nullptr),angmomall(nullptr),omega(nullptr) + ComputeChunk(lmp, narg, arg), massproc(nullptr), masstotal(nullptr), com(nullptr), + comall(nullptr), inertia(nullptr), inertiaall(nullptr), angmom(nullptr), angmomall(nullptr), + omega(nullptr) { - if (narg != 4) error->all(FLERR,"Illegal compute omega/chunk command"); + if (narg != 4) error->all(FLERR, "Illegal compute omega/chunk command"); array_flag = 1; size_array_cols = 3; @@ -44,24 +40,14 @@ ComputeOmegaChunk::ComputeOmegaChunk(LAMMPS *lmp, int narg, char **arg) : size_array_rows_variable = 1; extarray = 0; - // ID of compute chunk/atom - - idchunk = utils::strdup(arg[3]); - ComputeOmegaChunk::init(); - - // chunk-based data - - nchunk = 1; - maxchunk = 0; - allocate(); + ComputeOmegaChunk::allocate(); } /* ---------------------------------------------------------------------- */ ComputeOmegaChunk::~ComputeOmegaChunk() { - delete [] idchunk; memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(com); @@ -75,33 +61,13 @@ ComputeOmegaChunk::~ComputeOmegaChunk() /* ---------------------------------------------------------------------- */ -void ComputeOmegaChunk::init() -{ - int icompute = modify->find_compute(idchunk); - if (icompute < 0) - error->all(FLERR,"Chunk/atom compute does not exist for " - "compute omega/chunk"); - cchunk = dynamic_cast(modify->compute[icompute]); - if (strcmp(cchunk->style,"chunk/atom") != 0) - error->all(FLERR,"Compute omega/chunk does not use chunk/atom compute"); -} - -/* ---------------------------------------------------------------------- */ - void ComputeOmegaChunk::compute_array() { - int i,j,m,index; - double dx,dy,dz,massone; + int i, j, m, index; + double dx, dy, dz, massone; double unwrap[3]; - invoked_array = update->ntimestep; - - // compute chunk/atom assigns atoms to chunk IDs - // extract ichunk index vector from compute - // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms - - nchunk = cchunk->setup_chunks(); - cchunk->compute_ichunk(); + ComputeChunk::compute_array(); int *ichunk = cchunk->ichunk; if (nchunk > maxchunk) allocate(); @@ -129,19 +95,21 @@ void ComputeOmegaChunk::compute_array() for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - domain->unmap(x[i],image[i],unwrap); + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + domain->unmap(x[i], image[i], unwrap); massproc[index] += massone; com[index][0] += unwrap[0] * massone; com[index][1] += unwrap[1] * massone; com[index][2] += unwrap[2] * massone; } - MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(massproc, masstotal, nchunk, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&com[0][0], &comall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world); for (i = 0; i < nchunk; i++) { if (masstotal[i] > 0.0) { @@ -155,24 +123,25 @@ void ComputeOmegaChunk::compute_array() for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - domain->unmap(x[i],image[i],unwrap); + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + domain->unmap(x[i], image[i], unwrap); dx = unwrap[0] - comall[index][0]; dy = unwrap[1] - comall[index][1]; dz = unwrap[2] - comall[index][2]; - inertia[index][0] += massone * (dy*dy + dz*dz); - inertia[index][1] += massone * (dx*dx + dz*dz); - inertia[index][2] += massone * (dx*dx + dy*dy); - inertia[index][3] -= massone * dx*dy; - inertia[index][4] -= massone * dy*dz; - inertia[index][5] -= massone * dx*dz; + inertia[index][0] += massone * (dy * dy + dz * dz); + inertia[index][1] += massone * (dx * dx + dz * dz); + inertia[index][2] += massone * (dx * dx + dy * dy); + inertia[index][3] -= massone * dx * dy; + inertia[index][4] -= massone * dy * dz; + inertia[index][5] -= massone * dx * dz; } - MPI_Allreduce(&inertia[0][0],&inertiaall[0][0],6*nchunk, - MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&inertia[0][0], &inertiaall[0][0], 6 * nchunk, MPI_DOUBLE, MPI_SUM, world); // compute angmom for each chunk @@ -180,37 +149,38 @@ void ComputeOmegaChunk::compute_array() for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i], image[i], unwrap); dx = unwrap[0] - comall[index][0]; dy = unwrap[1] - comall[index][1]; dz = unwrap[2] - comall[index][2]; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - angmom[index][0] += massone * (dy*v[i][2] - dz*v[i][1]); - angmom[index][1] += massone * (dz*v[i][0] - dx*v[i][2]); - angmom[index][2] += massone * (dx*v[i][1] - dy*v[i][0]); + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + angmom[index][0] += massone * (dy * v[i][2] - dz * v[i][1]); + angmom[index][1] += massone * (dz * v[i][0] - dx * v[i][2]); + angmom[index][2] += massone * (dx * v[i][1] - dy * v[i][0]); } - MPI_Allreduce(&angmom[0][0],&angmomall[0][0],3*nchunk, - MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&angmom[0][0], &angmomall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world); // compute omega for each chunk - double determinant,invdeterminant; - double idiag[3],ex[3],ey[3],ez[3],cross[3]; - double ione[3][3],inverse[3][3],evectors[3][3]; - double *iall,*mall; + double determinant, invdeterminant; + double idiag[3], ex[3], ey[3], ez[3], cross[3]; + double ione[3][3], inverse[3][3], evectors[3][3]; + double *iall, *mall; for (m = 0; m < nchunk; m++) { // determinant = triple product of rows of inertia matrix iall = &inertiaall[m][0]; - determinant = iall[0] * (iall[1]*iall[2] - iall[4]*iall[4]) + - iall[3] * (iall[4]*iall[5] - iall[3]*iall[2]) + - iall[5] * (iall[3]*iall[4] - iall[1]*iall[5]); + determinant = iall[0] * (iall[1] * iall[2] - iall[4] * iall[4]) + + iall[3] * (iall[4] * iall[5] - iall[3] * iall[2]) + + iall[5] * (iall[3] * iall[4] - iall[1] * iall[5]); ione[0][0] = iall[0]; ione[1][1] = iall[1]; @@ -223,39 +193,34 @@ void ComputeOmegaChunk::compute_array() // use L = Iw, inverting I to solve for w if (determinant > EPSILON) { - inverse[0][0] = ione[1][1]*ione[2][2] - ione[1][2]*ione[2][1]; - inverse[0][1] = -(ione[0][1]*ione[2][2] - ione[0][2]*ione[2][1]); - inverse[0][2] = ione[0][1]*ione[1][2] - ione[0][2]*ione[1][1]; + inverse[0][0] = ione[1][1] * ione[2][2] - ione[1][2] * ione[2][1]; + inverse[0][1] = -(ione[0][1] * ione[2][2] - ione[0][2] * ione[2][1]); + inverse[0][2] = ione[0][1] * ione[1][2] - ione[0][2] * ione[1][1]; - inverse[1][0] = -(ione[1][0]*ione[2][2] - ione[1][2]*ione[2][0]); - inverse[1][1] = ione[0][0]*ione[2][2] - ione[0][2]*ione[2][0]; - inverse[1][2] = -(ione[0][0]*ione[1][2] - ione[0][2]*ione[1][0]); + inverse[1][0] = -(ione[1][0] * ione[2][2] - ione[1][2] * ione[2][0]); + inverse[1][1] = ione[0][0] * ione[2][2] - ione[0][2] * ione[2][0]; + inverse[1][2] = -(ione[0][0] * ione[1][2] - ione[0][2] * ione[1][0]); - inverse[2][0] = ione[1][0]*ione[2][1] - ione[1][1]*ione[2][0]; - inverse[2][1] = -(ione[0][0]*ione[2][1] - ione[0][1]*ione[2][0]); - inverse[2][2] = ione[0][0]*ione[1][1] - ione[0][1]*ione[1][0]; + inverse[2][0] = ione[1][0] * ione[2][1] - ione[1][1] * ione[2][0]; + inverse[2][1] = -(ione[0][0] * ione[2][1] - ione[0][1] * ione[2][0]); + inverse[2][2] = ione[0][0] * ione[1][1] - ione[0][1] * ione[1][0]; - invdeterminant = 1.0/determinant; + invdeterminant = 1.0 / determinant; for (i = 0; i < 3; i++) - for (j = 0; j < 3; j++) - inverse[i][j] *= invdeterminant; + for (j = 0; j < 3; j++) inverse[i][j] *= invdeterminant; mall = &angmomall[m][0]; - omega[m][0] = inverse[0][0]*mall[0] + inverse[0][1]*mall[1] + - inverse[0][2]*mall[2]; - omega[m][1] = inverse[1][0]*mall[0] + inverse[1][1]*mall[1] + - inverse[1][2]*mall[2]; - omega[m][2] = inverse[2][0]*mall[0] + inverse[2][1]*mall[1] + - inverse[2][2]*mall[2]; + omega[m][0] = inverse[0][0] * mall[0] + inverse[0][1] * mall[1] + inverse[0][2] * mall[2]; + omega[m][1] = inverse[1][0] * mall[0] + inverse[1][1] * mall[1] + inverse[1][2] * mall[2]; + omega[m][2] = inverse[2][0] * mall[0] + inverse[2][1] * mall[1] + inverse[2][2] * mall[2]; - // handle each (nearly) singular I matrix - // due to 2-atom chunk or linear molecule - // use jacobi3() and angmom_to_omega() to calculate valid omega + // handle each (nearly) singular I matrix + // due to 2-atom chunk or linear molecule + // use jacobi3() and angmom_to_omega() to calculate valid omega } else { - int ierror = MathEigen::jacobi3(ione,idiag,evectors); - if (ierror) error->all(FLERR, - "Insufficient Jacobi rotations for omega/chunk"); + int ierror = MathEigen::jacobi3(ione, idiag, evectors); + if (ierror) error->all(FLERR, "Insufficient Jacobi rotations for omega/chunk"); ex[0] = evectors[0][0]; ex[1] = evectors[1][0]; @@ -270,88 +235,32 @@ void ComputeOmegaChunk::compute_array() // enforce 3 evectors as a right-handed coordinate system // flip 3rd vector if needed - MathExtra::cross3(ex,ey,cross); - if (MathExtra::dot3(cross,ez) < 0.0) MathExtra::negate3(ez); + MathExtra::cross3(ex, ey, cross); + if (MathExtra::dot3(cross, ez) < 0.0) MathExtra::negate3(ez); // if any principal moment < scaled EPSILON, set to 0.0 double max; - max = MAX(idiag[0],idiag[1]); - max = MAX(max,idiag[2]); + max = MAX(idiag[0], idiag[1]); + max = MAX(max, idiag[2]); - if (idiag[0] < EPSILON*max) idiag[0] = 0.0; - if (idiag[1] < EPSILON*max) idiag[1] = 0.0; - if (idiag[2] < EPSILON*max) idiag[2] = 0.0; + if (idiag[0] < EPSILON * max) idiag[0] = 0.0; + if (idiag[1] < EPSILON * max) idiag[1] = 0.0; + if (idiag[2] < EPSILON * max) idiag[2] = 0.0; // calculate omega using diagonalized inertia matrix - MathExtra::angmom_to_omega(&angmomall[m][0],ex,ey,ez,idiag,&omega[m][0]); + MathExtra::angmom_to_omega(&angmomall[m][0], ex, ey, ez, idiag, &omega[m][0]); } } } - -/* ---------------------------------------------------------------------- - lock methods: called by fix ave/time - these methods ensure vector/array size is locked for Nfreq epoch - by passing lock info along to compute chunk/atom -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - increment lock counter -------------------------------------------------------------------------- */ - -void ComputeOmegaChunk::lock_enable() -{ - cchunk->lockcount++; -} - -/* ---------------------------------------------------------------------- - decrement lock counter in compute chunk/atom, it if still exists -------------------------------------------------------------------------- */ - -void ComputeOmegaChunk::lock_disable() -{ - int icompute = modify->find_compute(idchunk); - if (icompute >= 0) { - cchunk = dynamic_cast(modify->compute[icompute]); - cchunk->lockcount--; - } -} - -/* ---------------------------------------------------------------------- - calculate and return # of chunks = length of vector/array -------------------------------------------------------------------------- */ - -int ComputeOmegaChunk::lock_length() -{ - nchunk = cchunk->setup_chunks(); - return nchunk; -} - -/* ---------------------------------------------------------------------- - set the lock from startstep to stopstep -------------------------------------------------------------------------- */ - -void ComputeOmegaChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep) -{ - cchunk->lock(fixptr,startstep,stopstep); -} - -/* ---------------------------------------------------------------------- - unset the lock -------------------------------------------------------------------------- */ - -void ComputeOmegaChunk::unlock(Fix *fixptr) -{ - cchunk->unlock(fixptr); -} - /* ---------------------------------------------------------------------- free and reallocate per-chunk arrays ------------------------------------------------------------------------- */ void ComputeOmegaChunk::allocate() { + ComputeChunk::allocate(); memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(com); @@ -362,15 +271,15 @@ void ComputeOmegaChunk::allocate() memory->destroy(angmomall); memory->destroy(omega); maxchunk = nchunk; - memory->create(massproc,maxchunk,"omega/chunk:massproc"); - memory->create(masstotal,maxchunk,"omega/chunk:masstotal"); - memory->create(com,maxchunk,3,"omega/chunk:com"); - memory->create(comall,maxchunk,3,"omega/chunk:comall"); - memory->create(inertia,maxchunk,6,"omega/chunk:inertia"); - memory->create(inertiaall,maxchunk,6,"omega/chunk:inertiaall"); - memory->create(angmom,maxchunk,3,"omega/chunk:angmom"); - memory->create(angmomall,maxchunk,3,"omega/chunk:angmomall"); - memory->create(omega,maxchunk,3,"omega/chunk:omega"); + memory->create(massproc, maxchunk, "omega/chunk:massproc"); + memory->create(masstotal, maxchunk, "omega/chunk:masstotal"); + memory->create(com, maxchunk, 3, "omega/chunk:com"); + memory->create(comall, maxchunk, 3, "omega/chunk:comall"); + memory->create(inertia, maxchunk, 6, "omega/chunk:inertia"); + memory->create(inertiaall, maxchunk, 6, "omega/chunk:inertiaall"); + memory->create(angmom, maxchunk, 3, "omega/chunk:angmom"); + memory->create(angmomall, maxchunk, 3, "omega/chunk:angmomall"); + memory->create(omega, maxchunk, 3, "omega/chunk:omega"); array = omega; } @@ -380,10 +289,11 @@ void ComputeOmegaChunk::allocate() double ComputeOmegaChunk::memory_usage() { - double bytes = (bigint) maxchunk * 2 * sizeof(double); - bytes += (double) maxchunk * 2*3 * sizeof(double); - bytes += (double) maxchunk * 2*6 * sizeof(double); - bytes += (double) maxchunk * 2*3 * sizeof(double); + double bytes = ComputeChunk::memory_usage(); + bytes += (bigint) maxchunk * 2 * sizeof(double); + bytes += (double) maxchunk * 2 * 3 * sizeof(double); + bytes += (double) maxchunk * 2 * 6 * sizeof(double); + bytes += (double) maxchunk * 2 * 3 * sizeof(double); bytes += (double) maxchunk * 3 * sizeof(double); return bytes; } diff --git a/src/compute_omega_chunk.h b/src/compute_omega_chunk.h index cbd158c525..6265be2010 100644 --- a/src/compute_omega_chunk.h +++ b/src/compute_omega_chunk.h @@ -20,40 +20,28 @@ ComputeStyle(omega/chunk,ComputeOmegaChunk); #ifndef LMP_COMPUTE_OMEGA_CHUNK_H #define LMP_COMPUTE_OMEGA_CHUNK_H -#include "compute.h" +#include "compute_chunk.h" namespace LAMMPS_NS { -class ComputeOmegaChunk : public Compute { +class ComputeOmegaChunk : public ComputeChunk { public: ComputeOmegaChunk(class LAMMPS *, int, char **); ~ComputeOmegaChunk() override; - void init() override; - void compute_array() override; - void lock_enable() override; - void lock_disable() override; - int lock_length() override; - void lock(class Fix *, bigint, bigint) override; - void unlock(class Fix *) override; + void compute_array() override; double memory_usage() override; private: - int nchunk, maxchunk; - char *idchunk; - class ComputeChunkAtom *cchunk; - double *massproc, *masstotal; double **com, **comall; double **inertia, **inertiaall; double **angmom, **angmomall; double **omega; - void allocate(); + void allocate() override; }; - } // namespace LAMMPS_NS - #endif #endif diff --git a/src/compute_pair.cpp b/src/compute_pair.cpp index 7088787e6d..2788b632d2 100644 --- a/src/compute_pair.cpp +++ b/src/compute_pair.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -24,15 +23,14 @@ using namespace LAMMPS_NS; -enum{EPAIR,EVDWL,ECOUL}; +enum { EPAIR, EVDWL, ECOUL }; /* ---------------------------------------------------------------------- */ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - pstyle(nullptr), pair(nullptr), one(nullptr) + Compute(lmp, narg, arg), pstyle(nullptr), pair(nullptr), one(nullptr) { - if (narg < 4) error->all(FLERR,"Illegal compute pair command"); + if (narg < 4) error->all(FLERR, "Illegal compute pair command"); scalar_flag = 1; extscalar = 1; @@ -41,8 +39,9 @@ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) : // copy with suffix so we can later chop it off, if needed if (lmp->suffix) - pstyle = utils::strdup(fmt::format("{}/{}",arg[3],lmp->suffix)); - else pstyle = utils::strdup(arg[3]); + pstyle = utils::strdup(fmt::format("{}/{}", arg[3], lmp->suffix)); + else + pstyle = utils::strdup(arg[3]); int iarg = 4; nsub = 0; @@ -50,31 +49,33 @@ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) : if (narg > iarg) { if (isdigit(arg[iarg][0])) { - nsub = utils::inumeric(FLERR,arg[iarg],false,lmp); + nsub = utils::inumeric(FLERR, arg[iarg], false, lmp); ++iarg; - if (nsub <= 0) - error->all(FLERR,"Illegal compute pair command"); + if (nsub <= 0) error->all(FLERR, "Illegal compute pair command"); } } - if (narg > iarg) { - if (strcmp(arg[iarg],"epair") == 0) evalue = EPAIR; - else if (strcmp(arg[iarg],"evdwl") == 0) evalue = EVDWL; - else if (strcmp(arg[iarg],"ecoul") == 0) evalue = ECOUL; - else error->all(FLERR, "Illegal compute pair command"); + if (narg > iarg) { + if (strcmp(arg[iarg], "epair") == 0) + evalue = EPAIR; + else if (strcmp(arg[iarg], "evdwl") == 0) + evalue = EVDWL; + else if (strcmp(arg[iarg], "ecoul") == 0) + evalue = ECOUL; + else + error->all(FLERR, "Illegal compute pair command"); ++iarg; } // check if pair style with and without suffix exists - pair = force->pair_match(pstyle,1,nsub); + pair = force->pair_match(pstyle, 1, nsub); if (!pair && lmp->suffix) { pstyle[strlen(pstyle) - strlen(lmp->suffix) - 1] = '\0'; - pair = force->pair_match(pstyle,1,nsub); + pair = force->pair_match(pstyle, 1, nsub); } - if (!pair) - error->all(FLERR,"Unrecognized pair style in compute pair command"); + if (!pair) error->all(FLERR, "Unrecognized pair style in compute pair command"); npair = pair->nextra; if (npair) { @@ -83,7 +84,8 @@ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) : extvector = 1; one = new double[npair]; vector = new double[npair]; - } else one = vector = nullptr; + } else + one = vector = nullptr; } /* ---------------------------------------------------------------------- */ @@ -101,9 +103,8 @@ void ComputePair::init() { // recheck for pair style in case it has been deleted - pair = force->pair_match(pstyle,1,nsub); - if (!pair) - error->all(FLERR,"Unrecognized pair style in compute pair command"); + pair = force->pair_match(pstyle, 1, nsub); + if (!pair) error->all(FLERR, "Unrecognized pair style in compute pair command"); } /* ---------------------------------------------------------------------- */ @@ -112,14 +113,17 @@ double ComputePair::compute_scalar() { invoked_scalar = update->ntimestep; if (update->eflag_global != invoked_scalar) - error->all(FLERR,"Energy was not tallied on needed timestep"); + error->all(FLERR, "Energy was not tallied on needed timestep"); double eng; - if (evalue == EPAIR) eng = pair->eng_vdwl + pair->eng_coul; - else if (evalue == EVDWL) eng = pair->eng_vdwl; - else if (evalue == ECOUL) eng = pair->eng_coul; + if (evalue == EPAIR) + eng = pair->eng_vdwl + pair->eng_coul; + else if (evalue == EVDWL) + eng = pair->eng_vdwl; + else if (evalue == ECOUL) + eng = pair->eng_coul; - MPI_Allreduce(&eng,&scalar,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&eng, &scalar, 1, MPI_DOUBLE, MPI_SUM, world); return scalar; } @@ -129,9 +133,8 @@ void ComputePair::compute_vector() { invoked_vector = update->ntimestep; if (update->eflag_global != invoked_vector) - error->all(FLERR,"Energy was not tallied on needed timestep"); + error->all(FLERR, "Energy was not tallied on needed timestep"); - for (int i = 0; i < npair; i++) - one[i] = pair->pvector[i]; - MPI_Allreduce(one,vector,npair,MPI_DOUBLE,MPI_SUM,world); + for (int i = 0; i < npair; i++) one[i] = pair->pvector[i]; + MPI_Allreduce(one, vector, npair, MPI_DOUBLE, MPI_SUM, world); } diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp index 30b83c4996..2c90af5fc1 100644 --- a/src/compute_pressure.cpp +++ b/src/compute_pressure.cpp @@ -36,10 +36,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - vptr(nullptr), id_temp(nullptr), pstyle(nullptr) + Compute(lmp, narg, arg), vptr(nullptr), id_temp(nullptr), pstyle(nullptr) { - if (narg < 4) error->all(FLERR,"Illegal compute pressure command"); + if (narg < 4) utils::missing_cmd_args(FLERR,"compute pressure", error); if (igroup) error->all(FLERR,"Compute pressure must use group all"); scalar_flag = vector_flag = 1; @@ -52,16 +51,15 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) : // store temperature ID used by pressure computation // ensure it is valid for temperature computation - if (strcmp(arg[3],"NULL") == 0) id_temp = nullptr; - else { + if (strcmp(arg[3],"NULL") == 0) { + id_temp = nullptr; + } else { id_temp = utils::strdup(arg[3]); - - int icompute = modify->find_compute(id_temp); - if (icompute < 0) - error->all(FLERR,"Could not find compute pressure temperature ID"); - if (modify->compute[icompute]->tempflag == 0) - error->all(FLERR,"Compute pressure temperature ID does not " - "compute temperature"); + auto icompute = modify->get_compute_by_id(id_temp); + if (!icompute) + error->all(FLERR,"Could not find compute pressure temperature ID {}", id_temp); + if (!icompute->tempflag) + error->all(FLERR,"Compute pressure temperature ID {} does not compute temperature", id_temp); } // process optional args @@ -129,8 +127,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) : // error check if (keflag && id_temp == nullptr) - error->all(FLERR,"Compute pressure requires temperature ID " - "to include kinetic energy"); + error->all(FLERR,"Compute pressure requires temperature ID to include kinetic energy"); vector = new double[size_vector]; nvirial = 0; @@ -141,10 +138,10 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) : ComputePressure::~ComputePressure() { - delete [] id_temp; - delete [] vector; - delete [] vptr; - delete [] pstyle; + delete[] id_temp; + delete[] vector; + delete[] vptr; + delete[] pstyle; } /* ---------------------------------------------------------------------- */ @@ -159,10 +156,9 @@ void ComputePressure::init() // fixes could have changed or compute_modify could have changed it if (keflag) { - int icompute = modify->find_compute(id_temp); - if (icompute < 0) - error->all(FLERR,"Could not find compute pressure temperature ID"); - temperature = modify->compute[icompute]; + temperature = modify->get_compute_by_id(id_temp); + if (!temperature) + error->all(FLERR,"Could not find compute pressure temperature ID {}", id_temp); } // recheck if pair style with and without suffix exists @@ -348,6 +344,6 @@ void ComputePressure::virial_compute(int n, int ndiag) void ComputePressure::reset_extra_compute_fix(const char *id_new) { - delete [] id_temp; + delete[] id_temp; id_temp = utils::strdup(id_new); } diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp index 1fa8cf422b..190a75d1bd 100644 --- a/src/compute_property_chunk.cpp +++ b/src/compute_property_chunk.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -14,27 +13,21 @@ #include "compute_property_chunk.h" -#include #include "atom.h" -#include "update.h" -#include "modify.h" #include "compute_chunk_atom.h" -#include "memory.h" #include "error.h" +#include "memory.h" + +#include using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ ComputePropertyChunk::ComputePropertyChunk(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - idchunk(nullptr), count_one(nullptr), count_all(nullptr) + ComputeChunk(lmp, narg, arg), count_one(nullptr), count_all(nullptr) { - if (narg < 5) error->all(FLERR,"Illegal compute property/chunk command"); - - // ID of compute chunk/atom - - idchunk = utils::strdup(arg[3]); + if (narg < 5) utils::missing_cmd_args(FLERR, "compute property/chunk", error); ComputePropertyChunk::init(); @@ -46,40 +39,32 @@ ComputePropertyChunk::ComputePropertyChunk(LAMMPS *lmp, int narg, char **arg) : int i; for (int iarg = 4; iarg < narg; iarg++) { - i = iarg-4; + i = iarg - 4; - if (strcmp(arg[iarg],"count") == 0) { + if (strcmp(arg[iarg], "count") == 0) { pack_choice[i] = &ComputePropertyChunk::pack_count; countflag = 1; - } else if (strcmp(arg[iarg],"id") == 0) { + } else if (strcmp(arg[iarg], "id") == 0) { if (!cchunk->compress) - error->all(FLERR,"Compute chunk/atom stores no IDs for " - "compute property/chunk"); + error->all(FLERR, "Compute chunk/atom stores no IDs for compute property/chunk"); pack_choice[i] = &ComputePropertyChunk::pack_id; - } else if (strcmp(arg[iarg],"coord1") == 0) { + } else if (strcmp(arg[iarg], "coord1") == 0) { if (cchunk->ncoord < 1) - error->all(FLERR,"Compute chunk/atom stores no coord1 for " - "compute property/chunk"); + error->all(FLERR, "Compute chunk/atom stores no coord1 for compute property/chunk"); pack_choice[i] = &ComputePropertyChunk::pack_coord1; - } else if (strcmp(arg[iarg],"coord2") == 0) { + } else if (strcmp(arg[iarg], "coord2") == 0) { if (cchunk->ncoord < 2) - error->all(FLERR,"Compute chunk/atom stores no coord2 for " - "compute property/chunk"); + error->all(FLERR, "Compute chunk/atom stores no coord2 for compute property/chunk"); pack_choice[i] = &ComputePropertyChunk::pack_coord2; - } else if (strcmp(arg[iarg],"coord3") == 0) { + } else if (strcmp(arg[iarg], "coord3") == 0) { if (cchunk->ncoord < 3) - error->all(FLERR,"Compute chunk/atom stores no coord3 for " - "compute property/chunk"); + error->all(FLERR, "Compute chunk/atom stores no coord3 for compute property/chunk"); pack_choice[i] = &ComputePropertyChunk::pack_coord3; - } else error->all(FLERR, - "Invalid keyword in compute property/chunk command"); + } else + error->all(FLERR, "Unkown keyword {} in compute property/chunk command", arg[iarg]); } - // initialization - - nchunk = 1; - maxchunk = 0; - allocate(); + ComputePropertyChunk::allocate(); if (nvalues == 1) { vector_flag = 1; @@ -99,8 +84,7 @@ ComputePropertyChunk::ComputePropertyChunk(LAMMPS *lmp, int narg, char **arg) : ComputePropertyChunk::~ComputePropertyChunk() { - delete [] idchunk; - delete [] pack_choice; + delete[] pack_choice; memory->destroy(vector); memory->destroy(array); memory->destroy(count_one); @@ -109,36 +93,11 @@ ComputePropertyChunk::~ComputePropertyChunk() /* ---------------------------------------------------------------------- */ -void ComputePropertyChunk::init() -{ - int icompute = modify->find_compute(idchunk); - if (icompute < 0) - error->all(FLERR,"Chunk/atom compute does not exist for " - "compute property/chunk"); - cchunk = dynamic_cast(modify->compute[icompute]); - if (strcmp(cchunk->style,"chunk/atom") != 0) - error->all(FLERR,"Compute property/chunk does not use chunk/atom compute"); -} - -/* ---------------------------------------------------------------------- */ - void ComputePropertyChunk::compute_vector() { - invoked_vector = update->ntimestep; + ComputeChunk::compute_vector(); - // compute chunk/atom assigns atoms to chunk IDs - // if need count, extract ichunk index vector from compute - // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms - - nchunk = cchunk->setup_chunks(); - if (nchunk > maxchunk) allocate(); - if (nvalues == 1) size_vector = nchunk; - else size_array_rows = nchunk; - - if (countflag) { - cchunk->compute_ichunk(); - ichunk = cchunk->ichunk; - } + if (countflag) ichunk = cchunk->ichunk; // fill vector @@ -150,101 +109,34 @@ void ComputePropertyChunk::compute_vector() void ComputePropertyChunk::compute_array() { - invoked_array = update->ntimestep; + ComputeChunk::compute_array(); - // compute chunk/atom assigns atoms to chunk IDs - // if need count, extract ichunk index vector from compute - // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms - - nchunk = cchunk->setup_chunks(); - if (nchunk > maxchunk) allocate(); - if (nvalues == 1) size_vector = nchunk; - else size_array_rows = nchunk; - - if (countflag) { - cchunk->compute_ichunk(); - ichunk = cchunk->ichunk; - } + if (countflag) ichunk = cchunk->ichunk; // fill array if (array) buf = &array[0][0]; - for (int n = 0; n < nvalues; n++) - (this->*pack_choice[n])(n); + for (int n = 0; n < nvalues; n++) (this->*pack_choice[n])(n); } - -/* ---------------------------------------------------------------------- - lock methods: called by fix ave/time - these methods ensure vector/array size is locked for Nfreq epoch - by passing lock info along to compute chunk/atom -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - increment lock counter -------------------------------------------------------------------------- */ - -void ComputePropertyChunk::lock_enable() -{ - cchunk->lockcount++; -} - -/* ---------------------------------------------------------------------- - decrement lock counter in compute chunk/atom, it if still exists -------------------------------------------------------------------------- */ - -void ComputePropertyChunk::lock_disable() -{ - int icompute = modify->find_compute(idchunk); - if (icompute >= 0) { - cchunk = dynamic_cast(modify->compute[icompute]); - cchunk->lockcount--; - } -} - -/* ---------------------------------------------------------------------- - calculate and return # of chunks = length of vector/array -------------------------------------------------------------------------- */ - -int ComputePropertyChunk::lock_length() -{ - nchunk = cchunk->setup_chunks(); - return nchunk; -} - -/* ---------------------------------------------------------------------- - set the lock from startstep to stopstep -------------------------------------------------------------------------- */ - -void ComputePropertyChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep) -{ - cchunk->lock(fixptr,startstep,stopstep); -} - -/* ---------------------------------------------------------------------- - unset the lock -------------------------------------------------------------------------- */ - -void ComputePropertyChunk::unlock(Fix *fixptr) -{ - cchunk->unlock(fixptr); -} - /* ---------------------------------------------------------------------- free and reallocate per-chunk arrays ------------------------------------------------------------------------- */ void ComputePropertyChunk::allocate() { + ComputeChunk::allocate(); memory->destroy(vector); memory->destroy(array); memory->destroy(count_one); memory->destroy(count_all); maxchunk = nchunk; - if (nvalues == 1) memory->create(vector,maxchunk,"property/chunk:vector"); - else memory->create(array,maxchunk,nvalues,"property/chunk:array"); + if (nvalues == 1) + memory->create(vector, maxchunk, "property/chunk:vector"); + else + memory->create(array, maxchunk, nvalues, "property/chunk:array"); if (countflag) { - memory->create(count_one,maxchunk,"property/chunk:count_one"); - memory->create(count_all,maxchunk,"property/chunk:count_all"); + memory->create(count_one, maxchunk, "property/chunk:count_one"); + memory->create(count_all, maxchunk, "property/chunk:count_all"); } } @@ -254,7 +146,8 @@ void ComputePropertyChunk::allocate() double ComputePropertyChunk::memory_usage() { - double bytes = (bigint) nchunk * nvalues * sizeof(double); + double bytes = ComputeChunk::memory_usage(); + bytes += (bigint) nchunk * nvalues * sizeof(double); if (countflag) bytes += (double) nchunk * 2 * sizeof(int); return bytes; } @@ -277,13 +170,13 @@ void ComputePropertyChunk::pack_count(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; count_one[index]++; } } - MPI_Allreduce(count_one,count_all,nchunk,MPI_INT,MPI_SUM,world); + MPI_Allreduce(count_one, count_all, nchunk, MPI_INT, MPI_SUM, world); for (int m = 0; m < nchunk; m++) { buf[n] = count_all[m]; diff --git a/src/compute_property_chunk.h b/src/compute_property_chunk.h index 7339d6479a..3bc130e443 100644 --- a/src/compute_property_chunk.h +++ b/src/compute_property_chunk.h @@ -20,37 +20,27 @@ ComputeStyle(property/chunk,ComputePropertyChunk); #ifndef LMP_COMPUTE_CHUNK_MOLECULE_H #define LMP_COMPUTE_CHUNK_MOLECULE_H -#include "compute.h" +#include "compute_chunk.h" namespace LAMMPS_NS { -class ComputePropertyChunk : public Compute { +class ComputePropertyChunk : public ComputeChunk { public: ComputePropertyChunk(class LAMMPS *, int, char **); ~ComputePropertyChunk() override; - void init() override; + void compute_vector() override; void compute_array() override; - void lock_enable() override; - void lock_disable() override; - int lock_length() override; - void lock(class Fix *, bigint, bigint) override; - void unlock(class Fix *) override; - double memory_usage() override; private: - int nchunk, maxchunk; - char *idchunk; - class ComputeChunkAtom *cchunk; int *ichunk; - int nvalues, countflag; double *buf; int *count_one, *count_all; - void allocate(); + void allocate() override; typedef void (ComputePropertyChunk::*FnPtrPack)(int); FnPtrPack *pack_choice; // ptrs to pack functions @@ -61,8 +51,6 @@ class ComputePropertyChunk : public Compute { void pack_coord2(int); void pack_coord3(int); }; - } // namespace LAMMPS_NS - #endif #endif diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp index f2afeab3e6..6b27498eb7 100644 --- a/src/compute_reduce.cpp +++ b/src/compute_reduce.cpp @@ -33,6 +33,34 @@ using namespace LAMMPS_NS; #define BIG 1.0e20 +//---------------------------------------------------------------- +void abs_max(void *in, void *inout, int * /*len*/, MPI_Datatype * /*type*/) +{ + // r is the already reduced value, n is the new value + double n = std::fabs(*(double *) in), r = *(double *) inout; + double m; + + if (n > r) { + m = n; + } else { + m = r; + } + *(double *) inout = m; +} +void abs_min(void *in, void *inout, int * /*len*/, MPI_Datatype * /*type*/) +{ + // r is the already reduced value, n is the new value + double n = std::fabs(*(double *) in), r = *(double *) inout; + double m; + + if (n < r) { + m = n; + } else { + m = r; + } + *(double *) inout = m; +} + /* ---------------------------------------------------------------------- */ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : @@ -67,10 +95,28 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : mode = AVESQ; else if (strcmp(arg[iarg], "aveabs") == 0) mode = AVEABS; + else if (strcmp(arg[iarg], "maxabs") == 0) + mode = MAXABS; + else if (strcmp(arg[iarg], "minabs") == 0) + mode = MINABS; else error->all(FLERR, "Unknown compute {} mode: {}", style, arg[iarg]); iarg++; + if (mode == SUM || mode == SUMSQ || mode == SUMABS) { + this->scalar_reduction_operation = MPI_SUM; + } else if (mode == AVE || mode == AVESQ || mode == AVEABS) { + this->scalar_reduction_operation = MPI_SUM; + } else if (mode == MINN) { + this->scalar_reduction_operation = MPI_MIN; + } else if (mode == MAXX) { + this->scalar_reduction_operation = MPI_MAX; + } else if (mode == MAXABS) { + MPI_Op_create(&abs_max, 1, &this->scalar_reduction_operation); + } else if (mode == MINABS) { + MPI_Op_create(&abs_min, 1, &this->scalar_reduction_operation); + } + // expand args if any have wildcard character "*" int expand = 0; @@ -329,14 +375,9 @@ double ComputeReduce::compute_scalar() double one = compute_one(0, -1); - if (mode == SUM || mode == SUMSQ || mode == SUMABS) { - MPI_Allreduce(&one, &scalar, 1, MPI_DOUBLE, MPI_SUM, world); - } else if (mode == MINN) { - MPI_Allreduce(&one, &scalar, 1, MPI_DOUBLE, MPI_MIN, world); - } else if (mode == MAXX) { - MPI_Allreduce(&one, &scalar, 1, MPI_DOUBLE, MPI_MAX, world); - } else if (mode == AVE || mode == AVESQ || mode == AVEABS) { - MPI_Allreduce(&one, &scalar, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&one, &scalar, 1, MPI_DOUBLE, this->scalar_reduction_operation, world); + + if (mode == AVE || mode == AVESQ || mode == AVEABS) { bigint n = count(0); if (n) scalar /= n; } @@ -359,11 +400,13 @@ void ComputeReduce::compute_vector() if (mode == SUM || mode == SUMSQ || mode == AVEABS) { for (int m = 0; m < nvalues; m++) MPI_Allreduce(&onevec[m], &vector[m], 1, MPI_DOUBLE, MPI_SUM, world); - + } else if (mode == MINABS || mode == MAXABS) { + for (int m = 0; m < nvalues; m++) + MPI_Allreduce(&onevec[m], &vector[m], 1, MPI_DOUBLE, this->scalar_reduction_operation, world); } else if (mode == MINN) { if (!replace) { for (int m = 0; m < nvalues; m++) - MPI_Allreduce(&onevec[m], &vector[m], 1, MPI_DOUBLE, MPI_MIN, world); + MPI_Allreduce(&onevec[m], &vector[m], 1, MPI_DOUBLE, this->scalar_reduction_operation, world); } else { for (int m = 0; m < nvalues; m++) @@ -380,11 +423,10 @@ void ComputeReduce::compute_vector() MPI_Bcast(&vector[m], 1, MPI_DOUBLE, owner[replace[m]], world); } } - } else if (mode == MAXX) { if (!replace) { for (int m = 0; m < nvalues; m++) - MPI_Allreduce(&onevec[m], &vector[m], 1, MPI_DOUBLE, MPI_MAX, world); + MPI_Allreduce(&onevec[m], &vector[m], 1, MPI_DOUBLE, this->scalar_reduction_operation, world); } else { for (int m = 0; m < nvalues; m++) @@ -441,7 +483,7 @@ double ComputeReduce::compute_one(int m, int flag) int nlocal = atom->nlocal; double one = 0.0; - if (mode == MINN) one = BIG; + if (mode == MINN || mode == MINABS) one = BIG; if (mode == MAXX) one = -BIG; if (val.which == ArgInfo::X) { @@ -637,6 +679,11 @@ void ComputeReduce::combine(double &one, double two, int i) one = two; index = i; } + } else if (mode == MAXABS) { + if (std::fabs(two) > one) { + one = std::fabs(two); + index = i; + } } } diff --git a/src/compute_reduce.h b/src/compute_reduce.h index 74313514f0..f8f73cb17a 100644 --- a/src/compute_reduce.h +++ b/src/compute_reduce.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class ComputeReduce : public Compute { public: - enum { SUM, SUMSQ, SUMABS, MINN, MAXX, AVE, AVESQ, AVEABS }; + enum { SUM, SUMSQ, SUMABS, MINN, MAXX, AVE, AVESQ, AVEABS, MINABS, MAXABS }; enum { PERATOM, LOCAL }; ComputeReduce(class LAMMPS *, int, char **); @@ -52,6 +52,7 @@ class ComputeReduce : public Compute { std::vector values; double *onevec; int *replace, *indices, *owner; + MPI_Op scalar_reduction_operation; int index; char *idregion; diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp index 992ab91bea..51781eac7b 100644 --- a/src/compute_reduce_chunk.cpp +++ b/src/compute_reduce_chunk.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -30,29 +29,30 @@ using namespace LAMMPS_NS; -enum{ SUM, MINN, MAXX }; +enum { SUM, MINN, MAXX }; #define BIG 1.0e20 /* ---------------------------------------------------------------------- */ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), idchunk(nullptr), vlocal(nullptr), vglobal(nullptr), - alocal(nullptr), aglobal(nullptr), varatom(nullptr), cchunk(nullptr), ichunk(nullptr) + ComputeChunk(lmp, narg, arg), vlocal(nullptr), vglobal(nullptr), alocal(nullptr), + aglobal(nullptr), varatom(nullptr), ichunk(nullptr) { - if (narg < 6) utils::missing_cmd_args(FLERR,"compute reduce/chunk", error); + if (narg < 6) utils::missing_cmd_args(FLERR, "compute reduce/chunk", error); - // ID of compute chunk/atom - - idchunk = utils::strdup(arg[3]); - init_chunk(); + ComputeChunk::init(); // mode - if (strcmp(arg[4],"sum") == 0) mode = SUM; - else if (strcmp(arg[4],"min") == 0) mode = MINN; - else if (strcmp(arg[4],"max") == 0) mode = MAXX; - else error->all(FLERR,"Unknown compute reduce/chunk mode: {}", arg[4]); + if (strcmp(arg[4], "sum") == 0) + mode = SUM; + else if (strcmp(arg[4], "min") == 0) + mode = MINN; + else if (strcmp(arg[4], "max") == 0) + mode = MAXX; + else + error->all(FLERR, "Unknown compute reduce/chunk mode: {}", arg[4]); int iarg = 5; @@ -60,7 +60,7 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) : int expand = 0; char **earg; - int nargnew = utils::expand_args(FLERR,narg-iarg,&arg[iarg],1,earg,lmp); + int nargnew = utils::expand_args(FLERR, narg - iarg, &arg[iarg], 1, earg, lmp); if (earg != &arg[iarg]) expand = 1; arg = earg; @@ -78,7 +78,7 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) : val.val.c = nullptr; if ((val.which == ArgInfo::UNKNOWN) || (val.which == ArgInfo::NONE) || (argi.get_dim() > 1)) - error->all(FLERR,"Illegal compute reduce/chunk argument: {}", arg[iarg]); + error->all(FLERR, "Illegal compute reduce/chunk argument: {}", arg[iarg]); values.push_back(val); } @@ -86,7 +86,7 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) : // if wildcard expansion occurred, free earg memory from expand_args() if (expand) { - for (int i = 0; i < nargnew; i++) delete [] earg[i]; + for (int i = 0; i < nargnew; i++) delete[] earg[i]; memory->sfree(earg); } @@ -96,15 +96,15 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) : if (val.which == ArgInfo::COMPUTE) { val.val.c = modify->get_compute_by_id(val.id); if (!val.val.c) - error->all(FLERR,"Compute ID {} for compute reduce/chunk does not exist", val.id); + error->all(FLERR, "Compute ID {} for compute reduce/chunk does not exist", val.id); if (!val.val.c->peratom_flag) - error->all(FLERR,"Compute reduce/chunk compute {} does not calculate per-atom values", + error->all(FLERR, "Compute reduce/chunk compute {} does not calculate per-atom values", val.id); if ((val.argindex == 0) && (val.val.c->size_peratom_cols != 0)) - error->all(FLERR,"Compute reduce/chunk compute {} does not calculate a per-atom vector", + error->all(FLERR, "Compute reduce/chunk compute {} does not calculate a per-atom vector", val.id); if (val.argindex && (val.val.c->size_peratom_cols == 0)) - error->all(FLERR,"Compute reduce/chunk compute {} does not calculate a per-atom array", + error->all(FLERR, "Compute reduce/chunk compute {} does not calculate a per-atom array", val.id); if (val.argindex && (val.argindex > val.val.c->size_peratom_cols)) error->all(FLERR, "Compute reduce/chunk compute array {} is accessed out-of-range", val.id); @@ -112,22 +112,24 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) : } else if (val.which == ArgInfo::FIX) { val.val.f = modify->get_fix_by_id(val.id); if (!val.val.f) - error->all(FLERR,"Fix ID {} for compute reduce/chunk does not exist", val.id); + error->all(FLERR, "Fix ID {} for compute reduce/chunk does not exist", val.id); if (!val.val.f->peratom_flag) - error->all(FLERR,"Compute reduce/chunk fix {} does not calculate per-atom values", val.id); + error->all(FLERR, "Compute reduce/chunk fix {} does not calculate per-atom values", val.id); if ((val.argindex == 0) && (val.val.f->size_peratom_cols != 0)) - error->all(FLERR,"Compute reduce/chunk fix {} does not calculate a per-atom vector", val.id); + error->all(FLERR, "Compute reduce/chunk fix {} does not calculate a per-atom vector", + val.id); if (val.argindex && (val.val.f->size_peratom_cols == 0)) - error->all(FLERR,"Compute reduce/chunk fix {} does not calculate a per-atom array", val.id); + error->all(FLERR, "Compute reduce/chunk fix {} does not calculate a per-atom array", + val.id); if (val.argindex && (val.argindex > val.val.f->size_peratom_cols)) - error->all(FLERR,"Compute reduce/chunk fix {} array is accessed out-of-range", val.id); + error->all(FLERR, "Compute reduce/chunk fix {} array is accessed out-of-range", val.id); } else if (val.which == ArgInfo::VARIABLE) { val.val.v = input->variable->find(val.id.c_str()); if (val.val.v < 0) - error->all(FLERR,"Variable name {} for compute reduce/chunk does not exist", val.id); + error->all(FLERR, "Variable name {} for compute reduce/chunk does not exist", val.id); if (input->variable->atomstyle(val.val.v) == 0) - error->all(FLERR,"Compute reduce/chunk variable is not atom-style variable"); + error->all(FLERR, "Compute reduce/chunk variable is not atom-style variable"); } } @@ -146,11 +148,13 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) : // setup - if (mode == SUM) initvalue = 0.0; - else if (mode == MINN) initvalue = BIG; - else if (mode == MAXX) initvalue = -BIG; + if (mode == SUM) + initvalue = 0.0; + else if (mode == MINN) + initvalue = BIG; + else if (mode == MAXX) + initvalue = -BIG; - maxchunk = 0; vlocal = vglobal = nullptr; alocal = aglobal = nullptr; @@ -162,8 +166,6 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) : ComputeReduceChunk::~ComputeReduceChunk() { - delete[] idchunk; - memory->destroy(vlocal); memory->destroy(vglobal); memory->destroy(alocal); @@ -176,7 +178,7 @@ ComputeReduceChunk::~ComputeReduceChunk() void ComputeReduceChunk::init() { - init_chunk(); + ComputeChunk::init(); // set indices of all computes,fixes,variables @@ -184,109 +186,84 @@ void ComputeReduceChunk::init() if (val.which == ArgInfo::COMPUTE) { val.val.c = modify->get_compute_by_id(val.id); if (!val.val.c) - error->all(FLERR,"Compute ID {} for compute reduce/chunk does not exist", val.id); + error->all(FLERR, "Compute ID {} for compute reduce/chunk does not exist", val.id); } else if (val.which == ArgInfo::FIX) { val.val.f = modify->get_fix_by_id(val.id); if (!val.val.f) - error->all(FLERR,"Fix ID {} for compute reduce/chunk does not exist", val.id); + error->all(FLERR, "Fix ID {} for compute reduce/chunk does not exist", val.id); } else if (val.which == ArgInfo::VARIABLE) { val.val.v = input->variable->find(val.id.c_str()); if (val.val.v < 0) - error->all(FLERR,"Variable name {} for compute reduce/chunk does not exist", val.id); + error->all(FLERR, "Variable name {} for compute reduce/chunk does not exist", val.id); } } } /* ---------------------------------------------------------------------- */ -void ComputeReduceChunk::init_chunk() -{ - cchunk = dynamic_cast(modify->get_compute_by_id(idchunk)); - if (!cchunk) - error->all(FLERR,"Compute chunk/atom {} does not exist or is incorrect style for " - "compute reduce/chunk", idchunk); -} - -/* ---------------------------------------------------------------------- */ - void ComputeReduceChunk::compute_vector() { - invoked_vector = update->ntimestep; - - // compute chunk/atom assigns atoms to chunk IDs - // extract ichunk index vector from compute - // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms - - nchunk = cchunk->setup_chunks(); - cchunk->compute_ichunk(); + ComputeChunk::compute_vector(); ichunk = cchunk->ichunk; if (!nchunk) return; - size_vector = nchunk; - if (nchunk > maxchunk) { memory->destroy(vlocal); memory->destroy(vglobal); maxchunk = nchunk; - memory->create(vlocal,maxchunk,"reduce/chunk:vlocal"); - memory->create(vglobal,maxchunk,"reduce/chunk:vglobal"); + memory->create(vlocal, maxchunk, "reduce/chunk:vlocal"); + memory->create(vglobal, maxchunk, "reduce/chunk:vglobal"); vector = vglobal; } // perform local reduction of single peratom value - compute_one(0,vlocal,1); + compute_one(0, vlocal, 1); // reduce the per-chunk values across all procs if (mode == SUM) - MPI_Allreduce(vlocal,vglobal,nchunk,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(vlocal, vglobal, nchunk, MPI_DOUBLE, MPI_SUM, world); else if (mode == MINN) - MPI_Allreduce(vlocal,vglobal,nchunk,MPI_DOUBLE,MPI_MIN,world); + MPI_Allreduce(vlocal, vglobal, nchunk, MPI_DOUBLE, MPI_MIN, world); else if (mode == MAXX) - MPI_Allreduce(vlocal,vglobal,nchunk,MPI_DOUBLE,MPI_MAX,world); + MPI_Allreduce(vlocal, vglobal, nchunk, MPI_DOUBLE, MPI_MAX, world); } /* ---------------------------------------------------------------------- */ void ComputeReduceChunk::compute_array() { - invoked_array = update->ntimestep; - - // compute chunk/atom assigns atoms to chunk IDs - // extract ichunk index vector from compute - // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms - - nchunk = cchunk->setup_chunks(); - cchunk->compute_ichunk(); + ComputeChunk::compute_array(); ichunk = cchunk->ichunk; if (!nchunk) return; - size_array_rows = nchunk; - if (nchunk > maxchunk) { memory->destroy(alocal); memory->destroy(aglobal); maxchunk = nchunk; - memory->create(alocal,maxchunk,values.size(),"reduce/chunk:alocal"); - memory->create(aglobal,maxchunk,values.size(),"reduce/chunk:aglobal"); + memory->create(alocal, maxchunk, values.size(), "reduce/chunk:alocal"); + memory->create(aglobal, maxchunk, values.size(), "reduce/chunk:aglobal"); array = aglobal; } // perform local reduction of all peratom values - for (std::size_t m = 0; m < values.size(); m++) compute_one(m,&alocal[0][m],values.size()); + for (std::size_t m = 0; m < values.size(); m++) compute_one(m, &alocal[0][m], values.size()); // reduce the per-chunk values across all procs if (mode == SUM) - MPI_Allreduce(&alocal[0][0],&aglobal[0][0],nchunk*values.size(),MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&alocal[0][0], &aglobal[0][0], nchunk * values.size(), MPI_DOUBLE, MPI_SUM, + world); else if (mode == MINN) - MPI_Allreduce(&alocal[0][0],&aglobal[0][0],nchunk*values.size(),MPI_DOUBLE,MPI_MIN,world); + MPI_Allreduce(&alocal[0][0], &aglobal[0][0], nchunk * values.size(), MPI_DOUBLE, MPI_MIN, + world); else if (mode == MAXX) - MPI_Allreduce(&alocal[0][0],&aglobal[0][0],nchunk*values.size(),MPI_DOUBLE,MPI_MAX,world); + MPI_Allreduce(&alocal[0][0], &aglobal[0][0], nchunk * values.size(), MPI_DOUBLE, MPI_MAX, + world); } /* ---------------------------------------------------------------------- */ @@ -295,7 +272,7 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride) { // initialize per-chunk values in accumulation vector - for (std::size_t i = 0; i < values.size()*nchunk; i += nstride) vchunk[i] = initvalue; + for (std::size_t i = 0; i < values.size() * nchunk; i += nstride) vchunk[i] = initvalue; // loop over my atoms // use peratom input and chunk ID of each atom to update vector @@ -321,61 +298,61 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride) double *vcompute = val.val.c->vector_atom; for (int i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - combine(vchunk[index*nstride],vcompute[i]); + combine(vchunk[index * nstride], vcompute[i]); } } else { double **acompute = val.val.c->array_atom; int argindexm1 = val.argindex - 1; for (int i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - combine(vchunk[index*nstride],acompute[i][argindexm1]); + combine(vchunk[index * nstride], acompute[i][argindexm1]); } } - // access fix fields, check if fix frequency is a match + // access fix fields, check if fix frequency is a match } else if (val.which == ArgInfo::FIX) { if (update->ntimestep % val.val.f->peratom_freq) - error->all(FLERR,"Fix used in compute reduce/chunk not computed at compatible time"); + error->all(FLERR, "Fix used in compute reduce/chunk not computed at compatible time"); if (val.argindex == 0) { double *vfix = val.val.f->vector_atom; for (int i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - combine(vchunk[index*nstride],vfix[i]); + combine(vchunk[index * nstride], vfix[i]); } } else { double **afix = val.val.f->array_atom; int argindexm1 = val.argindex - 1; for (int i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - combine(vchunk[index*nstride],afix[i][argindexm1]); + combine(vchunk[index * nstride], afix[i][argindexm1]); } } - // evaluate atom-style variable + // evaluate atom-style variable } else if (val.which == ArgInfo::VARIABLE) { if (atom->nmax > maxatom) { memory->destroy(varatom); maxatom = atom->nmax; - memory->create(varatom,maxatom,"reduce/chunk:varatom"); + memory->create(varatom, maxatom, "reduce/chunk:varatom"); } - input->variable->compute_atom(val.val.v,igroup,varatom,1,0); + input->variable->compute_atom(val.val.v, igroup, varatom, 1, 0); for (int i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - combine(vchunk[index*nstride],varatom[i]); + combine(vchunk[index * nstride], varatom[i]); } } } @@ -386,7 +363,8 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride) void ComputeReduceChunk::combine(double &one, double two) { - if (mode == SUM) one += two; + if (mode == SUM) + one += two; else if (mode == MINN) { if (two < one) one = two; } else if (mode == MAXX) { @@ -394,67 +372,16 @@ void ComputeReduceChunk::combine(double &one, double two) } } -/* ---------------------------------------------------------------------- - lock methods: called by fix ave/time - these methods ensure vector/array size is locked for Nfreq epoch - by passing lock info along to compute chunk/atom -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - increment lock counter -------------------------------------------------------------------------- */ - -void ComputeReduceChunk::lock_enable() -{ - cchunk->lockcount++; -} - -/* ---------------------------------------------------------------------- - decrement lock counter in compute chunk/atom, if it still exists -------------------------------------------------------------------------- */ - -void ComputeReduceChunk::lock_disable() -{ - cchunk = dynamic_cast(modify->get_compute_by_id(idchunk)); - if (cchunk) cchunk->lockcount--; -} - -/* ---------------------------------------------------------------------- - calculate and return # of chunks = length of vector/array -------------------------------------------------------------------------- */ - -int ComputeReduceChunk::lock_length() -{ - nchunk = cchunk->setup_chunks(); - return nchunk; -} - -/* ---------------------------------------------------------------------- - set the lock from startstep to stopstep -------------------------------------------------------------------------- */ - -void ComputeReduceChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep) -{ - cchunk->lock(fixptr,startstep,stopstep); -} - -/* ---------------------------------------------------------------------- - unset the lock -------------------------------------------------------------------------- */ - -void ComputeReduceChunk::unlock(Fix *fixptr) -{ - cchunk->unlock(fixptr); -} - /* ---------------------------------------------------------------------- memory usage of local data ------------------------------------------------------------------------- */ double ComputeReduceChunk::memory_usage() { - double bytes = (bigint) maxatom * sizeof(double); - if (values.size() == 1) bytes += (double) maxchunk * 2 * sizeof(double); - else bytes += (double) maxchunk * values.size() * 2 * sizeof(double); + double bytes = (double) maxatom * sizeof(double) + ComputeChunk::memory_usage(); + if (values.size() == 1) + bytes += (double) maxchunk * 2 * sizeof(double); + else + bytes += (double) maxchunk * values.size() * 2 * sizeof(double); return bytes; } diff --git a/src/compute_reduce_chunk.h b/src/compute_reduce_chunk.h index 505e2b4a21..4055956d2d 100644 --- a/src/compute_reduce_chunk.h +++ b/src/compute_reduce_chunk.h @@ -20,11 +20,11 @@ ComputeStyle(reduce/chunk,ComputeReduceChunk); #ifndef LMP_COMPUTE_REDUCE_CHUNK_H #define LMP_COMPUTE_REDUCE_CHUNK_H -#include "compute.h" +#include "compute_chunk.h" namespace LAMMPS_NS { -class ComputeReduceChunk : public Compute { +class ComputeReduceChunk : public ComputeChunk { public: ComputeReduceChunk(class LAMMPS *, int, char **); ~ComputeReduceChunk() override; @@ -32,12 +32,6 @@ class ComputeReduceChunk : public Compute { void compute_vector() override; void compute_array() override; - void lock_enable() override; - void lock_disable() override; - int lock_length() override; - void lock(class Fix *, bigint, bigint) override; - void unlock(class Fix *) override; - double memory_usage() override; private: @@ -53,19 +47,14 @@ class ComputeReduceChunk : public Compute { }; std::vector values; - char *idchunk; - - int mode, nchunk; - int maxchunk, maxatom; + int mode, maxatom; double initvalue; double *vlocal, *vglobal; double **alocal, **aglobal; double *varatom; - class ComputeChunkAtom *cchunk; int *ichunk; - void init_chunk(); void compute_one(int, double *, int); void combine(double &, double); }; diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp index 2aa8782002..37300f648d 100644 --- a/src/compute_temp.cpp +++ b/src/compute_temp.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -15,20 +14,19 @@ #include "compute_temp.h" #include "atom.h" -#include "update.h" -#include "force.h" #include "domain.h" -#include "group.h" #include "error.h" +#include "force.h" +#include "group.h" +#include "update.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -ComputeTemp::ComputeTemp(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg) +ComputeTemp::ComputeTemp(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg != 3) error->all(FLERR,"Illegal compute temp command"); + if (narg != 3) error->all(FLERR, "Illegal compute temp command"); scalar_flag = vector_flag = 1; size_vector = 6; @@ -43,8 +41,7 @@ ComputeTemp::ComputeTemp(LAMMPS *lmp, int narg, char **arg) : ComputeTemp::~ComputeTemp() { - if (!copymode) - delete [] vector; + if (!copymode) delete[] vector; } /* ---------------------------------------------------------------------- */ @@ -64,8 +61,10 @@ void ComputeTemp::dof_compute() natoms_temp = group->count(igroup); dof = domain->dimension * natoms_temp; dof -= extra_dof + fix_dof; - if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz); - else tfactor = 0.0; + if (dof > 0.0) + tfactor = force->mvv2e / (dof * force->boltz); + else + tfactor = 0.0; } /* ---------------------------------------------------------------------- */ @@ -86,18 +85,17 @@ double ComputeTemp::compute_scalar() if (rmass) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) - t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * rmass[i]; + t += (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]) * rmass[i]; } else { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) - t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * - mass[type[i]]; + t += (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]) * mass[type[i]]; } - MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&t, &scalar, 1, MPI_DOUBLE, MPI_SUM, world); if (dynamic) dof_compute(); if (dof < 0.0 && natoms_temp > 0.0) - error->all(FLERR,"Temperature compute degrees of freedom < 0"); + error->all(FLERR, "Temperature compute degrees of freedom < 0"); scalar *= tfactor; return scalar; } @@ -117,21 +115,23 @@ void ComputeTemp::compute_vector() int *mask = atom->mask; int nlocal = atom->nlocal; - double massone,t[6]; + double massone, t[6]; for (i = 0; i < 6; i++) t[i] = 0.0; for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - t[0] += massone * v[i][0]*v[i][0]; - t[1] += massone * v[i][1]*v[i][1]; - t[2] += massone * v[i][2]*v[i][2]; - t[3] += massone * v[i][0]*v[i][1]; - t[4] += massone * v[i][0]*v[i][2]; - t[5] += massone * v[i][1]*v[i][2]; + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + t[0] += massone * v[i][0] * v[i][0]; + t[1] += massone * v[i][1] * v[i][1]; + t[2] += massone * v[i][2] * v[i][2]; + t[3] += massone * v[i][0] * v[i][1]; + t[4] += massone * v[i][0] * v[i][2]; + t[5] += massone * v[i][1] * v[i][2]; } - MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(t, vector, 6, MPI_DOUBLE, MPI_SUM, world); for (i = 0; i < 6; i++) vector[i] *= force->mvv2e; } diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp index e27dcb49f2..72c2471b87 100644 --- a/src/compute_temp_chunk.cpp +++ b/src/compute_temp_chunk.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -27,42 +26,40 @@ using namespace LAMMPS_NS; -enum{TEMP,KECOM,INTERNAL}; +enum { TEMP, KECOM, INTERNAL }; /* ---------------------------------------------------------------------- */ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - which(nullptr), idchunk(nullptr), id_bias(nullptr), sum(nullptr), sumall(nullptr), count(nullptr), - countall(nullptr), massproc(nullptr), masstotal(nullptr), vcm(nullptr), vcmall(nullptr) + ComputeChunk(lmp, narg, arg), which(nullptr), id_bias(nullptr), sum(nullptr), sumall(nullptr), + count(nullptr), countall(nullptr), massproc(nullptr), masstotal(nullptr), vcm(nullptr), + vcmall(nullptr) { - if (narg < 4) error->all(FLERR,"Illegal compute temp/chunk command"); - scalar_flag = vector_flag = 1; size_vector = 6; extscalar = 0; extvector = 1; tempflag = 1; - // ID of compute chunk/atom - - idchunk = utils::strdup(arg[3]); - biasflag = 0; ComputeTempChunk::init(); // optional per-chunk values - nvalues = narg-4; + nvalues = narg - 4; which = new int[nvalues]; nvalues = 0; int iarg = 4; while (iarg < narg) { - if (strcmp(arg[iarg],"temp") == 0) which[nvalues] = TEMP; - else if (strcmp(arg[iarg],"kecom") == 0) which[nvalues] = KECOM; - else if (strcmp(arg[iarg],"internal") == 0) which[nvalues] = INTERNAL; - else break; + if (strcmp(arg[iarg], "temp") == 0) + which[nvalues] = TEMP; + else if (strcmp(arg[iarg], "kecom") == 0) + which[nvalues] = KECOM; + else if (strcmp(arg[iarg], "internal") == 0) + which[nvalues] = INTERNAL; + else + break; iarg++; nvalues++; } @@ -76,56 +73,49 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) : cdof = 0.0; while (iarg < narg) { - if (strcmp(arg[iarg],"com") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/chunk command"); - comflag = utils::logical(FLERR,arg[iarg+1],false,lmp); + if (strcmp(arg[iarg], "com") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal compute temp/chunk command"); + comflag = utils::logical(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else if (strcmp(arg[iarg],"bias") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/chunk command"); + } else if (strcmp(arg[iarg], "bias") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal compute temp/chunk command"); biasflag = 1; - id_bias = utils::strdup(arg[iarg+1]); + id_bias = utils::strdup(arg[iarg + 1]); iarg += 2; - } else if (strcmp(arg[iarg],"adof") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/chunk command"); - adof = utils::numeric(FLERR,arg[iarg+1],false,lmp); + } else if (strcmp(arg[iarg], "adof") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal compute temp/chunk command"); + adof = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else if (strcmp(arg[iarg],"cdof") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/chunk command"); - cdof = utils::numeric(FLERR,arg[iarg+1],false,lmp); + } else if (strcmp(arg[iarg], "cdof") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal compute temp/chunk command"); + cdof = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else error->all(FLERR,"Illegal compute temp/chunk command"); + } else + error->all(FLERR, "Illegal compute temp/chunk command"); } // error check on bias compute if (biasflag) { - int i = modify->find_compute(id_bias); - if (i < 0) - error->all(FLERR,"Could not find compute ID for temperature bias"); - tbias = modify->compute[i]; - if (tbias->tempflag == 0) - error->all(FLERR,"Bias compute does not calculate temperature"); - if (tbias->tempbias == 0) - error->all(FLERR,"Bias compute does not calculate a velocity bias"); + tbias = modify->get_compute_by_id(id_bias); + if (!tbias) error->all(FLERR, "Could not find compute {} for temperature bias", id_bias); + + if (tbias->tempflag == 0) error->all(FLERR, "Bias compute does not calculate temperature"); + if (tbias->tempbias == 0) error->all(FLERR, "Bias compute does not calculate a velocity bias"); } // this compute only calculates a bias, if comflag is set // won't be two biases since comflag and biasflag cannot both be set if (comflag && biasflag) - error->all(FLERR,"Cannot use both com and bias with compute temp/chunk"); + error->all(FLERR, "Cannot use both com and bias with compute temp/chunk"); if (comflag) tempbias = 1; // vector data vector = new double[size_vector]; - // chunk-based data - - nchunk = 1; - maxchunk = 0; - - if (nvalues) { + if (nvalues) { array_flag = 1; size_array_cols = nvalues; size_array_rows = 0; @@ -133,7 +123,7 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) : extarray = 0; } - allocate(); + ComputeTempChunk::allocate(); comstep = -1; } @@ -141,10 +131,9 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) : ComputeTempChunk::~ComputeTempChunk() { - delete [] idchunk; - delete [] which; - delete [] id_bias; - delete [] vector; + delete[] which; + delete[] id_bias; + delete[] vector; memory->destroy(sum); memory->destroy(sumall); memory->destroy(count); @@ -160,19 +149,11 @@ ComputeTempChunk::~ComputeTempChunk() void ComputeTempChunk::init() { - int icompute = modify->find_compute(idchunk); - if (icompute < 0) - error->all(FLERR,"Chunk/atom compute does not exist for " - "compute temp/chunk"); - cchunk = dynamic_cast(modify->compute[icompute]); - if (strcmp(cchunk->style,"chunk/atom") != 0) - error->all(FLERR,"Compute temp/chunk does not use chunk/atom compute"); + ComputeChunk::init(); if (biasflag) { - int i = modify->find_compute(id_bias); - if (i < 0) - error->all(FLERR,"Could not find compute ID for temperature bias"); - tbias = modify->compute[i]; + tbias = modify->get_compute_by_id(id_bias); + if (!tbias) error->all(FLERR, "Could not find compute ID {} for temperature bias", id_bias); } } @@ -180,7 +161,7 @@ void ComputeTempChunk::init() double ComputeTempChunk::compute_scalar() { - int i,index; + int i, index; invoked_scalar = update->ntimestep; @@ -224,47 +205,45 @@ double ComputeTempChunk::compute_scalar() if (rmass) { for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * - rmass[i]; + t += (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]) * rmass[i]; mycount++; } } else { for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * - mass[type[i]]; + t += (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]) * mass[type[i]]; mycount++; - } + } } } else { - double vx,vy,vz; + double vx, vy, vz; if (rmass) { for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; vx = v[i][0] - vcmall[index][0]; vy = v[i][1] - vcmall[index][1]; vz = v[i][2] - vcmall[index][2]; - t += (vx*vx + vy*vy + vz*vz) * rmass[i]; + t += (vx * vx + vy * vy + vz * vz) * rmass[i]; mycount++; } } else { for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; vx = v[i][0] - vcmall[index][0]; vy = v[i][1] - vcmall[index][1]; vz = v[i][2] - vcmall[index][2]; - t += (vx*vx + vy*vy + vz*vz) * mass[type[i]]; + t += (vx * vx + vy * vy + vz * vz) * mass[type[i]]; mycount++; - } + } } } @@ -274,16 +253,15 @@ double ComputeTempChunk::compute_scalar() // final temperature - MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&t, &scalar, 1, MPI_DOUBLE, MPI_SUM, world); double rcount = mycount; double allcount; - MPI_Allreduce(&rcount,&allcount,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&rcount, &allcount, 1, MPI_DOUBLE, MPI_SUM, world); - double dof = nchunk*cdof + adof*allcount; + double dof = nchunk * cdof + adof * allcount; double tfactor = 0.0; if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz); - if (dof < 0.0 && allcount > 0.0) - error->all(FLERR,"Temperature compute degrees of freedom < 0"); + if (dof < 0.0 && allcount > 0.0) error->all(FLERR, "Temperature compute degrees of freedom < 0"); scalar *= tfactor; return scalar; } @@ -292,22 +270,11 @@ double ComputeTempChunk::compute_scalar() void ComputeTempChunk::compute_vector() { - int i,index; + int i, index; - invoked_vector = update->ntimestep; - - // calculate chunk assignments, - // since only atoms in chunks contribute to global temperature - // compute chunk/atom assigns atoms to chunk IDs - // extract ichunk index vector from compute - // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms - - nchunk = cchunk->setup_chunks(); - cchunk->compute_ichunk(); + ComputeChunk::compute_vector(); int *ichunk = cchunk->ichunk; - if (nchunk > maxchunk) allocate(); - // remove velocity bias if (biasflag) { @@ -329,40 +296,44 @@ void ComputeTempChunk::compute_vector() int *mask = atom->mask; int nlocal = atom->nlocal; - double massone,t[6]; + double massone, t[6]; for (i = 0; i < 6; i++) t[i] = 0.0; if (!comflag) { for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - t[0] += massone * v[i][0]*v[i][0]; - t[1] += massone * v[i][1]*v[i][1]; - t[2] += massone * v[i][2]*v[i][2]; - t[3] += massone * v[i][0]*v[i][1]; - t[4] += massone * v[i][0]*v[i][2]; - t[5] += massone * v[i][1]*v[i][2]; + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + t[0] += massone * v[i][0] * v[i][0]; + t[1] += massone * v[i][1] * v[i][1]; + t[2] += massone * v[i][2] * v[i][2]; + t[3] += massone * v[i][0] * v[i][1]; + t[4] += massone * v[i][0] * v[i][2]; + t[5] += massone * v[i][1] * v[i][2]; } } else { - double vx,vy,vz; + double vx, vy, vz; for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; vx = v[i][0] - vcmall[index][0]; vy = v[i][1] - vcmall[index][1]; vz = v[i][2] - vcmall[index][2]; - t[0] += massone * vx*vx; - t[1] += massone * vy*vy; - t[2] += massone * vz*vz; - t[3] += massone * vx*vy; - t[4] += massone * vx*vz; - t[5] += massone * vy*vz; + t[0] += massone * vx * vx; + t[1] += massone * vy * vy; + t[2] += massone * vz * vz; + t[3] += massone * vx * vy; + t[4] += massone * vx * vz; + t[5] += massone * vy * vz; } } @@ -372,7 +343,7 @@ void ComputeTempChunk::compute_vector() // final KE - MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(t, vector, 6, MPI_DOUBLE, MPI_SUM, world); for (i = 0; i < 6; i++) vector[i] *= force->mvv2e; } @@ -380,17 +351,7 @@ void ComputeTempChunk::compute_vector() void ComputeTempChunk::compute_array() { - invoked_array = update->ntimestep; - - // compute chunk/atom assigns atoms to chunk IDs - // extract ichunk index vector from compute - // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms - - nchunk = cchunk->setup_chunks(); - cchunk->compute_ichunk(); - - if (nchunk > maxchunk) allocate(); - size_array_rows = nchunk; + ComputeChunk::compute_array(); // remove velocity bias @@ -409,9 +370,12 @@ void ComputeTempChunk::compute_array() // compute each value for (int i = 0; i < nvalues; i++) { - if (which[i] == TEMP) temperature(i); - else if (which[i] == KECOM) kecom(i); - else if (which[i] == INTERNAL) internal(i); + if (which[i] == TEMP) + temperature(i); + else if (which[i] == KECOM) + kecom(i); + else if (which[i] == INTERNAL) + internal(i); } // restore velocity bias @@ -425,7 +389,7 @@ void ComputeTempChunk::compute_array() void ComputeTempChunk::vcm_compute() { - int i,index; + int i, index; double massone; // avoid re-computing VCM more than once per step @@ -448,18 +412,20 @@ void ComputeTempChunk::vcm_compute() for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; vcm[index][0] += v[i][0] * massone; vcm[index][1] += v[i][1] * massone; vcm[index][2] += v[i][2] * massone; massproc[index] += massone; } - MPI_Allreduce(&vcm[0][0],&vcmall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&vcm[0][0], &vcmall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(massproc, masstotal, nchunk, MPI_DOUBLE, MPI_SUM, world); for (i = 0; i < nchunk; i++) { if (masstotal[i] > 0.0) { @@ -478,7 +444,7 @@ void ComputeTempChunk::vcm_compute() void ComputeTempChunk::temperature(int icol) { - int i,index; + int i, index; int *ichunk = cchunk->ichunk; // zero local per-chunk values @@ -501,65 +467,65 @@ void ComputeTempChunk::temperature(int icol) if (rmass) { for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - sum[index] += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * - rmass[i]; + sum[index] += (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]) * rmass[i]; count[index]++; } } else { for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - sum[index] += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * - mass[type[i]]; + sum[index] += (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]) * mass[type[i]]; count[index]++; - } + } } } else { - double vx,vy,vz; + double vx, vy, vz; if (rmass) { for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; vx = v[i][0] - vcmall[index][0]; vy = v[i][1] - vcmall[index][1]; vz = v[i][2] - vcmall[index][2]; - sum[index] += (vx*vx + vy*vy + vz*vz) * rmass[i]; + sum[index] += (vx * vx + vy * vy + vz * vz) * rmass[i]; count[index]++; } } else { for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; vx = v[i][0] - vcmall[index][0]; vy = v[i][1] - vcmall[index][1]; vz = v[i][2] - vcmall[index][2]; - sum[index] += (vx*vx + vy*vy + vz*vz) * mass[type[i]]; + sum[index] += (vx * vx + vy * vy + vz * vz) * mass[type[i]]; count[index]++; - } + } } } // sum across procs - MPI_Allreduce(sum,sumall,nchunk,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(count,countall,nchunk,MPI_INT,MPI_SUM,world); + MPI_Allreduce(sum, sumall, nchunk, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(count, countall, nchunk, MPI_INT, MPI_SUM, world); // normalize temperatures by per-chunk DOF - double dof,tfactor; + double dof, tfactor; double mvv2e = force->mvv2e; double boltz = force->boltz; for (i = 0; i < nchunk; i++) { - dof = cdof + adof*countall[i]; - if (dof > 0.0) tfactor = mvv2e / (dof * boltz); - else tfactor = 0.0; + dof = cdof + adof * countall[i]; + if (dof > 0.0) + tfactor = mvv2e / (dof * boltz); + else + tfactor = 0.0; array[i][icol] = tfactor * sumall[i]; } } @@ -585,37 +551,35 @@ void ComputeTempChunk::kecom(int icol) int *type = atom->type; int nlocal = atom->nlocal; - double vx,vy,vz; + double vx, vy, vz; if (rmass) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; vx = vcmall[index][0]; vy = vcmall[index][1]; vz = vcmall[index][2]; - sum[index] += (vx*vx + vy*vy + vz*vz) * rmass[i]; + sum[index] += (vx * vx + vy * vy + vz * vz) * rmass[i]; } } else { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; vx = vcmall[index][0]; vy = vcmall[index][1]; vz = vcmall[index][2]; - sum[index] += (vx*vx + vy*vy + vz*vz) * mass[type[i]]; + sum[index] += (vx * vx + vy * vy + vz * vz) * mass[type[i]]; } } // sum across procs - MPI_Allreduce(sum,sumall,nchunk,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(sum, sumall, nchunk, MPI_DOUBLE, MPI_SUM, world); double mvv2e = force->mvv2e; - for (int i = 0; i < nchunk; i++) - array[i][icol] = 0.5 * mvv2e * sumall[i]; - + for (int i = 0; i < nchunk; i++) array[i][icol] = 0.5 * mvv2e * sumall[i]; } /* ---------------------------------------------------------------------- @@ -641,36 +605,35 @@ void ComputeTempChunk::internal(int icol) int *type = atom->type; int nlocal = atom->nlocal; - double vx,vy,vz; + double vx, vy, vz; if (rmass) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; vx = v[i][0] - vcmall[index][0]; vy = v[i][1] - vcmall[index][1]; vz = v[i][2] - vcmall[index][2]; - sum[index] += (vx*vx + vy*vy + vz*vz) * rmass[i]; + sum[index] += (vx * vx + vy * vy + vz * vz) * rmass[i]; } } else { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; vx = v[i][0] - vcmall[index][0]; vy = v[i][1] - vcmall[index][1]; vz = v[i][2] - vcmall[index][2]; - sum[index] += (vx*vx + vy*vy + vz*vz) * mass[type[i]]; + sum[index] += (vx * vx + vy * vy + vz * vz) * mass[type[i]]; } } // sum across procs - MPI_Allreduce(sum,sumall,nchunk,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(sum, sumall, nchunk, MPI_DOUBLE, MPI_SUM, world); double mvv2e = force->mvv2e; - for (int i = 0; i < nchunk; i++) - array[i][icol] = 0.5 * mvv2e * sumall[i]; + for (int i = 0; i < nchunk; i++) array[i][icol] = 0.5 * mvv2e * sumall[i]; } /* ---------------------------------------------------------------------- @@ -683,7 +646,7 @@ void ComputeTempChunk::internal(int icol) void ComputeTempChunk::remove_bias(int i, double *v) { - int index = cchunk->ichunk[i]-1; + int index = cchunk->ichunk[i] - 1; if (index < 0) return; v[0] -= vcmall[index][0]; v[1] -= vcmall[index][1]; @@ -705,7 +668,7 @@ void ComputeTempChunk::remove_bias_all() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; v[i][0] -= vcmall[index][0]; v[i][1] -= vcmall[index][1]; @@ -720,7 +683,7 @@ void ComputeTempChunk::remove_bias_all() void ComputeTempChunk::restore_bias(int i, double *v) { - int index = cchunk->ichunk[i]-1; + int index = cchunk->ichunk[i] - 1; if (index < 0) return; v[0] += vcmall[index][0]; v[1] += vcmall[index][1]; @@ -743,7 +706,7 @@ void ComputeTempChunk::restore_bias_all() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; v[i][0] += vcmall[index][0]; v[i][1] += vcmall[index][1]; @@ -751,89 +714,34 @@ void ComputeTempChunk::restore_bias_all() } } -/* ---------------------------------------------------------------------- - lock methods: called by fix ave/time - these methods ensure vector/array size is locked for Nfreq epoch - by passing lock info along to compute chunk/atom -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - increment lock counter -------------------------------------------------------------------------- */ - -void ComputeTempChunk::lock_enable() -{ - cchunk->lockcount++; -} - -/* ---------------------------------------------------------------------- - decrement lock counter in compute chunk/atom, it if still exists -------------------------------------------------------------------------- */ - -void ComputeTempChunk::lock_disable() -{ - int icompute = modify->find_compute(idchunk); - if (icompute >= 0) { - cchunk = dynamic_cast(modify->compute[icompute]); - cchunk->lockcount--; - } -} - -/* ---------------------------------------------------------------------- - calculate and return # of chunks = length of vector/array -------------------------------------------------------------------------- */ - -int ComputeTempChunk::lock_length() -{ - nchunk = cchunk->setup_chunks(); - return nchunk; -} - -/* ---------------------------------------------------------------------- - set the lock from startstep to stopstep -------------------------------------------------------------------------- */ - -void ComputeTempChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep) -{ - cchunk->lock(fixptr,startstep,stopstep); -} - -/* ---------------------------------------------------------------------- - unset the lock -------------------------------------------------------------------------- */ - -void ComputeTempChunk::unlock(Fix *fixptr) -{ - cchunk->unlock(fixptr); -} - /* ---------------------------------------------------------------------- free and reallocate per-chunk arrays ------------------------------------------------------------------------- */ void ComputeTempChunk::allocate() { + ComputeChunk::allocate(); memory->destroy(sum); memory->destroy(sumall); memory->destroy(count); memory->destroy(countall); memory->destroy(array); maxchunk = nchunk; - memory->create(sum,maxchunk,"temp/chunk:sum"); - memory->create(sumall,maxchunk,"temp/chunk:sumall"); - memory->create(count,maxchunk,"temp/chunk:count"); - memory->create(countall,maxchunk,"temp/chunk:countall"); - memory->create(array,maxchunk,nvalues,"temp/chunk:array"); + memory->create(sum, maxchunk, "temp/chunk:sum"); + memory->create(sumall, maxchunk, "temp/chunk:sumall"); + memory->create(count, maxchunk, "temp/chunk:count"); + memory->create(countall, maxchunk, "temp/chunk:countall"); + memory->create(array, maxchunk, nvalues, "temp/chunk:array"); if (comflag || nvalues) { memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(vcm); memory->destroy(vcmall); - memory->create(massproc,maxchunk,"vcm/chunk:massproc"); - memory->create(masstotal,maxchunk,"vcm/chunk:masstotal"); - memory->create(vcm,maxchunk,3,"vcm/chunk:vcm"); - memory->create(vcmall,maxchunk,3,"vcm/chunk:vcmall"); + memory->create(massproc, maxchunk, "vcm/chunk:massproc"); + memory->create(masstotal, maxchunk, "vcm/chunk:masstotal"); + memory->create(vcm, maxchunk, 3, "vcm/chunk:vcm"); + memory->create(vcmall, maxchunk, 3, "vcm/chunk:vcmall"); } } @@ -843,12 +751,12 @@ void ComputeTempChunk::allocate() double ComputeTempChunk::memory_usage() { - double bytes = (bigint) maxchunk * 2 * sizeof(double); + double bytes = (double) maxchunk * 2 * sizeof(double) + ComputeChunk::memory_usage(); bytes += (double) maxchunk * 2 * sizeof(int); bytes += (double) maxchunk * nvalues * sizeof(double); if (comflag || nvalues) { bytes += (double) maxchunk * 2 * sizeof(double); - bytes += (double) maxchunk * 2*3 * sizeof(double); + bytes += (double) maxchunk * 2 * 3 * sizeof(double); } return bytes; } diff --git a/src/compute_temp_chunk.h b/src/compute_temp_chunk.h index fc9b6d78fd..30e211b175 100644 --- a/src/compute_temp_chunk.h +++ b/src/compute_temp_chunk.h @@ -20,11 +20,11 @@ ComputeStyle(temp/chunk,ComputeTempChunk); #ifndef LMP_COMPUTE_TEMP_CHUNK_H #define LMP_COMPUTE_TEMP_CHUNK_H -#include "compute.h" +#include "compute_chunk.h" namespace LAMMPS_NS { -class ComputeTempChunk : public Compute { +class ComputeTempChunk : public ComputeChunk { public: ComputeTempChunk(class LAMMPS *, int, char **); ~ComputeTempChunk() override; @@ -38,20 +38,12 @@ class ComputeTempChunk : public Compute { void restore_bias(int, double *) override; void restore_bias_all() override; - void lock_enable() override; - void lock_disable() override; - int lock_length() override; - void lock(class Fix *, bigint, bigint) override; - void unlock(class Fix *) override; - double memory_usage() override; private: - int nchunk, maxchunk, comflag, biasflag; + int comflag, biasflag; int nvalues; int *which; - char *idchunk; - class ComputeChunkAtom *cchunk; double adof, cdof; char *id_bias; class Compute *tbias; // ptr to additional bias compute @@ -66,10 +58,8 @@ class ComputeTempChunk : public Compute { void temperature(int); void kecom(int); void internal(int); - void allocate(); + void allocate() override; }; - } // namespace LAMMPS_NS - #endif #endif diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp index 36aca5dd5f..522ba5a03e 100644 --- a/src/compute_torque_chunk.cpp +++ b/src/compute_torque_chunk.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -14,24 +13,21 @@ #include "compute_torque_chunk.h" -#include #include "atom.h" -#include "update.h" -#include "modify.h" #include "compute_chunk_atom.h" #include "domain.h" -#include "memory.h" #include "error.h" +#include "memory.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ ComputeTorqueChunk::ComputeTorqueChunk(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - idchunk(nullptr), massproc(nullptr), masstotal(nullptr), com(nullptr), comall(nullptr), torque(nullptr), torqueall(nullptr) + ComputeChunk(lmp, narg, arg), massproc(nullptr), masstotal(nullptr), com(nullptr), + comall(nullptr), torque(nullptr), torqueall(nullptr) { - if (narg != 4) error->all(FLERR,"Illegal compute torque/chunk command"); + if (narg != 4) error->all(FLERR, "Illegal compute torque/chunk command"); array_flag = 1; size_array_cols = 3; @@ -39,24 +35,14 @@ ComputeTorqueChunk::ComputeTorqueChunk(LAMMPS *lmp, int narg, char **arg) : size_array_rows_variable = 1; extarray = 0; - // ID of compute chunk/atom - - idchunk = utils::strdup(arg[3]); - ComputeTorqueChunk::init(); - - // chunk-based data - - nchunk = 1; - maxchunk = 0; - allocate(); + ComputeTorqueChunk::allocate(); } /* ---------------------------------------------------------------------- */ ComputeTorqueChunk::~ComputeTorqueChunk() { - delete [] idchunk; memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(com); @@ -67,38 +53,15 @@ ComputeTorqueChunk::~ComputeTorqueChunk() /* ---------------------------------------------------------------------- */ -void ComputeTorqueChunk::init() -{ - int icompute = modify->find_compute(idchunk); - if (icompute < 0) - error->all(FLERR,"Chunk/atom compute does not exist for " - "compute torque/chunk"); - cchunk = dynamic_cast(modify->compute[icompute]); - if (strcmp(cchunk->style,"chunk/atom") != 0) - error->all(FLERR,"Compute torque/chunk does not use chunk/atom compute"); -} - -/* ---------------------------------------------------------------------- */ - void ComputeTorqueChunk::compute_array() { - int i,index; - double dx,dy,dz,massone; + int i, index; + double dx, dy, dz, massone; double unwrap[3]; - invoked_array = update->ntimestep; - - // compute chunk/atom assigns atoms to chunk IDs - // extract ichunk index vector from compute - // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms - - nchunk = cchunk->setup_chunks(); - cchunk->compute_ichunk(); + ComputeChunk::compute_array(); int *ichunk = cchunk->ichunk; - if (nchunk > maxchunk) allocate(); - size_array_rows = nchunk; - // zero local per-chunk values for (i = 0; i < nchunk; i++) { @@ -119,19 +82,21 @@ void ComputeTorqueChunk::compute_array() for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - domain->unmap(x[i],image[i],unwrap); + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + domain->unmap(x[i], image[i], unwrap); massproc[index] += massone; com[index][0] += unwrap[0] * massone; com[index][1] += unwrap[1] * massone; com[index][2] += unwrap[2] * massone; } - MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(massproc, masstotal, nchunk, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&com[0][0], &comall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world); for (i = 0; i < nchunk; i++) { if (masstotal[i] > 0.0) { @@ -147,83 +112,26 @@ void ComputeTorqueChunk::compute_array() for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i], image[i], unwrap); dx = unwrap[0] - comall[index][0]; dy = unwrap[1] - comall[index][1]; dz = unwrap[2] - comall[index][2]; - torque[index][0] += dy*f[i][2] - dz*f[i][1]; - torque[index][1] += dz*f[i][0] - dx*f[i][2]; - torque[index][2] += dx*f[i][1] - dy*f[i][0]; + torque[index][0] += dy * f[i][2] - dz * f[i][1]; + torque[index][1] += dz * f[i][0] - dx * f[i][2]; + torque[index][2] += dx * f[i][1] - dy * f[i][0]; } - MPI_Allreduce(&torque[0][0],&torqueall[0][0],3*nchunk, - MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&torque[0][0], &torqueall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world); } - -/* ---------------------------------------------------------------------- - lock methods: called by fix ave/time - these methods ensure vector/array size is locked for Nfreq epoch - by passing lock info along to compute chunk/atom -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - increment lock counter -------------------------------------------------------------------------- */ - -void ComputeTorqueChunk::lock_enable() -{ - cchunk->lockcount++; -} - -/* ---------------------------------------------------------------------- - decrement lock counter in compute chunk/atom, it if still exists -------------------------------------------------------------------------- */ - -void ComputeTorqueChunk::lock_disable() -{ - int icompute = modify->find_compute(idchunk); - if (icompute >= 0) { - cchunk = dynamic_cast(modify->compute[icompute]); - cchunk->lockcount--; - } -} - -/* ---------------------------------------------------------------------- - calculate and return # of chunks = length of vector/array -------------------------------------------------------------------------- */ - -int ComputeTorqueChunk::lock_length() -{ - nchunk = cchunk->setup_chunks(); - return nchunk; -} - -/* ---------------------------------------------------------------------- - set the lock from startstep to stopstep -------------------------------------------------------------------------- */ - -void ComputeTorqueChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep) -{ - cchunk->lock(fixptr,startstep,stopstep); -} - -/* ---------------------------------------------------------------------- - unset the lock -------------------------------------------------------------------------- */ - -void ComputeTorqueChunk::unlock(Fix *fixptr) -{ - cchunk->unlock(fixptr); -} - /* ---------------------------------------------------------------------- free and reallocate per-chunk arrays ------------------------------------------------------------------------- */ void ComputeTorqueChunk::allocate() { + ComputeChunk::allocate(); memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(com); @@ -231,12 +139,12 @@ void ComputeTorqueChunk::allocate() memory->destroy(torque); memory->destroy(torqueall); maxchunk = nchunk; - memory->create(massproc,maxchunk,"torque/chunk:massproc"); - memory->create(masstotal,maxchunk,"torque/chunk:masstotal"); - memory->create(com,maxchunk,3,"torque/chunk:com"); - memory->create(comall,maxchunk,3,"torque/chunk:comall"); - memory->create(torque,maxchunk,3,"torque/chunk:torque"); - memory->create(torqueall,maxchunk,3,"torque/chunk:torqueall"); + memory->create(massproc, maxchunk, "torque/chunk:massproc"); + memory->create(masstotal, maxchunk, "torque/chunk:masstotal"); + memory->create(com, maxchunk, 3, "torque/chunk:com"); + memory->create(comall, maxchunk, 3, "torque/chunk:comall"); + memory->create(torque, maxchunk, 3, "torque/chunk:torque"); + memory->create(torqueall, maxchunk, 3, "torque/chunk:torqueall"); array = torqueall; } @@ -246,8 +154,8 @@ void ComputeTorqueChunk::allocate() double ComputeTorqueChunk::memory_usage() { - double bytes = (bigint) maxchunk * 2 * sizeof(double); - bytes += (double) maxchunk * 2*3 * sizeof(double); - bytes += (double) maxchunk * 2*3 * sizeof(double); + double bytes = (double) maxchunk * 2 * sizeof(double) + ComputeChunk::memory_usage(); + bytes += (double) maxchunk * 2 * 3 * sizeof(double); + bytes += (double) maxchunk * 2 * 3 * sizeof(double); return bytes; } diff --git a/src/compute_torque_chunk.h b/src/compute_torque_chunk.h index c810f7dc03..27752d6843 100644 --- a/src/compute_torque_chunk.h +++ b/src/compute_torque_chunk.h @@ -20,35 +20,24 @@ ComputeStyle(torque/chunk,ComputeTorqueChunk); #ifndef LMP_COMPUTE_TORQUE_CHUNK_H #define LMP_COMPUTE_TORQUE_CHUNK_H -#include "compute.h" +#include "compute_chunk.h" namespace LAMMPS_NS { -class ComputeTorqueChunk : public Compute { +class ComputeTorqueChunk : public ComputeChunk { public: ComputeTorqueChunk(class LAMMPS *, int, char **); ~ComputeTorqueChunk() override; - void init() override; void compute_array() override; - void lock_enable() override; - void lock_disable() override; - int lock_length() override; - void lock(class Fix *, bigint, bigint) override; - void unlock(class Fix *) override; - double memory_usage() override; private: - int nchunk, maxchunk; - char *idchunk; - class ComputeChunkAtom *cchunk; - double *massproc, *masstotal; double **com, **comall; double **torque, **torqueall; - void allocate(); + void allocate() override; }; } // namespace LAMMPS_NS diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp index acf1405092..813a28dff6 100644 --- a/src/compute_vacf.cpp +++ b/src/compute_vacf.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -15,20 +14,20 @@ #include "compute_vacf.h" #include "atom.h" -#include "update.h" +#include "error.h" +#include "fix_store_atom.h" #include "group.h" #include "modify.h" -#include "fix_store_atom.h" -#include "error.h" +#include "update.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), id_fix(nullptr) + Compute(lmp, narg, arg), id_fix(nullptr) { - if (narg < 3) error->all(FLERR,"Illegal compute vacf command"); + if (narg < 3) error->all(FLERR, "Illegal compute vacf command"); vector_flag = 1; size_vector = 4; @@ -40,12 +39,13 @@ ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) : id_fix = utils::strdup(id + std::string("_COMPUTE_STORE")); fix = dynamic_cast( - modify->add_fix(fmt::format("{} {} STORE/ATOM 3 0 0 1", id_fix, group->names[igroup]))); + modify->add_fix(fmt::format("{} {} STORE/ATOM 3 0 0 1", id_fix, group->names[igroup]))); // store current velocities in fix store array // skip if reset from restart file - if (fix->restart_reset) fix->restart_reset = 0; + if (fix->restart_reset) + fix->restart_reset = 0; else { double **voriginal = fix->astore; @@ -58,7 +58,8 @@ ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) : voriginal[i][0] = v[i][0]; voriginal[i][1] = v[i][1]; voriginal[i][2] = v[i][2]; - } else voriginal[i][0] = voriginal[i][1] = voriginal[i][2] = 0.0; + } else + voriginal[i][0] = voriginal[i][1] = voriginal[i][2] = 0.0; } // displacement vector @@ -74,8 +75,8 @@ ComputeVACF::~ComputeVACF() if (modify->nfix) modify->delete_fix(id_fix); - delete [] id_fix; - delete [] vector; + delete[] id_fix; + delete[] vector; } /* ---------------------------------------------------------------------- */ @@ -85,7 +86,7 @@ void ComputeVACF::init() // set fix which stores original atom velocities fix = dynamic_cast(modify->get_fix_by_id(id_fix)); - if (!fix) error->all(FLERR,"Could not find compute vacf fix ID {}", id_fix); + if (!fix) error->all(FLERR, "Could not find compute vacf fix ID {}", id_fix); // nvacf = # of atoms in group @@ -104,7 +105,7 @@ void ComputeVACF::compute_vector() int *mask = atom->mask; int nlocal = atom->nlocal; - double vxsq,vysq,vzsq; + double vxsq, vysq, vzsq; double vacf[4]; vacf[0] = vacf[1] = vacf[2] = vacf[3] = 0.0; @@ -119,7 +120,7 @@ void ComputeVACF::compute_vector() vacf[3] += vxsq + vysq + vzsq; } - MPI_Allreduce(vacf,vector,4,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(vacf, vector, 4, MPI_DOUBLE, MPI_SUM, world); if (nvacf) { vector[0] /= nvacf; vector[1] /= nvacf; @@ -140,4 +141,3 @@ void ComputeVACF::set_arrays(int i) voriginal[i][1] = v[i][1]; voriginal[i][2] = v[i][2]; } - diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp index c1d22bf5e6..07b504f2ae 100644 --- a/src/compute_vcm_chunk.cpp +++ b/src/compute_vcm_chunk.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -14,25 +13,22 @@ #include "compute_vcm_chunk.h" -#include #include "atom.h" -#include "update.h" -#include "modify.h" #include "compute_chunk_atom.h" -#include "memory.h" #include "error.h" +#include "memory.h" using namespace LAMMPS_NS; -enum{ONCE,NFREQ,EVERY}; +enum { ONCE, NFREQ, EVERY }; /* ---------------------------------------------------------------------- */ ComputeVCMChunk::ComputeVCMChunk(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - idchunk(nullptr), massproc(nullptr), masstotal(nullptr), vcm(nullptr), vcmall(nullptr) + ComputeChunk(lmp, narg, arg), massproc(nullptr), masstotal(nullptr), vcm(nullptr), + vcmall(nullptr) { - if (narg != 4) error->all(FLERR,"Illegal compute vcm/chunk command"); + if (narg != 4) error->all(FLERR, "Illegal compute vcm/chunk command"); array_flag = 1; size_array_cols = 3; @@ -40,26 +36,14 @@ ComputeVCMChunk::ComputeVCMChunk(LAMMPS *lmp, int narg, char **arg) : size_array_rows_variable = 1; extarray = 0; - // ID of compute chunk/atom - - idchunk = utils::strdup(arg[3]); - ComputeVCMChunk::init(); - - // chunk-based data - - nchunk = 1; - maxchunk = 0; - allocate(); - - firstflag = massneed = 1; + ComputeVCMChunk::allocate(); } /* ---------------------------------------------------------------------- */ ComputeVCMChunk::~ComputeVCMChunk() { - delete [] idchunk; memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(vcm); @@ -68,18 +52,6 @@ ComputeVCMChunk::~ComputeVCMChunk() /* ---------------------------------------------------------------------- */ -void ComputeVCMChunk::init() -{ - int icompute = modify->find_compute(idchunk); - if (icompute < 0) - error->all(FLERR,"Chunk/atom compute does not exist for compute vcm/chunk"); - cchunk = dynamic_cast(modify->compute[icompute]); - if (strcmp(cchunk->style,"chunk/atom") != 0) - error->all(FLERR,"Compute vcm/chunk does not use chunk/atom compute"); -} - -/* ---------------------------------------------------------------------- */ - void ComputeVCMChunk::setup() { // one-time calculation of per-chunk mass @@ -98,23 +70,12 @@ void ComputeVCMChunk::compute_array() int index; double massone; - invoked_array = update->ntimestep; - - // compute chunk/atom assigns atoms to chunk IDs - // extract ichunk index vector from compute - // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms - - nchunk = cchunk->setup_chunks(); - cchunk->compute_ichunk(); + ComputeChunk::compute_array(); int *ichunk = cchunk->ichunk; - if (nchunk > maxchunk) allocate(); - size_array_rows = nchunk; - // zero local per-chunk values - for (int i = 0; i < nchunk; i++) - vcm[i][0] = vcm[i][1] = vcm[i][2] = 0.0; + for (int i = 0; i < nchunk; i++) vcm[i][0] = vcm[i][1] = vcm[i][2] = 0.0; if (massneed) for (int i = 0; i < nchunk; i++) massproc[i] = 0.0; @@ -129,100 +90,47 @@ void ComputeVCMChunk::compute_array() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - index = ichunk[i]-1; + index = ichunk[i] - 1; if (index < 0) continue; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; vcm[index][0] += v[i][0] * massone; vcm[index][1] += v[i][1] * massone; vcm[index][2] += v[i][2] * massone; if (massneed) massproc[index] += massone; } - MPI_Allreduce(&vcm[0][0],&vcmall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); - if (massneed) - MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&vcm[0][0], &vcmall[0][0], 3 * nchunk, MPI_DOUBLE, MPI_SUM, world); + if (massneed) MPI_Allreduce(massproc, masstotal, nchunk, MPI_DOUBLE, MPI_SUM, world); for (int i = 0; i < nchunk; i++) { if (masstotal[i] > 0.0) { vcmall[i][0] /= masstotal[i]; vcmall[i][1] /= masstotal[i]; vcmall[i][2] /= masstotal[i]; - } else vcmall[i][0] = vcmall[i][1] = vcmall[i][2] = 0.0; + } else + vcmall[i][0] = vcmall[i][1] = vcmall[i][2] = 0.0; } } -/* ---------------------------------------------------------------------- - lock methods: called by fix ave/time - these methods ensure vector/array size is locked for Nfreq epoch - by passing lock info along to compute chunk/atom -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - increment lock counter -------------------------------------------------------------------------- */ - -void ComputeVCMChunk::lock_enable() -{ - cchunk->lockcount++; -} - -/* ---------------------------------------------------------------------- - decrement lock counter in compute chunk/atom, it if still exists -------------------------------------------------------------------------- */ - -void ComputeVCMChunk::lock_disable() -{ - int icompute = modify->find_compute(idchunk); - if (icompute >= 0) { - cchunk = dynamic_cast(modify->compute[icompute]); - cchunk->lockcount--; - } -} - -/* ---------------------------------------------------------------------- - calculate and return # of chunks = length of vector/array -------------------------------------------------------------------------- */ - -int ComputeVCMChunk::lock_length() -{ - nchunk = cchunk->setup_chunks(); - return nchunk; -} - -/* ---------------------------------------------------------------------- - set the lock from startstep to stopstep -------------------------------------------------------------------------- */ - -void ComputeVCMChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep) -{ - cchunk->lock(fixptr,startstep,stopstep); -} - -/* ---------------------------------------------------------------------- - unset the lock -------------------------------------------------------------------------- */ - -void ComputeVCMChunk::unlock(Fix *fixptr) -{ - cchunk->unlock(fixptr); -} - /* ---------------------------------------------------------------------- free and reallocate per-chunk arrays ------------------------------------------------------------------------- */ void ComputeVCMChunk::allocate() { + ComputeChunk::allocate(); memory->destroy(massproc); memory->destroy(masstotal); memory->destroy(vcm); memory->destroy(vcmall); maxchunk = nchunk; - memory->create(massproc,maxchunk,"vcm/chunk:massproc"); - memory->create(masstotal,maxchunk,"vcm/chunk:masstotal"); - memory->create(vcm,maxchunk,3,"vcm/chunk:vcm"); - memory->create(vcmall,maxchunk,3,"vcm/chunk:vcmall"); + memory->create(massproc, maxchunk, "vcm/chunk:massproc"); + memory->create(masstotal, maxchunk, "vcm/chunk:masstotal"); + memory->create(vcm, maxchunk, 3, "vcm/chunk:vcm"); + memory->create(vcmall, maxchunk, 3, "vcm/chunk:vcmall"); array = vcmall; } @@ -232,7 +140,7 @@ void ComputeVCMChunk::allocate() double ComputeVCMChunk::memory_usage() { - double bytes = (bigint) maxchunk * 2 * sizeof(double); - bytes += (double) maxchunk * 2*3 * sizeof(double); + double bytes = (double) maxchunk * 2 * sizeof(double) + ComputeChunk::memory_usage(); + bytes += (double) maxchunk * 2 * 3 * sizeof(double); return bytes; } diff --git a/src/compute_vcm_chunk.h b/src/compute_vcm_chunk.h index 418ae63c3a..af94a235d9 100644 --- a/src/compute_vcm_chunk.h +++ b/src/compute_vcm_chunk.h @@ -20,39 +20,26 @@ ComputeStyle(vcm/chunk,ComputeVCMChunk); #ifndef LMP_COMPUTE_VCM_CHUNK_H #define LMP_COMPUTE_VCM_CHUNK_H -#include "compute.h" +#include "compute_chunk.h" namespace LAMMPS_NS { -class ComputeVCMChunk : public Compute { +class ComputeVCMChunk : public ComputeChunk { public: ComputeVCMChunk(class LAMMPS *, int, char **); ~ComputeVCMChunk() override; - void init() override; + void setup() override; void compute_array() override; - void lock_enable() override; - void lock_disable() override; - int lock_length() override; - void lock(class Fix *, bigint, bigint) override; - void unlock(class Fix *) override; - double memory_usage() override; private: - int nchunk, maxchunk; - int firstflag, massneed; - char *idchunk; - class ComputeChunkAtom *cchunk; - double *massproc, *masstotal; double **vcm, **vcmall; - void allocate(); + void allocate() override; }; - } // namespace LAMMPS_NS - #endif #endif diff --git a/src/dihedral_zero.cpp b/src/dihedral_zero.cpp index d6d8349b0e..a4f7524e02 100644 --- a/src/dihedral_zero.cpp +++ b/src/dihedral_zero.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -37,28 +36,27 @@ DihedralZero::DihedralZero(LAMMPS *lmp) : Dihedral(lmp), coeffflag(1) DihedralZero::~DihedralZero() { - if (allocated && !copymode) { - memory->destroy(setflag); - } + if (allocated && !copymode) memory->destroy(setflag); } /* ---------------------------------------------------------------------- */ void DihedralZero::compute(int eflag, int vflag) { - ev_init(eflag,vflag); + ev_init(eflag, vflag); } /* ---------------------------------------------------------------------- */ void DihedralZero::settings(int narg, char **arg) { - if ((narg != 0) && (narg != 1)) - error->all(FLERR,"Illegal dihedral_style command"); + if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal dihedral_style command"); if (narg == 1) { - if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0; - else error->all(FLERR,"Illegal dihedral_style command"); + if (strcmp("nocoeff", arg[0]) == 0) + coeffflag = 0; + else + error->all(FLERR, "Illegal dihedral_style command"); } } @@ -69,7 +67,7 @@ void DihedralZero::allocate() allocated = 1; int n = atom->ndihedraltypes; - memory->create(setflag,n+1,"dihedral:setflag"); + memory->create(setflag, n + 1, "dihedral:setflag"); for (int i = 1; i <= n; i++) setflag[i] = 0; } @@ -80,12 +78,12 @@ void DihedralZero::allocate() void DihedralZero::coeff(int narg, char **arg) { if ((narg < 1) || (coeffflag && narg > 1)) - error->all(FLERR,"Incorrect args for dihedral coefficients"); + error->all(FLERR, "Incorrect args for dihedral coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->ndihedraltypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->ndihedraltypes, ilo, ihi, error); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -93,7 +91,7 @@ void DihedralZero::coeff(int narg, char **arg) count++; } - if (count == 0) error->all(FLERR,"Incorrect args for dihedral coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for dihedral coefficients"); } /* ---------------------------------------------------------------------- @@ -116,7 +114,7 @@ void DihedralZero::read_restart(FILE * /*fp*/) proc 0 writes to data file ------------------------------------------------------------------------- */ -void DihedralZero::write_data(FILE *fp) { - for (int i = 1; i <= atom->ndihedraltypes; i++) - fprintf(fp,"%d\n",i); +void DihedralZero::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ndihedraltypes; i++) fprintf(fp, "%d\n", i); } diff --git a/src/domain.cpp b/src/domain.cpp index dcad723b9f..3627af26cf 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -974,10 +974,6 @@ void Domain::subbox_too_small_check(double thresh) changed "if" to "while" to enable distance to far-away ghost atom returned by atom->map() to be wrapped back into box could be problem for looking up atom IDs when cutoff > boxsize - this should not be used if atom has moved infinitely far outside box - b/c while could iterate forever - e.g. fix shake prediction of new position with highly overlapped atoms - uses minimum_image_once() instead ------------------------------------------------------------------------- */ static constexpr double MAXIMGCOUNT = 16; @@ -1050,70 +1046,6 @@ void Domain::minimum_image(double &dx, double &dy, double &dz) const } } -/* ---------------------------------------------------------------------- - minimum image convention in periodic dimensions - use 1/2 of box size as test - for triclinic, also add/subtract tilt factors in other dims as needed - only shift by one box length in each direction - this should not be used if multiple box shifts are required -------------------------------------------------------------------------- */ - -void Domain::minimum_image_once(double *delta) const -{ - if (triclinic == 0) { - if (xperiodic) { - if (fabs(delta[0]) > xprd_half) { - if (delta[0] < 0.0) delta[0] += xprd; - else delta[0] -= xprd; - } - } - if (yperiodic) { - if (fabs(delta[1]) > yprd_half) { - if (delta[1] < 0.0) delta[1] += yprd; - else delta[1] -= yprd; - } - } - if (zperiodic) { - if (fabs(delta[2]) > zprd_half) { - if (delta[2] < 0.0) delta[2] += zprd; - else delta[2] -= zprd; - } - } - - } else { - if (zperiodic) { - if (fabs(delta[2]) > zprd_half) { - if (delta[2] < 0.0) { - delta[2] += zprd; - delta[1] += yz; - delta[0] += xz; - } else { - delta[2] -= zprd; - delta[1] -= yz; - delta[0] -= xz; - } - } - } - if (yperiodic) { - if (fabs(delta[1]) > yprd_half) { - if (delta[1] < 0.0) { - delta[1] += yprd; - delta[0] += xy; - } else { - delta[1] -= yprd; - delta[0] -= xy; - } - } - } - if (xperiodic) { - if (fabs(delta[0]) > xprd_half) { - if (delta[0] < 0.0) delta[0] += xprd; - else delta[0] -= xprd; - } - } - } -} - /* ---------------------------------------------------------------------- return local index of atom J or any of its images that is closest to atom I if J is not a valid index like -1, just return it diff --git a/src/domain.h b/src/domain.h index 738dc8a2a3..ab054f1b50 100644 --- a/src/domain.h +++ b/src/domain.h @@ -119,7 +119,6 @@ class Domain : protected Pointers { void subbox_too_small_check(double); void minimum_image(double &, double &, double &) const; void minimum_image(double *delta) const { minimum_image(delta[0], delta[1], delta[2]); } - void minimum_image_once(double *) const; int closest_image(int, int); int closest_image(const double *const, int); void closest_image(const double *const, const double *const, double *const); diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 415bc4c7f0..517956caf1 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -556,21 +556,15 @@ int DumpCustom::count() } // invoke Computes for per-atom quantities - // only if within a run or minimize - // else require that computes are current - // this prevents a compute from being invoked by the WriteDump class + // cannot invoke before first run, otherwise invoke if necessary if (ncompute) { - if (update->whichflag == 0) { - for (i = 0; i < ncompute; i++) - if (compute[i]->invoked_peratom != update->ntimestep) - error->all(FLERR,"Compute used in dump between runs is not current"); - } else { - for (i = 0; i < ncompute; i++) { - if (!(compute[i]->invoked_flag & Compute::INVOKED_PERATOM)) { - compute[i]->compute_peratom(); - compute[i]->invoked_flag |= Compute::INVOKED_PERATOM; - } + if (update->first_update == 0) + error->all(FLERR,"Dump compute cannot be invoked before first run"); + for (i = 0; i < ncompute; i++) { + if (!(compute[i]->invoked_flag & Compute::INVOKED_PERATOM)) { + compute[i]->compute_peratom(); + compute[i]->invoked_flag |= Compute::INVOKED_PERATOM; } } } diff --git a/src/dump_grid.cpp b/src/dump_grid.cpp index 2ca4f6c5d4..056cac1095 100644 --- a/src/dump_grid.cpp +++ b/src/dump_grid.cpp @@ -522,21 +522,15 @@ int DumpGrid::count() } // invoke Computes for per-grid quantities - // only if within a run or minimize - // else require that computes are current - // this prevents a compute from being invoked by the WriteDump class + // cannot invoke before first run, otherwise invoke if necessary if (ncompute) { - if (update->whichflag == 0) { - for (i = 0; i < ncompute; i++) - if (compute[i]->invoked_pergrid != update->ntimestep) - error->all(FLERR,"Compute {} used in dump between runs is not current", compute[i]->id); - } else { - for (i = 0; i < ncompute; i++) { - if (!(compute[i]->invoked_flag & Compute::INVOKED_PERGRID)) { - compute[i]->compute_pergrid(); - compute[i]->invoked_flag |= Compute::INVOKED_PERGRID; - } + if (update->first_update == 0) + error->all(FLERR,"Dump compute cannot be invoked before first run"); + for (i = 0; i < ncompute; i++) { + if (!(compute[i]->invoked_flag & Compute::INVOKED_PERGRID)) { + compute[i]->compute_pergrid(); + compute[i]->invoked_flag |= Compute::INVOKED_PERGRID; } } } diff --git a/src/dump_image.cpp b/src/dump_image.cpp index aea052046e..ff1c540d3f 100644 --- a/src/dump_image.cpp +++ b/src/dump_image.cpp @@ -664,20 +664,14 @@ void DumpImage::write() } // invoke Compute for per-grid quantities - // only if within a run or minimize - // else require the compute is current - // this prevents the compute from being invoked by the WriteDump class + // cannot invoke before first run, otherwise invoke if necessary if (grid_compute) { - if (update->whichflag == 0) { - if (grid_compute->invoked_pergrid != update->ntimestep) - error->all(FLERR,"Grid compute {} used in dump image between runs is not current", - grid_compute->id); - } else { - if (!(grid_compute->invoked_flag & Compute::INVOKED_PERGRID)) { - grid_compute->compute_pergrid(); - grid_compute->invoked_flag |= Compute::INVOKED_PERGRID; - } + if (update->first_update == 0) + error->all(FLERR,"Grid compute used in dump image cannot be invoked before first run"); + if (!(grid_compute->invoked_flag & Compute::INVOKED_PERGRID)) { + grid_compute->compute_pergrid(); + grid_compute->invoked_flag |= Compute::INVOKED_PERGRID; } } diff --git a/src/dump_local.cpp b/src/dump_local.cpp index 9c18b7f94f..097589ea41 100644 --- a/src/dump_local.cpp +++ b/src/dump_local.cpp @@ -325,21 +325,15 @@ int DumpLocal::count() int i; // invoke Computes for local quantities - // only if within a run or minimize - // else require that computes are current - // this prevents a compute from being invoked by the WriteDump class + // cannot invoke before first run, otherwise invoke if necessary if (ncompute) { - if (update->whichflag == 0) { - for (i = 0; i < ncompute; i++) - if (compute[i]->invoked_local != update->ntimestep) - error->all(FLERR,"Compute used in dump between runs is not current"); - } else { - for (i = 0; i < ncompute; i++) { - if (!(compute[i]->invoked_flag & Compute::INVOKED_LOCAL)) { - compute[i]->compute_local(); - compute[i]->invoked_flag |= Compute::INVOKED_LOCAL; - } + if (update->first_update == 0) + error->all(FLERR,"Dump compute cannot be invoked before first run"); + for (i = 0; i < ncompute; i++) { + if (!(compute[i]->invoked_flag & Compute::INVOKED_LOCAL)) { + compute[i]->compute_local(); + compute[i]->invoked_flag |= Compute::INVOKED_LOCAL; } } } diff --git a/src/dump_movie.cpp b/src/dump_movie.cpp index e442823113..eff4455ef2 100644 --- a/src/dump_movie.cpp +++ b/src/dump_movie.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -27,11 +26,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -DumpMovie::DumpMovie(LAMMPS *lmp, int narg, char **arg) : - DumpImage(lmp, narg, arg) +DumpMovie::DumpMovie(LAMMPS *lmp, int narg, char **arg) : DumpImage(lmp, narg, arg) { - if (multiproc || compressed || multifile) - error->all(FLERR,"Invalid dump movie filename"); + if (multiproc || compressed || multifile) error->all(FLERR, "Invalid dump movie filename"); filetype = PPM; bitrate = 2000; @@ -55,15 +52,15 @@ void DumpMovie::openfile() #ifdef LAMMPS_FFMPEG auto moviecmd = fmt::format("ffmpeg -v error -y -r {:.2f} -f image2pipe -c:v ppm -i - " - "-r 24.0 -b:v {}k {}", framerate, bitrate, filename); - fp = platform::popen(moviecmd,"w"); + "-r 24.0 -b:v {}k {}", + framerate, bitrate, filename); + fp = platform::popen(moviecmd, "w"); #else fp = nullptr; - error->one(FLERR,"Support for writing movies not included"); + error->one(FLERR, "Support for writing movies not included"); #endif - if (fp == nullptr) - error->one(FLERR,"Failed to open FFmpeg pipeline to file {}",filename); + if (fp == nullptr) error->one(FLERR, "Failed to open FFmpeg pipeline to file {}", filename); } } /* ---------------------------------------------------------------------- */ @@ -81,21 +78,21 @@ void DumpMovie::init_style() int DumpMovie::modify_param(int narg, char **arg) { - int n = DumpImage::modify_param(narg,arg); + int n = DumpImage::modify_param(narg, arg); if (n) return n; - if (strcmp(arg[0],"bitrate") == 0) { - if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); - bitrate = utils::inumeric(FLERR,arg[1],false,lmp); - if (bitrate <= 0.0) error->all(FLERR,"Illegal dump_modify command"); + if (strcmp(arg[0], "bitrate") == 0) { + if (narg < 2) error->all(FLERR, "Illegal dump_modify command"); + bitrate = utils::inumeric(FLERR, arg[1], false, lmp); + if (bitrate <= 0.0) error->all(FLERR, "Illegal dump_modify command"); return 2; } - if (strcmp(arg[0],"framerate") == 0) { - if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); - framerate = utils::numeric(FLERR,arg[1],false,lmp); + if (strcmp(arg[0], "framerate") == 0) { + if (narg < 2) error->all(FLERR, "Illegal dump_modify command"); + framerate = utils::numeric(FLERR, arg[1], false, lmp); if ((framerate <= 0.1) || (framerate > 24.0)) - error->all(FLERR,"Illegal dump_modify framerate command"); + error->all(FLERR, "Illegal dump_modify framerate command"); return 2; } diff --git a/src/fix.cpp b/src/fix.cpp index 9b50d872ea..82389ba433 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -102,15 +102,15 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) : vflag_atom = cvflag_atom = 0; centroidstressflag = CENTROID_SAME; - // KOKKOS per-fix data masks + // KOKKOS package execution_space = Host; datamask_read = ALL_MASK; datamask_modify = ALL_MASK; - kokkosable = 0; - forward_comm_device = 0; - copymode = 0; + kokkosable = copymode = 0; + forward_comm_device = exchange_comm_device = sort_device = 0; + fuse_integrate_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -145,13 +145,13 @@ void Fix::modify_params(int narg, char **arg) if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command"); thermo_energy = utils::logical(FLERR,arg[iarg+1],false,lmp); if (thermo_energy && !energy_global_flag && !energy_peratom_flag) - error->all(FLERR,"Illegal fix_modify command"); + error->all(FLERR,"Fix {} {} does not support fix_modify energy command", id, style); iarg += 2; } else if (strcmp(arg[iarg],"virial") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command"); thermo_virial = utils::logical(FLERR,arg[iarg+1],false,lmp); if (thermo_virial && !virial_global_flag && !virial_peratom_flag) - error->all(FLERR,"Illegal fix_modify command"); + error->all(FLERR,"Fix {} {} does not support fix_modify virial command", id, style); iarg += 2; } else if (strcmp(arg[iarg],"respa") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command"); diff --git a/src/fix.h b/src/fix.h index ea82c1677b..30373ab6f2 100644 --- a/src/fix.h +++ b/src/fix.h @@ -127,10 +127,13 @@ class Fix : protected Pointers { int restart_reset; // 1 if restart just re-initialized fix - // KOKKOS host/device flag and data masks + // KOKKOS flags and variables int kokkosable; // 1 if Kokkos fix int forward_comm_device; // 1 if forward comm on Device + int exchange_comm_device; // 1 if exchange comm on Device + int fuse_integrate_flag; // 1 if can fuse initial integrate with final integrate + int sort_device; // 1 if sort on Device ExecutionSpace execution_space; unsigned int datamask_read, datamask_modify; @@ -159,6 +162,7 @@ class Fix : protected Pointers { virtual void pre_reverse(int, int) {} virtual void post_force(int) {} virtual void final_integrate() {} + virtual void fused_integrate(int) {} virtual void end_of_step() {} virtual void post_run() {} virtual void write_restart(FILE *) {} diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 8dd97250a3..0b4ec9a638 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -48,9 +48,9 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), nadapt(0), anypair(0), anybond(0), anyangle(0), id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr) { - if (narg < 5) error->all(FLERR,"Illegal fix adapt command"); + if (narg < 5) utils::missing_cmd_args(FLERR,"fix adapt", error); nevery = utils::inumeric(FLERR,arg[3],false,lmp); - if (nevery < 0) error->all(FLERR,"Illegal fix adapt command"); + if (nevery < 0) error->all(FLERR,"Illegal fix adapt every value {}", nevery); dynamic_group_allow = 1; create_attribute = 1; @@ -62,29 +62,29 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : int iarg = 4; while (iarg < narg) { if (strcmp(arg[iarg],"pair") == 0) { - if (iarg+6 > narg) error->all(FLERR,"Illegal fix adapt command"); + if (iarg+6 > narg) utils::missing_cmd_args(FLERR,"fix adapt pair", error); nadapt++; iarg += 6; } else if (strcmp(arg[iarg],"kspace") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"fix adapt kspace", error); nadapt++; iarg += 2; } else if (strcmp(arg[iarg],"atom") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal fix adapt command"); + if (iarg+3 > narg) utils::missing_cmd_args(FLERR,"fix adapt atom", error); nadapt++; iarg += 3; } else if (strcmp(arg[iarg],"bond") == 0) { - if (iarg+5 > narg) error->all(FLERR,"Illegal fix adapt command"); + if (iarg+5 > narg) utils::missing_cmd_args(FLERR,"fix adapt bond", error); nadapt++; iarg += 5; } else if (strcmp(arg[iarg],"angle") == 0) { - if (iarg+5 > narg) error->all(FLERR,"Illegal fix adapt command"); + if (iarg+5 > narg) utils::missing_cmd_args(FLERR,"fix adapt angle", error); nadapt++; iarg += 5; } else break; } - if (nadapt == 0) error->all(FLERR,"Illegal fix adapt command"); + if (nadapt == 0) error->all(FLERR,"Nothing to adapt in fix adapt command"); adapt = new Adapt[nadapt]; // parse keywords @@ -96,7 +96,6 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : iarg = 4; while (iarg < narg) { if (strcmp(arg[iarg],"pair") == 0) { - if (iarg+6 > narg) error->all(FLERR,"Illegal fix adapt command"); adapt[nadapt].which = PAIR; adapt[nadapt].pair = nullptr; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); @@ -107,12 +106,11 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].jlo,adapt[nadapt].jhi,error); if (utils::strmatch(arg[iarg+5],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+5]+2); - } else error->all(FLERR,"Illegal fix adapt command"); + } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+6, arg[iarg+5]); nadapt++; iarg += 6; } else if (strcmp(arg[iarg],"bond") == 0) { - if (iarg+5 > narg) error->all(FLERR, "Illegal fix adapt command"); adapt[nadapt].which = BOND; adapt[nadapt].bond = nullptr; adapt[nadapt].bstyle = utils::strdup(arg[iarg+1]); @@ -121,12 +119,11 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].ilo,adapt[nadapt].ihi,error); if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); - } else error->all(FLERR,"Illegal fix adapt command"); + } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); nadapt++; iarg += 5; } else if (strcmp(arg[iarg],"angle") == 0) { - if (iarg+5 > narg) error->all(FLERR, "Illegal fix adapt command"); adapt[nadapt].which = ANGLE; adapt[nadapt].angle = nullptr; adapt[nadapt].astyle = utils::strdup(arg[iarg+1]); @@ -135,21 +132,19 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].ilo,adapt[nadapt].ihi,error); if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); - } else error->all(FLERR,"Illegal fix adapt command"); + } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); nadapt++; iarg += 5; } else if (strcmp(arg[iarg],"kspace") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt command"); adapt[nadapt].which = KSPACE; if (utils::strmatch(arg[iarg+1],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+1]+2); - } else error->all(FLERR,"Illegal fix adapt command"); + } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+2, arg[iarg+1]); nadapt++; iarg += 2; } else if (strcmp(arg[iarg],"atom") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal fix adapt command"); adapt[nadapt].which = ATOM; if (strcmp(arg[iarg+1],"diameter") == 0 || strcmp(arg[iarg+1],"diameter/disc") == 0) { @@ -160,10 +155,10 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg+1],"charge") == 0) { adapt[nadapt].atomparam = CHARGE; chgflag = 1; - } else error->all(FLERR,"Illegal fix adapt command"); + } else error->all(FLERR,"Unsupported per-atom property {} for fix adapt", arg[iarg+1]); if (utils::strmatch(arg[iarg+2],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+2]+2); - } else error->all(FLERR,"Illegal fix adapt command"); + } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+3, arg[iarg+2]); nadapt++; iarg += 3; } else break; @@ -177,18 +172,18 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : while (iarg < narg) { if (strcmp(arg[iarg],"reset") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"fix adapt reset", error); resetflag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"scale") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"fix adapt scale", error); scaleflag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"mass") == 0) { - if (iarg+2 > narg)error->all(FLERR,"Illegal fix adapt command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"fix adapt mass", error); massflag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; - } else error->all(FLERR,"Illegal fix adapt command"); + } else error->all(FLERR,"Unknown fix adapt keyword {}", arg[iarg]); } // if scaleflag set with diameter or charge adaptation, @@ -202,22 +197,19 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : int n = atom->ntypes; for (int m = 0; m < nadapt; m++) - if (adapt[m].which == PAIR) - memory->create(adapt[m].array_orig,n+1,n+1,"adapt:array_orig"); + if (adapt[m].which == PAIR) memory->create(adapt[m].array_orig,n+1,n+1,"adapt:array_orig"); // allocate bond style arrays: n = atom->nbondtypes; for (int m = 0; m < nadapt; ++m) - if (adapt[m].which == BOND) - memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig"); + if (adapt[m].which == BOND) memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig"); // allocate angle style arrays: n = atom->nbondtypes; for (int m = 0; m < nadapt; ++m) - if (adapt[m].which == ANGLE) - memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig"); + if (adapt[m].which == ANGLE) memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig"); } /* ---------------------------------------------------------------------- */ @@ -324,7 +316,7 @@ void FixAdapt::init() if (group->dynamic[igroup]) for (i = 0; i < nadapt; i++) if (adapt[i].which == ATOM) - error->all(FLERR,"Cannot use dynamic group with fix adapt atom"); + error->all(FLERR,"Cannot use dynamic group {} with fix adapt atom", group->names[igroup]); // setup and error checks @@ -337,9 +329,9 @@ void FixAdapt::init() ad->ivar = input->variable->find(ad->var); if (ad->ivar < 0) - error->all(FLERR,"Variable name for fix adapt does not exist"); + error->all(FLERR,"Variable name {} for fix adapt does not exist", ad->var); if (!input->variable->equalstyle(ad->ivar)) - error->all(FLERR,"Variable for fix adapt is invalid style"); + error->all(FLERR,"Variable {} for fix adapt is invalid style", ad->var); if (ad->which == PAIR) { anypair = 1; @@ -368,13 +360,13 @@ void FixAdapt::init() void *ptr = ad->pair->extract(ad->pparam,ad->pdim); if (ptr == nullptr) - error->all(FLERR,"Fix adapt pair style param not supported"); + error->all(FLERR,"Fix adapt pair style {} param {} not supported", ad->pstyle, ad->pparam); // for pair styles only parameters that are 2-d arrays in atom types or // scalars are supported if (ad->pdim != 2 && ad->pdim != 0) - error->all(FLERR,"Fix adapt pair style param is not compatible"); + error->all(FLERR,"Pair style parameter {} is not compatible with fix adapt", ad->pparam); if (ad->pdim == 2) ad->array = (double **) ptr; if (ad->pdim == 0) ad->scalar = (double *) ptr; @@ -402,12 +394,12 @@ void FixAdapt::init() if (ad->bond == nullptr) ad->bond = force->bond_match(bstyle); if (ad->bond == nullptr ) - error->all(FLERR,"Fix adapt bond style does not exist"); + error->all(FLERR,"Fix adapt bond style {} does not exist", bstyle); void *ptr = ad->bond->extract(ad->bparam,ad->bdim); if (ptr == nullptr) - error->all(FLERR,"Fix adapt bond style param not supported"); + error->all(FLERR,"Fix adapt bond style parameter {} not supported", ad->bparam); // for bond styles, use a vector @@ -428,12 +420,12 @@ void FixAdapt::init() if (ad->angle == nullptr) ad->angle = force->angle_match(astyle); if (ad->angle == nullptr ) - error->all(FLERR,"Fix adapt angle style does not exist"); + error->all(FLERR,"Fix adapt angle style {} does not exist", astyle); void *ptr = ad->angle->extract(ad->aparam,ad->adim); if (ptr == nullptr) - error->all(FLERR,"Fix adapt angle style param not supported"); + error->all(FLERR,"Fix adapt angle style parameter {} not supported", ad->aparam); // for angle styles, use a vector @@ -446,7 +438,7 @@ void FixAdapt::init() } else if (ad->which == KSPACE) { if (force->kspace == nullptr) - error->all(FLERR,"Fix adapt kspace style does not exist"); + error->all(FLERR,"Fix adapt expected a kspace style but none was defined"); kspace_scale = (double *) force->kspace->extract("scale"); } else if (ad->which == ATOM) { diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp index 5c60fbab2d..4920d57f4a 100644 --- a/src/fix_addforce.cpp +++ b/src/fix_addforce.cpp @@ -103,6 +103,11 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) : maxatom = 1; memory->create(sforce, maxatom, 4, "addforce:sforce"); + + // KOKKOS package + + datamask_read = X_MASK | F_MASK | MASK_MASK | IMAGE_MASK; + datamask_modify = F_MASK; } /* ---------------------------------------------------------------------- */ @@ -121,8 +126,6 @@ FixAddForce::~FixAddForce() int FixAddForce::setmask() { - datamask_read = datamask_modify = 0; - int mask = 0; mask |= POST_FORCE; mask |= POST_FORCE_RESPA; @@ -238,9 +241,6 @@ void FixAddForce::post_force(int vflag) v_init(vflag); - if (lmp->kokkos) - atom->sync_modify(Host, (unsigned int) (F_MASK | MASK_MASK), (unsigned int) F_MASK); - // update region if necessary if (region) region->prematch(); diff --git a/src/fix_external.cpp b/src/fix_external.cpp index c9d019d963..349558fe86 100644 --- a/src/fix_external.cpp +++ b/src/fix_external.cpp @@ -65,6 +65,7 @@ FixExternal::FixExternal(LAMMPS *lmp, int narg, char **arg) : atom->add_callback(Atom::GROW); user_energy = 0.0; + memset(user_virial, 0, sizeof(user_virial)); // optional vector of values provided by caller // vector_flag and size_vector are setup via set_vector_length() @@ -321,6 +322,7 @@ double FixExternal::memory_usage() void FixExternal::grow_arrays(int nmax) { memory->grow(fexternal,nmax,3,"external:fexternal"); + memset(&fexternal[0][0], 0, sizeof(double)*3*nmax); } /* ---------------------------------------------------------------------- diff --git a/src/fix_lineforce.cpp b/src/fix_lineforce.cpp index c0a6fb5a42..2ecd3cf04e 100644 --- a/src/fix_lineforce.cpp +++ b/src/fix_lineforce.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -26,18 +25,17 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixLineForce::FixLineForce(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) +FixLineForce::FixLineForce(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { dynamic_group_allow = 1; - if (narg != 6) error->all(FLERR,"Illegal fix lineforce command"); - xdir = utils::numeric(FLERR,arg[3],false,lmp); - ydir = utils::numeric(FLERR,arg[4],false,lmp); - zdir = utils::numeric(FLERR,arg[5],false,lmp); + if (narg != 6) error->all(FLERR, "Illegal fix lineforce command"); + xdir = utils::numeric(FLERR, arg[3], false, lmp); + ydir = utils::numeric(FLERR, arg[4], false, lmp); + zdir = utils::numeric(FLERR, arg[5], false, lmp); - double len = sqrt(xdir*xdir + ydir*ydir + zdir*zdir); - if (len == 0.0) error->all(FLERR,"Illegal fix lineforce command"); + double len = sqrt(xdir * xdir + ydir * ydir + zdir * zdir); + if (len == 0.0) error->all(FLERR, "Illegal fix lineforce command"); xdir /= len; ydir /= len; @@ -59,13 +57,13 @@ int FixLineForce::setmask() void FixLineForce::setup(int vflag) { - if (utils::strmatch(update->integrate_style,"^verlet")) + if (utils::strmatch(update->integrate_style, "^verlet")) post_force(vflag); else { int nlevels_respa = (dynamic_cast(update->integrate))->nlevels; for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) { (dynamic_cast(update->integrate))->copy_flevel_f(ilevel); - post_force_respa(vflag,ilevel,0); + post_force_respa(vflag, ilevel, 0); (dynamic_cast(update->integrate))->copy_f_flevel(ilevel); } } @@ -89,7 +87,7 @@ void FixLineForce::post_force(int /*vflag*/) double dot; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - dot = f[i][0]*xdir + f[i][1]*ydir + f[i][2]*zdir; + dot = f[i][0] * xdir + f[i][1] * ydir + f[i][2] * zdir; f[i][0] = dot * xdir; f[i][1] = dot * ydir; f[i][2] = dot * zdir; diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp index f22ce8f6b4..cdf8fb0527 100644 --- a/src/fix_neigh_history.cpp +++ b/src/fix_neigh_history.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -14,32 +13,29 @@ #include "fix_neigh_history.h" -#include "my_page.h" #include "atom.h" #include "comm.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "modify.h" -#include "force.h" -#include "pair.h" -#include "memory.h" #include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "my_page.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" #include using namespace LAMMPS_NS; using namespace FixConst; -enum{DEFAULT,NPARTNER,PERPARTNER}; // also set in fix neigh/history/omp - /* ---------------------------------------------------------------------- */ FixNeighHistory::FixNeighHistory(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), - pair(nullptr), npartner(nullptr), partner(nullptr), valuepartner(nullptr), - ipage_atom(nullptr), dpage_atom(nullptr), ipage_neigh(nullptr), dpage_neigh(nullptr) + Fix(lmp, narg, arg), pair(nullptr), npartner(nullptr), partner(nullptr), valuepartner(nullptr), + ipage_atom(nullptr), dpage_atom(nullptr), ipage_neigh(nullptr), dpage_neigh(nullptr) { - if (narg != 4) error->all(FLERR,"Illegal fix NEIGH_HISTORY command"); + if (narg != 4) error->all(FLERR, "Illegal fix NEIGH_HISTORY command"); restart_peratom = 1; restart_global = 1; @@ -50,19 +46,20 @@ FixNeighHistory::FixNeighHistory(LAMMPS *lmp, int narg, char **arg) : newton_pair = force->newton_pair; - dnum = utils::inumeric(FLERR,arg[3],false,lmp); + dnum = utils::inumeric(FLERR, arg[3], false, lmp); dnumbytes = dnum * sizeof(double); zeroes = new double[dnum]; for (int i = 0; i < dnum; i++) zeroes[i] = 0.0; onesided = 0; - if (strcmp(id,"LINE_NEIGH_HISTORY") == 0) onesided = 1; - if (strcmp(id,"TRI_NEIGH_HISTORY") == 0) onesided = 1; + if (strcmp(id, "LINE_NEIGH_HISTORY") == 0) onesided = 1; + if (strcmp(id, "TRI_NEIGH_HISTORY") == 0) onesided = 1; - if (newton_pair) comm_reverse = 1; // just for single npartner value - // variable-size history communicated via - // reverse_comm_variable() + if (newton_pair) + comm_reverse = 1; // just for single npartner value + // variable-size history communicated via + // reverse_comm_variable() // perform initial allocation of atom-based arrays // register with atom class @@ -104,12 +101,12 @@ FixNeighHistory::~FixNeighHistory() // unregister this fix so atom class doesn't invoke it any more - atom->delete_callback(id,Atom::GROW); - atom->delete_callback(id,Atom::RESTART); + atom->delete_callback(id, Atom::GROW); + atom->delete_callback(id, Atom::RESTART); // delete locally stored arrays - delete [] zeroes; + delete[] zeroes; memory->sfree(firstflag); memory->sfree(firstvalue); @@ -118,10 +115,10 @@ FixNeighHistory::~FixNeighHistory() memory->sfree(partner); memory->sfree(valuepartner); - delete [] ipage_atom; - delete [] dpage_atom; - delete [] ipage_neigh; - delete [] dpage_neigh; + delete[] ipage_atom; + delete[] dpage_atom; + delete[] ipage_neigh; + delete[] dpage_neigh; // to better detect use-after-delete errors @@ -150,21 +147,22 @@ int FixNeighHistory::setmask() void FixNeighHistory::init() { - if (atom->tag_enable == 0) - error->all(FLERR,"Neighbor history requires atoms have IDs"); + if (atom->tag_enable == 0) error->all(FLERR, "Neighbor history requires that atoms have IDs"); // this fix must come before any fix which migrates atoms in its pre_exchange() // because this fix's pre_exchange() creates per-atom data structure // that data must be current for atom migration to carry it along - for (int i = 0; i < modify->nfix; i++) { - if (modify->fix[i] == this) break; - if (modify->fix[i]->pre_exchange_migrate) - error->all(FLERR,"Fix neigh_history comes after a fix which " - "migrates atoms in pre_exchange"); + for (const auto &ifix : modify->get_fix_list()) { + if (ifix == this) break; + if (ifix->pre_exchange_migrate) + error->all(FLERR, + "Pair styles using neighbor history must be defined before " + "fix {} {} which migrates atoms in pre_exchange", + ifix->id, ifix->style); } - // setup data struct + // setup data structs allocate_pages(); } @@ -182,10 +180,10 @@ void FixNeighHistory::allocate_pages() if (oneatom != neighbor->oneatom) create = 1; if (create) { - delete [] ipage_atom; - delete [] dpage_atom; - delete [] ipage_neigh; - delete [] dpage_neigh; + delete[] ipage_atom; + delete[] dpage_atom; + delete[] ipage_neigh; + delete[] dpage_neigh; pgsize = neighbor->pgsize; oneatom = neighbor->oneatom; @@ -195,10 +193,10 @@ void FixNeighHistory::allocate_pages() ipage_neigh = new MyPage[nmypage]; dpage_neigh = new MyPage[nmypage]; for (int i = 0; i < nmypage; i++) { - ipage_atom[i].init(oneatom,pgsize); - dpage_atom[i].init(dnum*oneatom,dnum*pgsize); - ipage_neigh[i].init(oneatom,pgsize); - dpage_neigh[i].init(dnum*oneatom,dnum*pgsize); + ipage_atom[i].init(oneatom, pgsize); + dpage_atom[i].init(dnum * oneatom, dnum * pgsize); + ipage_neigh[i].init(oneatom, pgsize); + dpage_neigh[i].init(dnum * oneatom, dnum * pgsize); } } } @@ -228,9 +226,12 @@ void FixNeighHistory::setup_post_neighbor() void FixNeighHistory::pre_exchange() { - if (onesided) pre_exchange_onesided(); - else if (newton_pair) pre_exchange_newton(); - else pre_exchange_no_newton(); + if (onesided) + pre_exchange_onesided(); + else if (newton_pair) + pre_exchange_newton(); + else + pre_exchange_no_newton(); } /* ---------------------------------------------------------------------- @@ -241,10 +242,10 @@ void FixNeighHistory::pre_exchange() void FixNeighHistory::pre_exchange_onesided() { - int i,j,ii,jj,m,n,inum,jnum; - int *ilist,*jlist,*numneigh,**firstneigh; + int i, j, ii, jj, m, n, inum, jnum; + int *ilist, *jlist, *numneigh, **firstneigh; int *allflags; - double *allvalues,*onevalues; + double *allvalues, *onevalues; // NOTE: all operations until very end are with nlocal_neigh <= current nlocal // because previous neigh list was built with nlocal_neigh @@ -283,9 +284,9 @@ void FixNeighHistory::pre_exchange_onesided() i = ilist[ii]; n = npartner[i]; partner[i] = ipage_atom->get(n); - valuepartner[i] = dpage_atom->get(dnum*n); + valuepartner[i] = dpage_atom->get(dnum * n); if (partner[i] == nullptr || valuepartner[i] == nullptr) - error->one(FLERR,"Neighbor history overflow, boost neigh_modify one"); + error->one(FLERR, "Neighbor history overflow, boost neigh_modify one"); } // 2nd loop over neighbor list, I = sphere, J = tri @@ -303,12 +304,12 @@ void FixNeighHistory::pre_exchange_onesided() for (jj = 0; jj < jnum; jj++) { if (allflags[jj]) { - onevalues = &allvalues[dnum*jj]; + onevalues = &allvalues[dnum * jj]; j = jlist[jj]; j &= NEIGHMASK; m = npartner[i]++; partner[i][m] = tag[j]; - memcpy(&valuepartner[i][dnum*m],onevalues,dnumbytes); + memcpy(&valuepartner[i][dnum * m], onevalues, dnumbytes); } } } @@ -317,8 +318,8 @@ void FixNeighHistory::pre_exchange_onesided() // maxexchange = max # of values for any Comm::exchange() atom maxpartner = 0; - for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]); - maxexchange = (dnum+1)*maxpartner + 1; + for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner, npartner[i]); + maxexchange = (dnum + 1) * maxpartner + 1; // zero npartner values from previous nlocal_neigh to current nlocal @@ -333,10 +334,10 @@ void FixNeighHistory::pre_exchange_onesided() void FixNeighHistory::pre_exchange_newton() { - int i,j,ii,jj,m,n,inum,jnum; - int *ilist,*jlist,*numneigh,**firstneigh; + int i, j, ii, jj, m, n, inum, jnum; + int *ilist, *jlist, *numneigh, **firstneigh; int *allflags; - double *allvalues,*onevalues,*jvalues; + double *allvalues, *onevalues, *jvalues; int *type = atom->type; // NOTE: all operations until very end are with @@ -391,18 +392,18 @@ void FixNeighHistory::pre_exchange_newton() i = ilist[ii]; n = npartner[i]; partner[i] = ipage_atom->get(n); - valuepartner[i] = dpage_atom->get(dnum*n); + valuepartner[i] = dpage_atom->get(dnum * n); if (partner[i] == nullptr || valuepartner[i] == nullptr) { - error->one(FLERR,"Neighbor history overflow, boost neigh_modify one"); + error->one(FLERR, "Neighbor history overflow, boost neigh_modify one"); } } for (i = nlocal_neigh; i < nall_neigh; i++) { n = npartner[i]; partner[i] = ipage_atom->get(n); - valuepartner[i] = dpage_atom->get(dnum*n); + valuepartner[i] = dpage_atom->get(dnum * n); if (partner[i] == nullptr || valuepartner[i] == nullptr) { - error->one(FLERR,"Neighbor history overflow, boost neigh_modify one"); + error->one(FLERR, "Neighbor history overflow, boost neigh_modify one"); } } @@ -421,18 +422,19 @@ void FixNeighHistory::pre_exchange_newton() for (jj = 0; jj < jnum; jj++) { if (allflags[jj]) { - onevalues = &allvalues[dnum*jj]; + onevalues = &allvalues[dnum * jj]; j = jlist[jj]; j &= NEIGHMASK; m = npartner[i]++; partner[i][m] = tag[j]; - memcpy(&valuepartner[i][dnum*m],onevalues,dnumbytes); + memcpy(&valuepartner[i][dnum * m], onevalues, dnumbytes); m = npartner[j]++; partner[j][m] = tag[i]; - jvalues = &valuepartner[j][dnum*m]; + jvalues = &valuepartner[j][dnum * m]; if (pair->nondefault_history_transfer) - pair->transfer_history(onevalues,jvalues,type[i],type[j]); - else for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n]; + pair->transfer_history(onevalues, jvalues, type[i], type[j]); + else + for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n]; } } } @@ -449,8 +451,8 @@ void FixNeighHistory::pre_exchange_newton() // maxexchange = max # of values for any Comm::exchange() atom maxpartner = 0; - for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]); - maxexchange = (dnum+1)*maxpartner + 1; + for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner, npartner[i]); + maxexchange = (dnum + 1) * maxpartner + 1; // zero npartner values from previous nlocal_neigh to current nlocal @@ -466,10 +468,10 @@ void FixNeighHistory::pre_exchange_newton() void FixNeighHistory::pre_exchange_no_newton() { - int i,j,ii,jj,m,n,inum,jnum; - int *ilist,*jlist,*numneigh,**firstneigh; + int i, j, ii, jj, m, n, inum, jnum; + int *ilist, *jlist, *numneigh, **firstneigh; int *allflags; - double *allvalues,*onevalues,*jvalues; + double *allvalues, *onevalues, *jvalues; int *type = atom->type; // NOTE: all operations until very end are with nlocal_neigh <= current nlocal @@ -515,9 +517,9 @@ void FixNeighHistory::pre_exchange_no_newton() i = ilist[ii]; n = npartner[i]; partner[i] = ipage_atom->get(n); - valuepartner[i] = dpage_atom->get(dnum*n); + valuepartner[i] = dpage_atom->get(dnum * n); if (partner[i] == nullptr || valuepartner[i] == nullptr) - error->one(FLERR,"Neighbor history overflow, boost neigh_modify one"); + error->one(FLERR, "Neighbor history overflow, boost neigh_modify one"); } // 2nd loop over neighbor list @@ -535,19 +537,20 @@ void FixNeighHistory::pre_exchange_no_newton() for (jj = 0; jj < jnum; jj++) { if (allflags[jj]) { - onevalues = &allvalues[dnum*jj]; + onevalues = &allvalues[dnum * jj]; j = jlist[jj]; j &= NEIGHMASK; m = npartner[i]++; partner[i][m] = tag[j]; - memcpy(&valuepartner[i][dnum*m],onevalues,dnumbytes); + memcpy(&valuepartner[i][dnum * m], onevalues, dnumbytes); if (j < nlocal_neigh) { m = npartner[j]++; partner[j][m] = tag[i]; - jvalues = &valuepartner[j][dnum*m]; + jvalues = &valuepartner[j][dnum * m]; if (pair->nondefault_history_transfer) - pair->transfer_history(onevalues, jvalues,type[i],type[j]); - else for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n]; + pair->transfer_history(onevalues, jvalues, type[i], type[j]); + else + for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n]; } } } @@ -557,8 +560,8 @@ void FixNeighHistory::pre_exchange_no_newton() // maxexchange = max # of values for any Comm::exchange() atom maxpartner = 0; - for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]); - maxexchange = (dnum+1)*maxpartner + 1; + for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner, npartner[i]); + maxexchange = (dnum + 1) * maxpartner + 1; // zero npartner values from previous nlocal_neigh to current nlocal @@ -581,9 +584,9 @@ void FixNeighHistory::min_pre_exchange() void FixNeighHistory::post_neighbor() { - int i,j,m,ii,jj,nn,np,inum,jnum,rflag; + int i, j, m, ii, jj, nn, np, inum, jnum, rflag; tagint jtag; - int *ilist,*jlist,*numneigh,**firstneigh; + int *ilist, *jlist, *numneigh, **firstneigh; int *allflags; double *allvalues; @@ -600,10 +603,9 @@ void FixNeighHistory::post_neighbor() memory->sfree(firstflag); memory->sfree(firstvalue); maxatom = nall; - firstflag = (int **) - memory->smalloc(maxatom*sizeof(int *),"neighbor_history:firstflag"); - firstvalue = (double **) - memory->smalloc(maxatom*sizeof(double *),"neighbor_history:firstvalue"); + firstflag = (int **) memory->smalloc(maxatom * sizeof(int *), "neighbor_history:firstflag"); + firstvalue = + (double **) memory->smalloc(maxatom * sizeof(double *), "neighbor_history:firstvalue"); } // loop over newly built neighbor list @@ -625,7 +627,7 @@ void FixNeighHistory::post_neighbor() jlist = firstneigh[i]; jnum = numneigh[i]; firstflag[i] = allflags = ipage_neigh->get(jnum); - firstvalue[i] = allvalues = dpage_neigh->get(jnum*dnum); + firstvalue[i] = allvalues = dpage_neigh->get(jnum * dnum); np = npartner[i]; nn = 0; @@ -655,14 +657,14 @@ void FixNeighHistory::post_neighbor() if (partner[i][m] == jtag) break; if (m < np) { allflags[jj] = 1; - memcpy(&allvalues[nn],&valuepartner[i][dnum*m],dnumbytes); + memcpy(&allvalues[nn], &valuepartner[i][dnum * m], dnumbytes); } else { allflags[jj] = 0; - memcpy(&allvalues[nn],zeroes,dnumbytes); + memcpy(&allvalues[nn], zeroes, dnumbytes); } } else { allflags[jj] = 0; - memcpy(&allvalues[nn],zeroes,dnumbytes); + memcpy(&allvalues[nn], zeroes, dnumbytes); } nn += dnum; } @@ -690,11 +692,11 @@ void FixNeighHistory::post_run() double FixNeighHistory::memory_usage() { int nmax = atom->nmax; - double bytes = (double)nmax * sizeof(int); // npartner - bytes += (double)nmax * sizeof(tagint *); // partner - bytes += (double)nmax * sizeof(double *); // valuepartner - bytes += (double)maxatom * sizeof(int *); // firstflag - bytes += (double)maxatom * sizeof(double *); // firstvalue + double bytes = (double) nmax * sizeof(int); // npartner + bytes += (double) nmax * sizeof(tagint *); // partner + bytes += (double) nmax * sizeof(double *); // valuepartner + bytes += (double) maxatom * sizeof(int *); // firstflag + bytes += (double) maxatom * sizeof(double *); // firstvalue int nmypage = comm->nthreads; for (int i = 0; i < nmypage; i++) { @@ -713,11 +715,10 @@ double FixNeighHistory::memory_usage() void FixNeighHistory::grow_arrays(int nmax) { - memory->grow(npartner,nmax,"neighbor_history:npartner"); - partner = (tagint **) memory->srealloc(partner,nmax*sizeof(tagint *), - "neighbor_history:partner"); - valuepartner = (double **) memory->srealloc(valuepartner, - nmax*sizeof(double *), + memory->grow(npartner, nmax, "neighbor_history:npartner"); + partner = + (tagint **) memory->srealloc(partner, nmax * sizeof(tagint *), "neighbor_history:partner"); + valuepartner = (double **) memory->srealloc(valuepartner, nmax * sizeof(double *), "neighbor_history:valuepartner"); } @@ -753,14 +754,13 @@ void FixNeighHistory::set_arrays(int i) int FixNeighHistory::pack_reverse_comm_size(int n, int first) { - int i,last; + int i, last; int dnump1 = dnum + 1; int m = 0; last = first + n; - for (i = first; i < last; i++) - m += 1 + dnump1*npartner[i]; + for (i = first; i < last; i++) m += 1 + dnump1 * npartner[i]; return m; } @@ -771,25 +771,24 @@ int FixNeighHistory::pack_reverse_comm_size(int n, int first) int FixNeighHistory::pack_reverse_comm(int n, int first, double *buf) { - int i,k,last; + int i, k, last; int m = 0; last = first + n; if (commflag == NPARTNER) { - for (i = first; i < last; i++) { - buf[m++] = npartner[i]; - } + for (i = first; i < last; i++) { buf[m++] = npartner[i]; } } else if (commflag == PERPARTNER) { for (i = first; i < last; i++) { buf[m++] = npartner[i]; for (k = 0; k < npartner[i]; k++) { - buf[m++] = partner[i][k]; - memcpy(&buf[m],&valuepartner[i][dnum*k],dnumbytes); + buf[m++] = ubuf(partner[i][k]).d; + memcpy(&buf[m], &valuepartner[i][dnum * k], dnumbytes); m += dnum; } } - } else error->all(FLERR,"Unsupported comm mode in neighbor history"); + } else + error->all(FLERR, "Unsupported comm mode in neighbor history"); return m; } @@ -800,27 +799,28 @@ int FixNeighHistory::pack_reverse_comm(int n, int first, double *buf) void FixNeighHistory::unpack_reverse_comm(int n, int *list, double *buf) { - int i,j,k,kk,ncount; + int i, j, k, kk, ncount; int m = 0; if (commflag == NPARTNER) { for (i = 0; i < n; i++) { j = list[i]; - npartner[j] += static_cast (buf[m++]); + npartner[j] += static_cast(buf[m++]); } } else if (commflag == PERPARTNER) { for (i = 0; i < n; i++) { j = list[i]; - ncount = static_cast (buf[m++]); + ncount = static_cast(buf[m++]); for (k = 0; k < ncount; k++) { kk = npartner[j]++; - partner[j][kk] = static_cast (buf[m++]); - memcpy(&valuepartner[j][dnum*kk],&buf[m],dnumbytes); + partner[j][kk] = static_cast(ubuf(buf[m++]).i); + memcpy(&valuepartner[j][dnum * kk], &buf[m], dnumbytes); m += dnum; } } - } else error->all(FLERR,"Unsupported comm mode in neighbor history"); + } else + error->all(FLERR, "Unsupported comm mode in neighbor history"); } /* ---------------------------------------------------------------------- @@ -832,8 +832,8 @@ int FixNeighHistory::pack_exchange(int i, double *buf) int m = 0; buf[m++] = npartner[i]; for (int n = 0; n < npartner[i]; n++) { - buf[m++] = partner[i][n]; - memcpy(&buf[m],&valuepartner[i][dnum*n],dnumbytes); + buf[m++] = ubuf(partner[i][n]).d; + memcpy(&buf[m], &valuepartner[i][dnum * n], dnumbytes); m += dnum; } return m; @@ -848,13 +848,13 @@ int FixNeighHistory::unpack_exchange(int nlocal, double *buf) // allocate new chunks from ipage_atom,dpage_atom for incoming values int m = 0; - npartner[nlocal] = static_cast (buf[m++]); - maxpartner = MAX(maxpartner,npartner[nlocal]); + npartner[nlocal] = static_cast(buf[m++]); + maxpartner = MAX(maxpartner, npartner[nlocal]); partner[nlocal] = ipage_atom->get(npartner[nlocal]); - valuepartner[nlocal] = dpage_atom->get(dnum*npartner[nlocal]); + valuepartner[nlocal] = dpage_atom->get(dnum * npartner[nlocal]); for (int n = 0; n < npartner[nlocal]; n++) { - partner[nlocal][n] = static_cast (buf[m++]); - memcpy(&valuepartner[nlocal][dnum*n],&buf[m],dnumbytes); + partner[nlocal][n] = static_cast(ubuf(buf[m++]).i); + memcpy(&valuepartner[nlocal][dnum * n], &buf[m], dnumbytes); m += dnum; } return m; @@ -872,11 +872,10 @@ void FixNeighHistory::write_restart(FILE *fp) pre_exchange(); if (comm->me == 0) { int size = 0; - fwrite(&size,sizeof(int),1,fp); + fwrite(&size, sizeof(int), 1, fp); } } - /* ---------------------------------------------------------------------- pack values in local atom-based arrays for restart file ------------------------------------------------------------------------- */ @@ -886,8 +885,8 @@ int FixNeighHistory::pack_restart(int i, double *buf) int m = 1; buf[m++] = npartner[i]; for (int n = 0; n < npartner[i]; n++) { - buf[m++] = partner[i][n]; - memcpy(&buf[m],&valuepartner[i][dnum*n],dnumbytes); + buf[m++] = ubuf(partner[i][n]).d; + memcpy(&buf[m], &valuepartner[i][dnum * n], dnumbytes); m += dnum; } // pack buf[0] this way because other fixes unpack it @@ -911,18 +910,18 @@ void FixNeighHistory::unpack_restart(int nlocal, int nth) double **extra = atom->extra; int m = 0; - for (int i = 0; i < nth; i++) m += static_cast (extra[nlocal][m]); + for (int i = 0; i < nth; i++) m += static_cast(extra[nlocal][m]); m++; // allocate new chunks from ipage_atom,dpage_atom for incoming values - npartner[nlocal] = static_cast (extra[nlocal][m++]); - maxpartner = MAX(maxpartner,npartner[nlocal]); + npartner[nlocal] = static_cast(extra[nlocal][m++]); + maxpartner = MAX(maxpartner, npartner[nlocal]); partner[nlocal] = ipage_atom->get(npartner[nlocal]); - valuepartner[nlocal] = dpage_atom->get(dnum*npartner[nlocal]); + valuepartner[nlocal] = dpage_atom->get(dnum * npartner[nlocal]); for (int n = 0; n < npartner[nlocal]; n++) { - partner[nlocal][n] = static_cast (extra[nlocal][m++]); - memcpy(&valuepartner[nlocal][dnum*n],&extra[nlocal][m],dnumbytes); + partner[nlocal][n] = static_cast(ubuf(extra[nlocal][m++]).i); + memcpy(&valuepartner[nlocal][dnum * n], &extra[nlocal][m], dnumbytes); m += dnum; } } @@ -936,8 +935,8 @@ int FixNeighHistory::maxsize_restart() // maxpartner_all = max # of touching partners across all procs int maxpartner_all; - MPI_Allreduce(&maxpartner,&maxpartner_all,1,MPI_INT,MPI_MAX,world); - return (dnum+1)*maxpartner_all + 2; + MPI_Allreduce(&maxpartner, &maxpartner_all, 1, MPI_INT, MPI_MAX, world); + return (dnum + 1) * maxpartner_all + 2; } /* ---------------------------------------------------------------------- @@ -946,5 +945,5 @@ int FixNeighHistory::maxsize_restart() int FixNeighHistory::size_restart(int nlocal) { - return (dnum+1)*npartner[nlocal] + 2; + return (dnum + 1) * npartner[nlocal] + 2; } diff --git a/src/fix_neigh_history.h b/src/fix_neigh_history.h index bd029ef529..628539e0e6 100644 --- a/src/fix_neigh_history.h +++ b/src/fix_neigh_history.h @@ -95,6 +95,8 @@ class FixNeighHistory : public Fix { // Shift by HISTBITS and check the first bit inline int histmask(int j) const { return j >> HISTBITS & 1; } + + enum { DEFAULT, NPARTNER, PERPARTNER }; }; } // namespace LAMMPS_NS diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index c3cf524f8a..12272c3123 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -60,7 +60,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : eta_mass(nullptr), etap(nullptr), etap_dot(nullptr), etap_dotdot(nullptr), etap_mass(nullptr) { - if (narg < 4) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph", error); + if (narg < 4) utils::missing_cmd_args(FLERR, std::string("fix ") + style, error); restart_global = 1; dynamic_group_allow = 1; @@ -130,19 +130,18 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : while (iarg < narg) { if (strcmp(arg[iarg],"temp") == 0) { - if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph temp", error); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} temp", style), error); tstat_flag = 1; t_start = utils::numeric(FLERR,arg[iarg+1],false,lmp); t_target = t_start; t_stop = utils::numeric(FLERR,arg[iarg+2],false,lmp); t_period = utils::numeric(FLERR,arg[iarg+3],false,lmp); if (t_start <= 0.0 || t_stop <= 0.0) - error->all(FLERR, - "Target temperature for fix nvt/npt/nph cannot be 0.0"); + error->all(FLERR, "Target temperature for fix {} cannot be 0.0", style); iarg += 4; } else if (strcmp(arg[iarg],"iso") == 0) { - if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph iso", error); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} iso", style), error); pcouple = XYZ; p_start[0] = p_start[1] = p_start[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp); p_stop[0] = p_stop[1] = p_stop[2] = utils::numeric(FLERR,arg[iarg+2],false,lmp); @@ -155,7 +154,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : } iarg += 4; } else if (strcmp(arg[iarg],"aniso") == 0) { - if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph aniso", error); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} aniso", style), error); pcouple = NONE; p_start[0] = p_start[1] = p_start[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp); p_stop[0] = p_stop[1] = p_stop[2] = utils::numeric(FLERR,arg[iarg+2],false,lmp); @@ -168,7 +167,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : } iarg += 4; } else if (strcmp(arg[iarg],"tri") == 0) { - if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph tri", error); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} tri", style), error); pcouple = NONE; scalexy = scalexz = scaleyz = 0; p_start[0] = p_start[1] = p_start[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp); @@ -191,7 +190,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : } iarg += 4; } else if (strcmp(arg[iarg],"x") == 0) { - if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph x", error); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} x", style), error); p_start[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp); p_stop[0] = utils::numeric(FLERR,arg[iarg+2],false,lmp); p_period[0] = utils::numeric(FLERR,arg[iarg+3],false,lmp); @@ -199,7 +198,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : deviatoric_flag = 1; iarg += 4; } else if (strcmp(arg[iarg],"y") == 0) { - if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph y", error); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} y", style), error); p_start[1] = utils::numeric(FLERR,arg[iarg+1],false,lmp); p_stop[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp); p_period[1] = utils::numeric(FLERR,arg[iarg+3],false,lmp); @@ -207,18 +206,17 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : deviatoric_flag = 1; iarg += 4; } else if (strcmp(arg[iarg],"z") == 0) { - if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph z", error); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} z", style), error); p_start[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp); p_stop[2] = utils::numeric(FLERR,arg[iarg+2],false,lmp); p_period[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp); p_flag[2] = 1; deviatoric_flag = 1; iarg += 4; - if (dimension == 2) - error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + if (dimension == 2) error->all(FLERR,"Invalid fix {} command for a 2d simulation", style); } else if (strcmp(arg[iarg],"yz") == 0) { - if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph yz", error); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} yz", style), error); p_start[3] = utils::numeric(FLERR,arg[iarg+1],false,lmp); p_stop[3] = utils::numeric(FLERR,arg[iarg+2],false,lmp); p_period[3] = utils::numeric(FLERR,arg[iarg+3],false,lmp); @@ -226,10 +224,9 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : deviatoric_flag = 1; scaleyz = 0; iarg += 4; - if (dimension == 2) - error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + if (dimension == 2) error->all(FLERR,"Invalid fix {} command for a 2d simulation", style); } else if (strcmp(arg[iarg],"xz") == 0) { - if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph xz", error); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} xz", style), error); p_start[4] = utils::numeric(FLERR,arg[iarg+1],false,lmp); p_stop[4] = utils::numeric(FLERR,arg[iarg+2],false,lmp); p_period[4] = utils::numeric(FLERR,arg[iarg+3],false,lmp); @@ -237,10 +234,9 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : deviatoric_flag = 1; scalexz = 0; iarg += 4; - if (dimension == 2) - error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + if (dimension == 2) error->all(FLERR,"Invalid fix {} command for a 2d simulation", style); } else if (strcmp(arg[iarg],"xy") == 0) { - if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph xy", error); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} xy", style), error); p_start[5] = utils::numeric(FLERR,arg[iarg+1],false,lmp); p_stop[5] = utils::numeric(FLERR,arg[iarg+2],false,lmp); p_period[5] = utils::numeric(FLERR,arg[iarg+3],false,lmp); @@ -250,28 +246,28 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : iarg += 4; } else if (strcmp(arg[iarg],"couple") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph couple", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} couple", style), error); if (strcmp(arg[iarg+1],"xyz") == 0) pcouple = XYZ; else if (strcmp(arg[iarg+1],"xy") == 0) pcouple = XY; else if (strcmp(arg[iarg+1],"yz") == 0) pcouple = YZ; else if (strcmp(arg[iarg+1],"xz") == 0) pcouple = XZ; else if (strcmp(arg[iarg+1],"none") == 0) pcouple = NONE; - else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + else error->all(FLERR,"Illegal fix {} couple option: {}", style, arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"drag") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph drag", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} drag", style), error); drag = utils::numeric(FLERR,arg[iarg+1],false,lmp); - if (drag < 0.0) error->all(FLERR, "Invalid fix nvt/npt/nph drag argument: {}", drag); + if (drag < 0.0) error->all(FLERR, "Invalid fix {} drag argument: {}", style, drag); iarg += 2; } else if (strcmp(arg[iarg],"ptemp") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph ptemp", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} ptemp", style), error); p_temp = utils::numeric(FLERR,arg[iarg+1],false,lmp); p_temp_flag = 1; - if (p_temp <= 0.0) error->all(FLERR, "Invalid fix nvt/npt/nph ptemp argument: {}", p_temp); + if (p_temp <= 0.0) error->all(FLERR, "Invalid fix {} ptemp argument: {}", style, p_temp); iarg += 2; } else if (strcmp(arg[iarg],"dilate") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph dilate", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} dilate", style), error); if (strcmp(arg[iarg+1],"all") == 0) allremap = 1; else { allremap = 0; @@ -279,67 +275,71 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : id_dilate = utils::strdup(arg[iarg+1]); int idilate = group->find(id_dilate); if (idilate == -1) - error->all(FLERR,"Fix nvt/npt/nph dilate group ID does not exist"); + error->all(FLERR,"Fix {} dilate group ID {} does not exist", style, id_dilate); } iarg += 2; } else if (strcmp(arg[iarg],"tchain") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph tchain", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} tchain", style), error); mtchain = utils::inumeric(FLERR,arg[iarg+1],false,lmp); // used by FixNVTSllod to preserve non-default value mtchain_default_flag = 0; - if (mtchain < 1) error->all(FLERR, "Invalid fix nvt/npt/nph tchain argument: {}", mtchain); + if (mtchain < 1) error->all(FLERR, "Invalid fix {} tchain argument: {}", style, mtchain); iarg += 2; } else if (strcmp(arg[iarg],"pchain") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph pchain", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} pchain", style), error); mpchain = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - if (mpchain < 0) error->all(FLERR, "Invalid fix nvt/npt/nph pchain argument: {}", mpchain); + if (mpchain < 0) error->all(FLERR, "Invalid fix {} pchain argument: {}", style, mpchain); iarg += 2; } else if (strcmp(arg[iarg],"mtk") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph mtk", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} mtk", style), error); mtk_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"tloop") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph tloop", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} tloop", style), error); nc_tchain = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - if (nc_tchain < 0) error->all(FLERR, "Invalid fix nvt/npt/nph tloop argument: {}", nc_tchain); + if (nc_tchain < 0) error->all(FLERR, "Invalid fix {} tloop argument: {}", style, nc_tchain); iarg += 2; } else if (strcmp(arg[iarg],"ploop") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph ploop", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} ploop", style), error); nc_pchain = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - if (nc_pchain < 0) error->all(FLERR, "Invalid fix nvt/npt/nph ploop argument: {}", nc_pchain); + if (nc_pchain < 0) error->all(FLERR, "Invalid fix {} ploop argument: {}", style, nc_pchain); iarg += 2; } else if (strcmp(arg[iarg],"nreset") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph nreset", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} nreset", style), error); nreset_h0 = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - if (nreset_h0 < 0) error->all(FLERR, "Invalid fix nvt/npt/nph nreset argument: {}", nreset_h0); + if (nreset_h0 < 0) error->all(FLERR, "Invalid fix {} nreset argument: {}", style, nreset_h0); iarg += 2; } else if (strcmp(arg[iarg],"scalexy") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph scalexy", error); + if (iarg+2 > narg) + utils::missing_cmd_args(FLERR, fmt::format("fix {} scalexy", style), error); scalexy = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"scalexz") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph scalexz", error); + if (iarg+2 > narg) + utils::missing_cmd_args(FLERR, fmt::format("fix {} scalexz", style), error); scalexz = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"scaleyz") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph scaleyz", error); + if (iarg+2 > narg) + utils::missing_cmd_args(FLERR, fmt::format("fix {} scaleyz", style), error); scaleyz = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"flip") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph flip", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} flip", style), error); flipflag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"update") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph update", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, fmt::format("fix {} update", style), error); if (strcmp(arg[iarg+1],"dipole") == 0) dipole_flag = 1; else if (strcmp(arg[iarg+1],"dipole/dlm") == 0) { dipole_flag = 1; dlm_flag = 1; - } else error->all(FLERR, "Invalid fix nvt/npt/nph update argument: {}", arg[iarg+1]); + } else error->all(FLERR, "Invalid fix {} update argument: {}", style, arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"fixedpoint") == 0) { - if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph fixedpoint", error); + if (iarg+4 > narg) + utils::missing_cmd_args(FLERR, fmt::format("fix {} fixedpoint", style), error); fixedpoint[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp); fixedpoint[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp); fixedpoint[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp); @@ -364,95 +364,85 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"psllod") == 0) { iarg += 2; - } else error->all(FLERR,"Unknown fix nvt/npt/nph keyword: {}", arg[iarg]); + } else error->all(FLERR,"Unknown fix {} keyword: {}", style, arg[iarg]); } // error checks if (dimension == 2 && (p_flag[2] || p_flag[3] || p_flag[4])) - error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + error->all(FLERR,"Invalid fix {} command for a 2d simulation", style); if (dimension == 2 && (pcouple == YZ || pcouple == XZ)) - error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + error->all(FLERR,"Invalid fix {} command for a 2d simulation", style); if (dimension == 2 && (scalexz == 1 || scaleyz == 1 )) - error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + error->all(FLERR,"Invalid fix {} command for a 2d simulation", style); if (pcouple == XYZ && (p_flag[0] == 0 || p_flag[1] == 0)) - error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); + error->all(FLERR,"Invalid fix {} command pressure settings", style); if (pcouple == XYZ && dimension == 3 && p_flag[2] == 0) - error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); + error->all(FLERR,"Invalid fix {} command pressure settings", style); if (pcouple == XY && (p_flag[0] == 0 || p_flag[1] == 0)) - error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); + error->all(FLERR,"Invalid fix {} command pressure settings", style); if (pcouple == YZ && (p_flag[1] == 0 || p_flag[2] == 0)) - error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); + error->all(FLERR,"Invalid fix {} command pressure settings", style); if (pcouple == XZ && (p_flag[0] == 0 || p_flag[2] == 0)) - error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); + error->all(FLERR,"Invalid fix {} command pressure settings", style); // require periodicity in tensile dimension if (p_flag[0] && domain->xperiodic == 0) - error->all(FLERR,"Cannot use fix nvt/npt/nph on a non-periodic dimension"); + error->all(FLERR,"Cannot use fix {} on a non-periodic x dimension", style); if (p_flag[1] && domain->yperiodic == 0) - error->all(FLERR,"Cannot use fix nvt/npt/nph on a non-periodic dimension"); + error->all(FLERR,"Cannot use fix {} on a non-periodic y dimension", style); if (p_flag[2] && domain->zperiodic == 0) - error->all(FLERR,"Cannot use fix nvt/npt/nph on a non-periodic dimension"); + error->all(FLERR,"Cannot use fix {} on a non-periodic z dimension", style); // require periodicity in 2nd dim of off-diagonal tilt component if (p_flag[3] && domain->zperiodic == 0) - error->all(FLERR, - "Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension"); + error->all(FLERR, "Cannot use fix {} on a 2nd non-periodic dimension", style); if (p_flag[4] && domain->zperiodic == 0) - error->all(FLERR, - "Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension"); + error->all(FLERR, "Cannot use fix {} on a 2nd non-periodic dimension", style); if (p_flag[5] && domain->yperiodic == 0) - error->all(FLERR, - "Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension"); + error->all(FLERR, "Cannot use fix {} on a 2nd non-periodic dimension", style); if (scaleyz == 1 && domain->zperiodic == 0) - error->all(FLERR,"Cannot use fix nvt/npt/nph " - "with yz scaling when z is non-periodic dimension"); + error->all(FLERR,"Cannot use fix {} with yz scaling when z is non-periodic dimension", style); if (scalexz == 1 && domain->zperiodic == 0) - error->all(FLERR,"Cannot use fix nvt/npt/nph " - "with xz scaling when z is non-periodic dimension"); + error->all(FLERR,"Cannot use fix {} with xz scaling when z is non-periodic dimension", style); if (scalexy == 1 && domain->yperiodic == 0) - error->all(FLERR,"Cannot use fix nvt/npt/nph " - "with xy scaling when y is non-periodic dimension"); + error->all(FLERR,"Cannot use fix {} with xy scaling when y is non-periodic dimension", style); if (p_flag[3] && scaleyz == 1) - error->all(FLERR,"Cannot use fix nvt/npt/nph with " - "both yz dynamics and yz scaling"); + error->all(FLERR,"Cannot use fix {} with both yz dynamics and yz scaling", style); if (p_flag[4] && scalexz == 1) - error->all(FLERR,"Cannot use fix nvt/npt/nph with " - "both xz dynamics and xz scaling"); + error->all(FLERR,"Cannot use fix {} with both xz dynamics and xz scaling", style); if (p_flag[5] && scalexy == 1) - error->all(FLERR,"Cannot use fix nvt/npt/nph with " - "both xy dynamics and xy scaling"); + error->all(FLERR,"Cannot use fix {} with both xy dynamics and xy scaling", style); if (!domain->triclinic && (p_flag[3] || p_flag[4] || p_flag[5])) - error->all(FLERR,"Can not specify Pxy/Pxz/Pyz in " - "fix nvt/npt/nph with non-triclinic box"); + error->all(FLERR,"Can not specify Pxy/Pxz/Pyz in fix {} with non-triclinic box", style); if (pcouple == XYZ && dimension == 3 && (p_start[0] != p_start[1] || p_start[0] != p_start[2] || p_stop[0] != p_stop[1] || p_stop[0] != p_stop[2] || p_period[0] != p_period[1] || p_period[0] != p_period[2])) - error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); + error->all(FLERR,"Invalid fix {} pressure settings", style); if (pcouple == XYZ && dimension == 2 && (p_start[0] != p_start[1] || p_stop[0] != p_stop[1] || p_period[0] != p_period[1])) - error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); + error->all(FLERR,"Invalid fix {} pressure settings", style); if (pcouple == XY && (p_start[0] != p_start[1] || p_stop[0] != p_stop[1] || p_period[0] != p_period[1])) - error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); + error->all(FLERR,"Invalid fix {} pressure settings", style); if (pcouple == YZ && (p_start[1] != p_start[2] || p_stop[1] != p_stop[2] || p_period[1] != p_period[2])) - error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); + error->all(FLERR,"Invalid fix {} pressure settings", style); if (pcouple == XZ && (p_start[0] != p_start[2] || p_stop[0] != p_stop[2] || p_period[0] != p_period[2])) - error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); + error->all(FLERR,"Invalid fix {} pressure settings", style); if (dipole_flag) { if (!atom->sphere_flag) @@ -468,11 +458,11 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : (p_flag[3] && p_period[3] <= 0.0) || (p_flag[4] && p_period[4] <= 0.0) || (p_flag[5] && p_period[5] <= 0.0)) - error->all(FLERR,"Fix nvt/npt/nph damping parameters must be > 0.0"); + error->all(FLERR,"Fix {} damping parameters must be > 0.0", style); // check that ptemp is not defined with a thermostat if (tstat_flag && p_temp_flag) - error->all(FLERR,"Thermostat in fix nvt/npt/nph is incompatible with ptemp command"); + error->all(FLERR,"Thermostat in fix {} is incompatible with ptemp command", style); // set pstat_flag and box change and restart_pbc variables @@ -644,7 +634,7 @@ void FixNH::init() if (allremap == 0) { int idilate = group->find(id_dilate); if (idilate == -1) - error->all(FLERR,"Fix nvt/npt/nph dilate group ID does not exist"); + error->all(FLERR,"Fix {} dilate group ID {} does not exist", style, id_dilate); dilate_group_bit = group->bitmask[idilate]; } @@ -657,23 +647,21 @@ void FixNH::init() if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) || (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) || (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5])) - error->all(FLERR,"Cannot use fix npt and fix deform on " - "same component of stress tensor"); + error->all(FLERR,"Cannot use fix {} and fix deform on " + "same component of stress tensor", style); } // set temperature and pressure ptrs temperature = modify->get_compute_by_id(id_temp); - if (!temperature) - error->all(FLERR,"Temperature ID {} for fix nvt/npt does not exist", id_temp); + if (!temperature) error->all(FLERR,"Temperature ID {} for fix {} does not exist", id_temp, style); if (temperature->tempbias) which = BIAS; else which = NOBIAS; if (pstat_flag) { pressure = modify->get_compute_by_id(id_press); - if (!pressure) - error->all(FLERR,"Pressure ID {} for fix npt/nph does not exist", id_press); + if (!pressure) error->all(FLERR,"Pressure ID {} for fix {} does not exist", id_press, style); } // set timesteps and frequencies @@ -778,8 +766,7 @@ void FixNH::setup(int /*vflag*/) } else { t0 = temperature->compute_scalar(); if (t0 < EPSILON) - error->all(FLERR,"Current temperature too close to zero, " - "consider using ptemp setting"); + error->all(FLERR,"Current temperature too close to zero, consider using ptemp keyword"); } } t_target = t0; @@ -1235,8 +1222,8 @@ void FixNH::remap() domain->xz > TILTMAX*domain->xprd || domain->xy < -TILTMAX*domain->xprd || domain->xy > TILTMAX*domain->xprd) - error->all(FLERR,"Fix npt/nph has tilted box too far in one step - " - "periodic cell is too far from equilibrium state"); + error->all(FLERR,"Fix {} has tilted box too far in one step - " + "periodic cell is too far from equilibrium state", style); domain->set_global_box(); domain->set_local_box(); @@ -1419,8 +1406,7 @@ int FixNH::modify_param(int narg, char **arg) error->all(FLERR,"Could not find fix_modify temperature ID {}", arg[1]); if (temperature->tempflag == 0) - error->all(FLERR, - "Fix_modify temperature ID does not compute temperature"); + error->all(FLERR, "Fix_modify temperature ID {} does not compute temperature", arg[1]); if (temperature->igroup != 0 && comm->me == 0) error->warning(FLERR,"Temperature for fix modify is not for group all"); @@ -1436,8 +1422,8 @@ int FixNH::modify_param(int narg, char **arg) return 2; } else if (strcmp(arg[0],"press") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - if (!pstat_flag) error->all(FLERR,"Illegal fix_modify command"); + if (narg < 2) utils::missing_cmd_args(FLERR,"fix_modify press", error); + if (!pstat_flag) error->all(FLERR,"Fix_modify press command without a barostat"); if (pcomputeflag) { modify->delete_compute(id_press); pcomputeflag = 0; @@ -1449,7 +1435,7 @@ int FixNH::modify_param(int narg, char **arg) if (!pressure) error->all(FLERR,"Could not find fix_modify pressure ID {}", arg[1]); if (pressure->pressflag == 0) - error->all(FLERR,"Fix_modify pressure ID does not compute pressure"); + error->all(FLERR,"Fix_modify pressure ID {} does not compute pressure", arg[1]); return 2; } diff --git a/src/fix_planeforce.cpp b/src/fix_planeforce.cpp index 6cf5b61368..4183fe239a 100644 --- a/src/fix_planeforce.cpp +++ b/src/fix_planeforce.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -26,18 +25,17 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixPlaneForce::FixPlaneForce(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) +FixPlaneForce::FixPlaneForce(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { dynamic_group_allow = 1; - if (narg != 6) error->all(FLERR,"Illegal fix planeforce command"); - xdir = utils::numeric(FLERR,arg[3],false,lmp); - ydir = utils::numeric(FLERR,arg[4],false,lmp); - zdir = utils::numeric(FLERR,arg[5],false,lmp); + if (narg != 6) error->all(FLERR, "Illegal fix planeforce command"); + xdir = utils::numeric(FLERR, arg[3], false, lmp); + ydir = utils::numeric(FLERR, arg[4], false, lmp); + zdir = utils::numeric(FLERR, arg[5], false, lmp); - double len = sqrt(xdir*xdir + ydir*ydir + zdir*zdir); - if (len == 0.0) error->all(FLERR,"Illegal fix planeforce command"); + double len = sqrt(xdir * xdir + ydir * ydir + zdir * zdir); + if (len == 0.0) error->all(FLERR, "Illegal fix planeforce command"); xdir /= len; ydir /= len; @@ -59,13 +57,13 @@ int FixPlaneForce::setmask() void FixPlaneForce::setup(int vflag) { - if (utils::strmatch(update->integrate_style,"^verlet")) + if (utils::strmatch(update->integrate_style, "^verlet")) post_force(vflag); else { int nlevels_respa = (dynamic_cast(update->integrate))->nlevels; for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) { (dynamic_cast(update->integrate))->copy_flevel_f(ilevel); - post_force_respa(vflag,ilevel,0); + post_force_respa(vflag, ilevel, 0); (dynamic_cast(update->integrate))->copy_f_flevel(ilevel); } } @@ -89,7 +87,7 @@ void FixPlaneForce::post_force(int /*vflag*/) double dot; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - dot = f[i][0]*xdir + f[i][1]*ydir + f[i][2]*zdir; + dot = f[i][0] * xdir + f[i][1] * ydir + f[i][2] * zdir; f[i][0] -= dot * xdir; f[i][1] -= dot * ydir; f[i][2] -= dot * zdir; diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index 4b43feca74..994b4f0f19 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -25,8 +25,6 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum { MOLECULE, CHARGE, RMASS, TEMPERATURE, HEATFLOW, IVEC, DVEC, IARRAY, DARRAY }; - /* ---------------------------------------------------------------------- */ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h index 7d9f50b75e..92497d6188 100644 --- a/src/fix_property_atom.h +++ b/src/fix_property_atom.h @@ -27,11 +27,12 @@ namespace LAMMPS_NS { class FixPropertyAtom : public Fix { public: FixPropertyAtom(class LAMMPS *, int, char **); - ~FixPropertyAtom() override; int setmask() override; void init() override; + enum { MOLECULE, CHARGE, RMASS, TEMPERATURE, HEATFLOW, IVEC, DVEC, IARRAY, DARRAY }; + void read_data_section(char *, int, char *, tagint) override; bigint read_data_skip_lines(char *) override; void write_data_section_size(int, int &, int &) override; @@ -55,10 +56,10 @@ class FixPropertyAtom : public Fix { int nvalue, border; int molecule_flag, q_flag, rmass_flag; // flags for specific fields int temperature_flag, heatflow_flag; - int *styles; // style of each value, see enum - int *index; // indices into atom custom data structs - int *cols; // columns per value, for arrays - char *astyle; // atom style at instantiation + int *styles; // style of each value, see enum + int *index; // indices into atom custom data structs + int *cols; // columns per value, for arrays + char *astyle; // atom style at instantiation int values_peratom; // # of values per atom, including multiple for arrays int nmax_old; // length of peratom arrays the last time they grew diff --git a/src/fix_read_restart.cpp b/src/fix_read_restart.cpp index 6d03394a08..45cc632630 100644 --- a/src/fix_read_restart.cpp +++ b/src/fix_read_restart.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -23,11 +22,10 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixReadRestart::FixReadRestart(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), - count(nullptr), extra(nullptr) + Fix(lmp, narg, arg), count(nullptr), extra(nullptr) { - nextra = utils::inumeric(FLERR,arg[3],false,lmp); - int nfix = utils::inumeric(FLERR,arg[4],false,lmp); + nextra = utils::inumeric(FLERR, arg[3], false, lmp); + int nfix = utils::inumeric(FLERR, arg[4], false, lmp); // perform initial allocation of atom-based array // register with Atom class @@ -39,11 +37,11 @@ FixReadRestart::FixReadRestart(LAMMPS *lmp, int narg, char **arg) : double **atom_extra = atom->extra; int nlocal = atom->nlocal; - int i,j,m; + int i, j, m; for (i = 0; i < nlocal; i++) { m = 0; - for (j = 0; j < nfix; j++) m += static_cast (atom_extra[i][m]); + for (j = 0; j < nfix; j++) m += static_cast(atom_extra[i][m]); count[i] = m; for (j = 0; j < m; j++) extra[i][j] = atom_extra[i][j]; } @@ -55,7 +53,7 @@ FixReadRestart::~FixReadRestart() { // unregister callback to this fix from Atom class - atom->delete_callback(id,Atom::GROW); + atom->delete_callback(id, Atom::GROW); // delete locally stored arrays @@ -77,8 +75,8 @@ int FixReadRestart::setmask() double FixReadRestart::memory_usage() { - double bytes = (double)atom->nmax*nextra * sizeof(double); - bytes += (double)atom->nmax * sizeof(int); + double bytes = (double) atom->nmax * nextra * sizeof(double); + bytes += (double) atom->nmax * sizeof(int); return bytes; } @@ -88,8 +86,8 @@ double FixReadRestart::memory_usage() void FixReadRestart::grow_arrays(int nmax) { - memory->grow(count,nmax,"read_restart:count"); - memory->grow(extra,nmax,nextra,"read_restart:extra"); + memory->grow(count, nmax, "read_restart:count"); + memory->grow(extra, nmax, nextra, "read_restart:extra"); } /* ---------------------------------------------------------------------- @@ -109,8 +107,8 @@ void FixReadRestart::copy_arrays(int i, int j, int /*delflag*/) int FixReadRestart::pack_exchange(int i, double *buf) { buf[0] = count[i]; - for (int m = 0; m < count[i]; m++) buf[m+1] = extra[i][m]; - return count[i]+1; + for (int m = 0; m < count[i]; m++) buf[m + 1] = extra[i][m]; + return count[i] + 1; } /* ---------------------------------------------------------------------- @@ -119,7 +117,7 @@ int FixReadRestart::pack_exchange(int i, double *buf) int FixReadRestart::unpack_exchange(int nlocal, double *buf) { - count[nlocal] = static_cast (buf[0]); - for (int m = 0; m < count[nlocal]; m++) extra[nlocal][m] = buf[m+1]; - return count[nlocal]+1; + count[nlocal] = static_cast(buf[0]); + for (int m = 0; m < count[nlocal]; m++) extra[nlocal][m] = buf[m + 1]; + return count[nlocal] + 1; } diff --git a/src/fix_store_force.cpp b/src/fix_store_force.cpp index b6e2f4d8a1..3ca4c5e69b 100644 --- a/src/fix_store_force.cpp +++ b/src/fix_store_force.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -26,25 +25,23 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixStoreForce::FixStoreForce(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), - foriginal(nullptr) + Fix(lmp, narg, arg), foriginal(nullptr) { - if (narg < 3) error->all(FLERR,"Illegal fix store/force command"); + if (narg < 3) error->all(FLERR, "Illegal fix store/force command"); peratom_flag = 1; size_peratom_cols = 3; peratom_freq = 1; nmax = atom->nmax; - memory->create(foriginal,nmax,3,"store/force:foriginal"); + memory->create(foriginal, nmax, 3, "store/force:foriginal"); array_atom = foriginal; // zero the array since dump may access it on timestep 0 // zero the array since a variable may access it before first run int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) - foriginal[i][0] = foriginal[i][1] = foriginal[i][2] = 0.0; + for (int i = 0; i < nlocal; i++) foriginal[i][0] = foriginal[i][1] = foriginal[i][2] = 0.0; } /* ---------------------------------------------------------------------- */ @@ -69,7 +66,7 @@ int FixStoreForce::setmask() void FixStoreForce::init() { - if (utils::strmatch(update->integrate_style,"^respa")) + if (utils::strmatch(update->integrate_style, "^respa")) nlevels_respa = (dynamic_cast(update->integrate))->nlevels; } @@ -77,12 +74,12 @@ void FixStoreForce::init() void FixStoreForce::setup(int vflag) { - if (utils::strmatch(update->integrate_style,"^verlet")) + if (utils::strmatch(update->integrate_style, "^verlet")) post_force(vflag); else { - (dynamic_cast(update->integrate))->copy_flevel_f(nlevels_respa-1); - post_force_respa(vflag,nlevels_respa-1,0); - (dynamic_cast(update->integrate))->copy_f_flevel(nlevels_respa-1); + (dynamic_cast(update->integrate))->copy_flevel_f(nlevels_respa - 1); + post_force_respa(vflag, nlevels_respa - 1, 0); + (dynamic_cast(update->integrate))->copy_f_flevel(nlevels_respa - 1); } } @@ -100,7 +97,7 @@ void FixStoreForce::post_force(int /*vflag*/) if (atom->nmax > nmax) { nmax = atom->nmax; memory->destroy(foriginal); - memory->create(foriginal,nmax,3,"store/force:foriginal"); + memory->create(foriginal, nmax, 3, "store/force:foriginal"); array_atom = foriginal; } @@ -113,14 +110,15 @@ void FixStoreForce::post_force(int /*vflag*/) foriginal[i][0] = f[i][0]; foriginal[i][1] = f[i][1]; foriginal[i][2] = f[i][2]; - } else foriginal[i][0] = foriginal[i][1] = foriginal[i][2] = 0.0; + } else + foriginal[i][0] = foriginal[i][1] = foriginal[i][2] = 0.0; } /* ---------------------------------------------------------------------- */ void FixStoreForce::post_force_respa(int vflag, int ilevel, int /*iloop*/) { - if (ilevel == nlevels_respa-1) post_force(vflag); + if (ilevel == nlevels_respa - 1) post_force(vflag); } /* ---------------------------------------------------------------------- */ @@ -136,6 +134,6 @@ void FixStoreForce::min_post_force(int vflag) double FixStoreForce::memory_usage() { - double bytes = (double)atom->nmax*3 * sizeof(double); + double bytes = (double) atom->nmax * 3 * sizeof(double); return bytes; } diff --git a/src/fix_update_special_bonds.cpp b/src/fix_update_special_bonds.cpp index 1c2f91f06b..dd12265e5d 100644 --- a/src/fix_update_special_bonds.cpp +++ b/src/fix_update_special_bonds.cpp @@ -72,6 +72,9 @@ void FixUpdateSpecialBonds::setup(int /*vflag*/) force->special_coul[3] != 1.0) error->all(FLERR, "Fix update/special/bonds requires special Coulomb weights = 1,1,1"); // Implies neighbor->special_flag = [X, 2, 1, 1] + + if (utils::strmatch(force->pair_style, "^hybrid")) + error->all(FLERR, "Cannot use fix update/special/bonds with hybrid pair styles"); } /* ---------------------------------------------------------------------- diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp index fb0b38f264..0305ccee5a 100644 --- a/src/fix_viscous.cpp +++ b/src/fix_viscous.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -26,31 +25,29 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixViscous::FixViscous(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), - gamma(nullptr) +FixViscous::FixViscous(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), gamma(nullptr) { dynamic_group_allow = 1; - if (narg < 4) error->all(FLERR,"Illegal fix viscous command"); + if (narg < 4) error->all(FLERR, "Illegal fix viscous command"); - double gamma_one = utils::numeric(FLERR,arg[3],false,lmp); - gamma = new double[atom->ntypes+1]; + double gamma_one = utils::numeric(FLERR, arg[3], false, lmp); + gamma = new double[atom->ntypes + 1]; for (int i = 1; i <= atom->ntypes; i++) gamma[i] = gamma_one; // optional args int iarg = 4; while (iarg < narg) { - if (strcmp(arg[iarg],"scale") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal fix viscous command"); - int itype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - double scale = utils::numeric(FLERR,arg[iarg+2],false,lmp); - if (itype <= 0 || itype > atom->ntypes) - error->all(FLERR,"Illegal fix viscous command"); + if (strcmp(arg[iarg], "scale") == 0) { + if (iarg + 3 > narg) error->all(FLERR, "Illegal fix viscous command"); + int itype = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + double scale = utils::numeric(FLERR, arg[iarg + 2], false, lmp); + if (itype <= 0 || itype > atom->ntypes) error->all(FLERR, "Illegal fix viscous command"); gamma[itype] = gamma_one * scale; iarg += 3; - } else error->all(FLERR,"Illegal fix viscous command"); + } else + error->all(FLERR, "Illegal fix viscous command"); } respa_level_support = 1; @@ -63,7 +60,7 @@ FixViscous::~FixViscous() { if (copymode) return; - delete [] gamma; + delete[] gamma; } /* ---------------------------------------------------------------------- */ @@ -83,9 +80,9 @@ void FixViscous::init() { int max_respa = 0; - if (utils::strmatch(update->integrate_style,"^respa")) { - ilevel_respa = max_respa = (dynamic_cast(update->integrate))->nlevels-1; - if (respa_level >= 0) ilevel_respa = MIN(respa_level,max_respa); + if (utils::strmatch(update->integrate_style, "^respa")) { + ilevel_respa = max_respa = (dynamic_cast(update->integrate))->nlevels - 1; + if (respa_level >= 0) ilevel_respa = MIN(respa_level, max_respa); } } @@ -93,11 +90,11 @@ void FixViscous::init() void FixViscous::setup(int vflag) { - if (utils::strmatch(update->integrate_style,"^verlet")) + if (utils::strmatch(update->integrate_style, "^verlet")) post_force(vflag); else { (dynamic_cast(update->integrate))->copy_flevel_f(ilevel_respa); - post_force_respa(vflag,ilevel_respa,0); + post_force_respa(vflag, ilevel_respa, 0); (dynamic_cast(update->integrate))->copy_f_flevel(ilevel_respa); } } @@ -128,9 +125,9 @@ void FixViscous::post_force(int /*vflag*/) for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { drag = gamma[type[i]]; - f[i][0] -= drag*v[i][0]; - f[i][1] -= drag*v[i][1]; - f[i][2] -= drag*v[i][2]; + f[i][0] -= drag * v[i][0]; + f[i][1] -= drag * v[i][1]; + f[i][2] -= drag * v[i][2]; } } diff --git a/src/fix_wall_lj1043.cpp b/src/fix_wall_lj1043.cpp index dd6b5122f0..b44970677e 100644 --- a/src/fix_wall_lj1043.cpp +++ b/src/fix_wall_lj1043.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -17,17 +16,20 @@ ------------------------------------------------------------------------- */ #include "fix_wall_lj1043.h" -#include + #include "atom.h" #include "math_const.h" +#include "math_special.h" + +#include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::MY_2PI; +using MathSpecial::powint; /* ---------------------------------------------------------------------- */ -FixWallLJ1043::FixWallLJ1043(LAMMPS *lmp, int narg, char **arg) : - FixWall(lmp, narg, arg) +FixWallLJ1043::FixWallLJ1043(LAMMPS *lmp, int narg, char **arg) : FixWall(lmp, narg, arg) { dynamic_group_allow = 1; } @@ -36,26 +38,26 @@ FixWallLJ1043::FixWallLJ1043(LAMMPS *lmp, int narg, char **arg) : void FixWallLJ1043::precompute(int m) { - coeff1[m] = MY_2PI * 2.0/5.0 * epsilon[m] * pow(sigma[m],10.0); - coeff2[m] = MY_2PI * epsilon[m] * pow(sigma[m],4.0); - coeff3[m] = MY_2PI * pow(2.0,1/2.0) / 3 * epsilon[m] * pow(sigma[m],3.0); - coeff4[m] = 0.61 / pow(2.0,1/2.0) * sigma[m]; + coeff1[m] = MY_2PI * 2.0 / 5.0 * epsilon[m] * powint(sigma[m], 10); + coeff2[m] = MY_2PI * epsilon[m] * powint(sigma[m], 4); + coeff3[m] = MY_2PI * pow(2.0, 1 / 2.0) / 3 * epsilon[m] * powint(sigma[m], 3); + coeff4[m] = 0.61 / pow(2.0, 1 / 2.0) * sigma[m]; coeff5[m] = coeff1[m] * 10.0; coeff6[m] = coeff2[m] * 4.0; coeff7[m] = coeff3[m] * 3.0; - double rinv = 1.0/cutoff[m]; - double r2inv = rinv*rinv; - double r4inv = r2inv*r2inv; - offset[m] = coeff1[m]*r4inv*r4inv*r2inv - coeff2[m]*r4inv - - coeff3[m]*pow(cutoff[m]+coeff4[m],-3.0); + double rinv = 1.0 / cutoff[m]; + double r2inv = rinv * rinv; + double r4inv = r2inv * r2inv; + offset[m] = coeff1[m] * r4inv * r4inv * r2inv - coeff2[m] * r4inv - + coeff3[m] * powint(cutoff[m] + coeff4[m], -3); } /* ---------------------------------------------------------------------- */ void FixWallLJ1043::wall_particle(int m, int which, double coord) { - double delta,rinv,r2inv,r4inv,r10inv,fwall; + double delta, rinv, r2inv, r4inv, r10inv, fwall; double vn; double **x = atom->x; @@ -69,25 +71,30 @@ void FixWallLJ1043::wall_particle(int m, int which, double coord) for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (side < 0) delta = x[i][dim] - coord; - else delta = coord - x[i][dim]; + if (side < 0) + delta = x[i][dim] - coord; + else + delta = coord - x[i][dim]; if (delta <= 0.0) continue; if (delta > cutoff[m]) continue; - rinv = 1.0/delta; - r2inv = rinv*rinv; - r4inv = r2inv*r2inv; - r10inv = r4inv*r4inv*r2inv; + rinv = 1.0 / delta; + r2inv = rinv * rinv; + r4inv = r2inv * r2inv; + r10inv = r4inv * r4inv * r2inv; - fwall = side * (coeff5[m]*r10inv*rinv - coeff6[m]*r4inv*rinv - - coeff7[m]*pow(delta+coeff4[m],-4.0)); + fwall = side * + (coeff5[m] * r10inv * rinv - coeff6[m] * r4inv * rinv - + coeff7[m] * powint(delta + coeff4[m], -4)); f[i][dim] -= fwall; - ewall[0] += coeff1[m]*r10inv - coeff2[m]*r4inv - - coeff3[m]*pow(delta+coeff4[m],-3.0) - offset[m]; - ewall[m+1] += fwall; + ewall[0] += coeff1[m] * r10inv - coeff2[m] * r4inv - + coeff3[m] * powint(delta + coeff4[m], -3) - offset[m]; + ewall[m + 1] += fwall; if (evflag) { - if (side < 0) vn = -fwall*delta; - else vn = fwall*delta; + if (side < 0) + vn = -fwall * delta; + else + vn = fwall * delta; v_tally(dim, i, vn); } } diff --git a/src/fix_wall_lj126.cpp b/src/fix_wall_lj126.cpp index f7458448be..f0f7750edb 100644 --- a/src/fix_wall_lj126.cpp +++ b/src/fix_wall_lj126.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -13,16 +12,19 @@ ------------------------------------------------------------------------- */ #include "fix_wall_lj126.h" -#include + #include "atom.h" #include "error.h" +#include "math_special.h" + +#include using namespace LAMMPS_NS; +using MathSpecial::powint; /* ---------------------------------------------------------------------- */ -FixWallLJ126::FixWallLJ126(LAMMPS *lmp, int narg, char **arg) : - FixWall(lmp, narg, arg) +FixWallLJ126::FixWallLJ126(LAMMPS *lmp, int narg, char **arg) : FixWall(lmp, narg, arg) { dynamic_group_allow = 1; } @@ -31,14 +33,14 @@ FixWallLJ126::FixWallLJ126(LAMMPS *lmp, int narg, char **arg) : void FixWallLJ126::precompute(int m) { - coeff1[m] = 48.0 * epsilon[m] * pow(sigma[m],12.0); - coeff2[m] = 24.0 * epsilon[m] * pow(sigma[m],6.0); - coeff3[m] = 4.0 * epsilon[m] * pow(sigma[m],12.0); - coeff4[m] = 4.0 * epsilon[m] * pow(sigma[m],6.0); + coeff1[m] = 48.0 * epsilon[m] * powint(sigma[m], 12); + coeff2[m] = 24.0 * epsilon[m] * powint(sigma[m], 6); + coeff3[m] = 4.0 * epsilon[m] * powint(sigma[m], 12); + coeff4[m] = 4.0 * epsilon[m] * powint(sigma[m], 6); - double r2inv = 1.0/(cutoff[m]*cutoff[m]); - double r6inv = r2inv*r2inv*r2inv; - offset[m] = r6inv*(coeff3[m]*r6inv - coeff4[m]); + double r2inv = 1.0 / (cutoff[m] * cutoff[m]); + double r6inv = r2inv * r2inv * r2inv; + offset[m] = r6inv * (coeff3[m] * r6inv - coeff4[m]); } /* ---------------------------------------------------------------------- @@ -50,7 +52,7 @@ void FixWallLJ126::precompute(int m) void FixWallLJ126::wall_particle(int m, int which, double coord) { - double delta,rinv,r2inv,r6inv,fwall; + double delta, rinv, r2inv, r6inv, fwall; double vn; double **x = atom->x; @@ -66,27 +68,31 @@ void FixWallLJ126::wall_particle(int m, int which, double coord) for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (side < 0) delta = x[i][dim] - coord; - else delta = coord - x[i][dim]; + if (side < 0) + delta = x[i][dim] - coord; + else + delta = coord - x[i][dim]; if (delta >= cutoff[m]) continue; if (delta <= 0.0) { onflag = 1; continue; } - rinv = 1.0/delta; - r2inv = rinv*rinv; - r6inv = r2inv*r2inv*r2inv; - fwall = side * r6inv*(coeff1[m]*r6inv - coeff2[m]) * rinv; + rinv = 1.0 / delta; + r2inv = rinv * rinv; + r6inv = r2inv * r2inv * r2inv; + fwall = side * r6inv * (coeff1[m] * r6inv - coeff2[m]) * rinv; f[i][dim] -= fwall; - ewall[0] += r6inv*(coeff3[m]*r6inv - coeff4[m]) - offset[m]; - ewall[m+1] += fwall; + ewall[0] += r6inv * (coeff3[m] * r6inv - coeff4[m]) - offset[m]; + ewall[m + 1] += fwall; if (evflag) { - if (side < 0) vn = -fwall*delta; - else vn = fwall*delta; + if (side < 0) + vn = -fwall * delta; + else + vn = fwall * delta; v_tally(dim, i, vn); } } - if (onflag) error->one(FLERR,"Particle on or inside fix wall surface"); + if (onflag) error->one(FLERR, "Particle on or inside fix wall surface"); } diff --git a/src/fix_wall_lj93.cpp b/src/fix_wall_lj93.cpp index 7c4db056f9..c0c5e86ce3 100644 --- a/src/fix_wall_lj93.cpp +++ b/src/fix_wall_lj93.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -13,16 +12,19 @@ ------------------------------------------------------------------------- */ #include "fix_wall_lj93.h" -#include + #include "atom.h" #include "error.h" +#include "math_special.h" + +#include using namespace LAMMPS_NS; +using MathSpecial::powint; /* ---------------------------------------------------------------------- */ -FixWallLJ93::FixWallLJ93(LAMMPS *lmp, int narg, char **arg) : - FixWall(lmp, narg, arg) +FixWallLJ93::FixWallLJ93(LAMMPS *lmp, int narg, char **arg) : FixWall(lmp, narg, arg) { dynamic_group_allow = 1; } @@ -31,15 +33,15 @@ FixWallLJ93::FixWallLJ93(LAMMPS *lmp, int narg, char **arg) : void FixWallLJ93::precompute(int m) { - coeff1[m] = 6.0/5.0 * epsilon[m] * pow(sigma[m],9.0); - coeff2[m] = 3.0 * epsilon[m] * pow(sigma[m],3.0); - coeff3[m] = 2.0/15.0 * epsilon[m] * pow(sigma[m],9.0); - coeff4[m] = epsilon[m] * pow(sigma[m],3.0); + coeff1[m] = 6.0 / 5.0 * epsilon[m] * powint(sigma[m], 9); + coeff2[m] = 3.0 * epsilon[m] * powint(sigma[m], 3); + coeff3[m] = 2.0 / 15.0 * epsilon[m] * powint(sigma[m], 9); + coeff4[m] = epsilon[m] * powint(sigma[m], 3); - double rinv = 1.0/cutoff[m]; - double r2inv = rinv*rinv; - double r4inv = r2inv*r2inv; - offset[m] = coeff3[m]*r4inv*r4inv*rinv - coeff4[m]*r2inv*rinv; + double rinv = 1.0 / cutoff[m]; + double r2inv = rinv * rinv; + double r4inv = r2inv * r2inv; + offset[m] = coeff3[m] * r4inv * r4inv * rinv - coeff4[m] * r2inv * rinv; } /* ---------------------------------------------------------------------- @@ -51,7 +53,7 @@ void FixWallLJ93::precompute(int m) void FixWallLJ93::wall_particle(int m, int which, double coord) { - double delta,rinv,r2inv,r4inv,r10inv,fwall; + double delta, rinv, r2inv, r4inv, r10inv, fwall; double vn; double **x = atom->x; @@ -67,29 +69,32 @@ void FixWallLJ93::wall_particle(int m, int which, double coord) for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (side < 0) delta = x[i][dim] - coord; - else delta = coord - x[i][dim]; + if (side < 0) + delta = x[i][dim] - coord; + else + delta = coord - x[i][dim]; if (delta >= cutoff[m]) continue; if (delta <= 0.0) { onflag = 1; continue; } - rinv = 1.0/delta; - r2inv = rinv*rinv; - r4inv = r2inv*r2inv; - r10inv = r4inv*r4inv*r2inv; - fwall = side * (coeff1[m]*r10inv - coeff2[m]*r4inv); + rinv = 1.0 / delta; + r2inv = rinv * rinv; + r4inv = r2inv * r2inv; + r10inv = r4inv * r4inv * r2inv; + fwall = side * (coeff1[m] * r10inv - coeff2[m] * r4inv); f[i][dim] -= fwall; - ewall[0] += coeff3[m]*r4inv*r4inv*rinv - - coeff4[m]*r2inv*rinv - offset[m]; - ewall[m+1] += fwall; + ewall[0] += coeff3[m] * r4inv * r4inv * rinv - coeff4[m] * r2inv * rinv - offset[m]; + ewall[m + 1] += fwall; if (evflag) { - if (side < 0) vn = -fwall*delta; - else vn = fwall*delta; + if (side < 0) + vn = -fwall * delta; + else + vn = fwall * delta; v_tally(dim, i, vn); } } - if (onflag) error->one(FLERR,"Particle on or inside fix wall surface"); + if (onflag) error->one(FLERR, "Particle on or inside fix wall surface"); } diff --git a/src/fmt/core.h b/src/fmt/core.h index 0634f94412..86d60485f2 100644 --- a/src/fmt/core.h +++ b/src/fmt/core.h @@ -1742,7 +1742,14 @@ constexpr auto encode_types() -> unsigned long long { template FMT_CONSTEXPR FMT_INLINE auto make_value(T&& val) -> value { +#if FMT_GCC_VERSION && FMT_GCC_VERSION >= 1300 +# pragma GCC diagnostic push +# pragma GCC diagnostic ignored "-Wdangling-reference" const auto& arg = arg_mapper().map(FMT_FORWARD(val)); +# pragma GCC diagnostic pop +#else + const auto& arg = arg_mapper().map(FMT_FORWARD(val)); +#endif constexpr bool formattable_char = !std::is_same::value; diff --git a/src/improper_zero.cpp b/src/improper_zero.cpp index 3a80cbeb72..e8497795ae 100644 --- a/src/improper_zero.cpp +++ b/src/improper_zero.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -37,28 +36,27 @@ ImproperZero::ImproperZero(LAMMPS *lmp) : Improper(lmp), coeffflag(1) ImproperZero::~ImproperZero() { - if (allocated && !copymode) { - memory->destroy(setflag); - } + if (allocated && !copymode) memory->destroy(setflag); } /* ---------------------------------------------------------------------- */ void ImproperZero::compute(int eflag, int vflag) { - ev_init(eflag,vflag); + ev_init(eflag, vflag); } /* ---------------------------------------------------------------------- */ void ImproperZero::settings(int narg, char **arg) { - if ((narg != 0) && (narg != 1)) - error->all(FLERR,"Illegal improper_style command"); + if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal improper_style command"); if (narg == 1) { - if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0; - else error->all(FLERR,"Illegal improper_style command"); + if (strcmp("nocoeff", arg[0]) == 0) + coeffflag = 0; + else + error->all(FLERR, "Illegal improper_style command"); } } @@ -69,7 +67,7 @@ void ImproperZero::allocate() allocated = 1; int n = atom->nimpropertypes; - memory->create(setflag,n+1,"improper:setflag"); + memory->create(setflag, n + 1, "improper:setflag"); for (int i = 1; i <= n; i++) setflag[i] = 0; } @@ -80,12 +78,12 @@ void ImproperZero::allocate() void ImproperZero::coeff(int narg, char **arg) { if ((narg < 1) || (coeffflag && narg > 1)) - error->all(FLERR,"Incorrect args for improper coefficients"); + error->all(FLERR, "Incorrect args for improper coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nimpropertypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nimpropertypes, ilo, ihi, error); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -93,7 +91,7 @@ void ImproperZero::coeff(int narg, char **arg) count++; } - if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for improper coefficients"); } /* ---------------------------------------------------------------------- @@ -116,8 +114,7 @@ void ImproperZero::read_restart(FILE * /*fp*/) proc 0 writes to data file ------------------------------------------------------------------------- */ -void ImproperZero::write_data(FILE *fp) { - for (int i = 1; i <= atom->nimpropertypes; i++) - fprintf(fp,"%d\n",i); +void ImproperZero::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->nimpropertypes; i++) fprintf(fp, "%d\n", i); } - diff --git a/src/input.cpp b/src/input.cpp index ef0433dc99..1dc2b00ebc 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -607,7 +607,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag) paren_count = 0; i = 0; - while (var[i] != '\0' && !(var[i] == ')' && paren_count == 0)) { + while (var[i] != '\0' && (var[i] != ')' || paren_count != 0)) { switch (var[i]) { case '(': paren_count++; break; case ')': paren_count--; break; diff --git a/src/lammps.cpp b/src/lammps.cpp index faf91ff0c2..1c7d12f79c 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -957,6 +957,7 @@ void LAMMPS::destroy() #if defined(LMP_PLUGIN) plugin_clear(this); #endif + delete update; update = nullptr; diff --git a/src/lmptype.h b/src/lmptype.h index bf56d07d77..ecd6ee5761 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -95,6 +95,7 @@ typedef int64_t bigint; #define MAXSMALLINT INT_MAX #define MAXTAGINT INT_MAX #define MAXBIGINT INT64_MAX +#define MAXDOUBLEINT 9007199254740992 // 2^53 #define MPI_LMP_TAGINT MPI_INT #define MPI_LMP_IMAGEINT MPI_INT @@ -132,6 +133,7 @@ typedef int64_t bigint; #define MAXSMALLINT INT_MAX #define MAXTAGINT INT64_MAX #define MAXBIGINT INT64_MAX +#define MAXDOUBLEINT 9007199254740992 // 2^53 #define MPI_LMP_TAGINT MPI_LL #define MPI_LMP_IMAGEINT MPI_LL @@ -168,6 +170,7 @@ typedef int bigint; #define MAXSMALLINT INT_MAX #define MAXTAGINT INT_MAX #define MAXBIGINT INT_MAX +#define MAXDOUBLEINT INT_MAX #define MPI_LMP_TAGINT MPI_INT #define MPI_LMP_IMAGEINT MPI_INT diff --git a/src/math_eigen.cpp b/src/math_eigen.cpp index 967739ded9..65c3fa806a 100644 --- a/src/math_eigen.cpp +++ b/src/math_eigen.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -23,23 +22,23 @@ #include #include -using std::vector; using std::array; +using std::vector; using namespace MathEigen; // Special case: 3x3 matrices -typedef Jacobi Jacobi_v1; -typedef Jacobi Jacobi_v2; +typedef Jacobi Jacobi_v1; +typedef Jacobi Jacobi_v2; int MathEigen::jacobi3(double const mat[3][3], double *eval, double evec[3][3]) { // make copy of const matrix - double mat_cpy[3][3] = { {mat[0][0], mat[0][1], mat[0][2]}, - {mat[1][0], mat[1][1], mat[1][2]}, - {mat[2][0], mat[2][1], mat[2][2]} }; - double *M[3] = { &(mat_cpy[0][0]), &(mat_cpy[1][0]), &(mat_cpy[2][0]) }; + double mat_cpy[3][3] = {{mat[0][0], mat[0][1], mat[0][2]}, + {mat[1][0], mat[1][1], mat[1][2]}, + {mat[2][0], mat[2][1], mat[2][2]}}; + double *M[3] = {&(mat_cpy[0][0]), &(mat_cpy[1][0]), &(mat_cpy[2][0])}; int midx[3]; // create instance of generic Jacobi class and get eigenvalues and -vectors @@ -49,21 +48,20 @@ int MathEigen::jacobi3(double const mat[3][3], double *eval, double evec[3][3]) // transpose the evec matrix - for (int i=0; i<3; i++) - for (int j=i+1; j<3; j++) - std::swap(evec[i][j], evec[j][i]); + for (int i = 0; i < 3; i++) + for (int j = i + 1; j < 3; j++) std::swap(evec[i][j], evec[j][i]); return ierror; } -int MathEigen::jacobi3(double const* const* mat, double *eval, double **evec) +int MathEigen::jacobi3(double const *const *mat, double *eval, double **evec) { // make copy of const matrix - double mat_cpy[3][3] = { {mat[0][0], mat[0][1], mat[0][2]}, - {mat[1][0], mat[1][1], mat[1][2]}, - {mat[2][0], mat[2][1], mat[2][2]} }; - double *M[3] = { &(mat_cpy[0][0]), &(mat_cpy[1][0]), &(mat_cpy[2][0]) }; + double mat_cpy[3][3] = {{mat[0][0], mat[0][1], mat[0][2]}, + {mat[1][0], mat[1][1], mat[1][2]}, + {mat[2][0], mat[2][1], mat[2][2]}}; + double *M[3] = {&(mat_cpy[0][0]), &(mat_cpy[1][0]), &(mat_cpy[2][0])}; int midx[3]; // create instance of generic Jacobi class and get eigenvalues and -vectors @@ -73,9 +71,8 @@ int MathEigen::jacobi3(double const* const* mat, double *eval, double **evec) // transpose the evec matrix - for (int i=0; i<3; i++) - for (int j=i+1; j<3; j++) - std::swap(evec[i][j], evec[j][i]); + for (int i = 0; i < 3; i++) + for (int j = i + 1; j < 3; j++) std::swap(evec[i][j], evec[j][i]); return ierror; } diff --git a/src/memory.cpp b/src/memory.cpp index c2d8163ece..84f052e447 100644 --- a/src/memory.cpp +++ b/src/memory.cpp @@ -16,8 +16,7 @@ #include "error.h" -#if defined(LMP_INTEL) && \ - ((defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER))) +#if defined(LMP_INTEL) && ((defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER))) #ifndef LMP_INTEL_NO_TBB #define LMP_USE_TBB_ALLOCATOR #include "tbb/scalable_allocator.h" @@ -63,8 +62,7 @@ void *Memory::smalloc(bigint nbytes, const char *name) void *ptr = malloc(nbytes); #endif if (ptr == nullptr) - error->one(FLERR,"Failed to allocate {} bytes for array {}", - nbytes,name); + error->one(FLERR,"Failed to allocate {} bytes for array {}", nbytes,name); return ptr; } @@ -127,6 +125,5 @@ void Memory::sfree(void *ptr) void Memory::fail(const char *name) { - error->one(FLERR,"Cannot create/grow a vector/array of " - "pointers for {}",name); + error->one(FLERR,"Cannot create/grow a vector/array of pointers for {}",name); } diff --git a/src/min_sd.cpp b/src/min_sd.cpp index f8e9c44794..b190c78575 100644 --- a/src/min_sd.cpp +++ b/src/min_sd.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -37,9 +36,9 @@ MinSD::MinSD(LAMMPS *lmp) : MinLineSearch(lmp) {} int MinSD::iterate(int maxiter) { - int i,m,n,fail,ntimestep; + int i, m, n, fail, ntimestep; double fdotf; - double *fatom,*hatom; + double *fatom, *hatom; // initialize working vectors @@ -56,8 +55,7 @@ int MinSD::iterate(int maxiter) for (int iter = 0; iter < maxiter; iter++) { - if (timer->check_timeout(niter)) - return TIMEOUT; + if (timer->check_timeout(niter)) return TIMEOUT; ntimestep = ++update->ntimestep; niter++; @@ -66,7 +64,7 @@ int MinSD::iterate(int maxiter) // h = downhill gradient direction eprevious = ecurrent; - fail = (this->*linemin)(ecurrent,alpha_final); + fail = (this->*linemin)(ecurrent, alpha_final); if (fail) return fail; // function evaluation criterion @@ -75,19 +73,23 @@ int MinSD::iterate(int maxiter) // energy tolerance criterion - if (fabs(ecurrent-eprevious) < - update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) + if (fabs(ecurrent - eprevious) < + update->etol * 0.5 * (fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) return ETOL; // force tolerance criterion fdotf = 0.0; if (update->ftol > 0.0) { - if (normstyle == MAX) fdotf = fnorm_max(); // max force norm - else if (normstyle == INF) fdotf = fnorm_inf(); // infinite force norm - else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm - else error->all(FLERR,"Illegal min_modify command"); - if (fdotf < update->ftol*update->ftol) return FTOL; + if (normstyle == MAX) + fdotf = fnorm_max(); // max force norm + else if (normstyle == INF) + fdotf = fnorm_inf(); // infinite force norm + else if (normstyle == TWO) + fdotf = fnorm_sqr(); // Euclidean force 2-norm + else + error->all(FLERR, "Illegal min_modify command"); + if (fdotf < update->ftol * update->ftol) return FTOL; } // set new search direction h to f = -Grad(x) diff --git a/src/modify.cpp b/src/modify.cpp index bd62b03597..d0656d3895 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -80,6 +80,7 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp) list_timeflag = nullptr; + restart_pbc_any = 0; nfix_restart_global = 0; id_restart_global = style_restart_global = nullptr; state_restart_global = nullptr; @@ -1084,7 +1085,7 @@ int Modify::find_fix(const std::string &id) { if (id.empty()) return -1; for (int ifix = 0; ifix < nfix; ifix++) - if (id == fix[ifix]->id) return ifix; + if (fix[ifix] && (id == fix[ifix]->id)) return ifix; return -1; } @@ -1097,7 +1098,7 @@ Fix *Modify::get_fix_by_id(const std::string &id) const { if (id.empty()) return nullptr; for (int ifix = 0; ifix < nfix; ifix++) - if (id == fix[ifix]->id) return fix[ifix]; + if (fix[ifix] && (id == fix[ifix]->id)) return fix[ifix]; return nullptr; } @@ -1111,9 +1112,9 @@ const std::vector Modify::get_fix_by_style(const std::string &style) cons std::vector matches; if (style.empty()) return matches; - for (int ifix = 0; ifix < nfix; ifix++) - if (utils::strmatch(fix[ifix]->style, style)) matches.push_back(fix[ifix]); - + for (int ifix = 0; ifix < nfix; ifix++) { + if (fix[ifix] && utils::strmatch(fix[ifix]->style, style)) matches.push_back(fix[ifix]); + } return matches; } @@ -1348,7 +1349,7 @@ int Modify::find_compute(const std::string &id) { if (id.empty()) return -1; for (int icompute = 0; icompute < ncompute; icompute++) - if (id == compute[icompute]->id) return icompute; + if (compute[icompute] && (id == compute[icompute]->id)) return icompute; return -1; } @@ -1361,7 +1362,7 @@ Compute *Modify::get_compute_by_id(const std::string &id) const { if (id.empty()) return nullptr; for (int icompute = 0; icompute < ncompute; icompute++) - if (id == compute[icompute]->id) return compute[icompute]; + if (compute[icompute] && (id == compute[icompute]->id)) return compute[icompute]; return nullptr; } @@ -1375,9 +1376,10 @@ const std::vector Modify::get_compute_by_style(const std::string &sty std::vector matches; if (style.empty()) return matches; - for (int icompute = 0; icompute < ncompute; icompute++) - if (utils::strmatch(compute[icompute]->style, style)) matches.push_back(compute[icompute]); - + for (int icompute = 0; icompute < ncompute; icompute++) { + if (compute[icompute] && utils::strmatch(compute[icompute]->style, style)) + matches.push_back(compute[icompute]); + } return matches; } diff --git a/src/modify.h b/src/modify.h index 7a3f54c277..6ca4b4ad26 100644 --- a/src/modify.h +++ b/src/modify.h @@ -69,6 +69,7 @@ class Modify : protected Pointers { virtual void pre_reverse(int, int); virtual void post_force(int); virtual void final_integrate(); + virtual void fused_integrate(int) {} virtual void end_of_step(); virtual double energy_couple(); virtual double energy_global(); diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 3228f29fd9..006101da64 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -95,6 +95,16 @@ static const char cite_neigh_multi[] = " Detection Applied to Investigate the Quasi-Static Limit},\n" " journal = {Computational Particle Mechanics},\n" " year = {2020}\n" + "@article{Monti2022,\n" + " author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, \n" + " Ishan and Silbert, Leonardo E. and Grest, Gary S. \n" + " and Lechman, Jeremy B.},\n" + " title = {Large-scale frictionless jamming with power-law particle \n" + " size distributions},\n" + " journal = {Phys. Rev. E},\n" + " volume = {106}\n" + " issue = {3}\n" + " year = {2022}\n" "}\n\n"; // template for factory functions: diff --git a/src/npair_full_bin.cpp b/src/npair_full_bin.cpp index 152033cdc1..47e0943221 100644 --- a/src/npair_full_bin.cpp +++ b/src/npair_full_bin.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -13,13 +12,14 @@ ------------------------------------------------------------------------- */ #include "npair_full_bin.h" -#include "neigh_list.h" + #include "atom.h" #include "atom_vec.h" -#include "molecule.h" #include "domain.h" -#include "my_page.h" #include "error.h" +#include "molecule.h" +#include "my_page.h" +#include "neigh_list.h" using namespace LAMMPS_NS; @@ -34,9 +34,9 @@ NPairFullBin::NPairFullBin(LAMMPS *lmp) : NPair(lmp) {} void NPairFullBin::build(NeighList *list) { - int i,j,k,n,itype,jtype,ibin,which,imol,iatom,moltemplate; + int i, j, k, n, itype, jtype, ibin, which, imol, iatom, moltemplate; tagint tagprev; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq; int *neighptr; double **x = atom->x; @@ -52,8 +52,10 @@ void NPairFullBin::build(NeighList *list) int *molindex = atom->molindex; int *molatom = atom->molatom; Molecule **onemols = atom->avec->onemols; - if (molecular == Atom::TEMPLATE) moltemplate = 1; - else moltemplate = 0; + if (molecular == Atom::TEMPLATE) + moltemplate = 1; + else + moltemplate = 0; int *ilist = list->ilist; int *numneigh = list->numneigh; @@ -83,31 +85,35 @@ void NPairFullBin::build(NeighList *list) ibin = atom2bin[i]; for (k = 0; k < nstencil; k++) { - for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) { + for (j = binhead[ibin + stencil[k]]; j >= 0; j = bins[j]) { if (i == j) continue; jtype = type[j]; - if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; + if (exclude && exclusion(i, j, itype, jtype, mask, molecule)) continue; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; if (rsq <= cutneighsq[itype][jtype]) { if (molecular != Atom::ATOMIC) { - if (!moltemplate) - which = find_special(special[i],nspecial[i],tag[j]); - else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], - onemols[imol]->nspecial[iatom], - tag[j]-tagprev); - else which = 0; - if (which == 0) neighptr[n++] = j; - else if (domain->minimum_image_check(delx,dely,delz)) + if (!moltemplate) { + which = find_special(special[i], nspecial[i], tag[j]); + } else if (imol >= 0) { + const auto mol = onemols[imol]; + which = find_special(mol->special[iatom], mol->nspecial[iatom], tag[j] - tagprev); + } else { + which = 0; + } + if (which == 0) neighptr[n++] = j; - else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); - } else neighptr[n++] = j; + else if (domain->minimum_image_check(delx, dely, delz)) + neighptr[n++] = j; + else if (which > 0) + neighptr[n++] = j ^ (which << SBBITS); + } else + neighptr[n++] = j; } } } @@ -116,8 +122,7 @@ void NPairFullBin::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; diff --git a/src/npair_full_nsq.cpp b/src/npair_full_nsq.cpp index 6743961d38..c4ae539622 100644 --- a/src/npair_full_nsq.cpp +++ b/src/npair_full_nsq.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -13,14 +12,15 @@ ------------------------------------------------------------------------- */ #include "npair_full_nsq.h" -#include "neigh_list.h" + #include "atom.h" #include "atom_vec.h" +#include "domain.h" +#include "error.h" #include "group.h" #include "molecule.h" -#include "domain.h" #include "my_page.h" -#include "error.h" +#include "neigh_list.h" using namespace LAMMPS_NS; @@ -35,9 +35,9 @@ NPairFullNsq::NPairFullNsq(LAMMPS *lmp) : NPair(lmp) {} void NPairFullNsq::build(NeighList *list) { - int i,j,n,itype,jtype,which,bitmask,imol,iatom,moltemplate; + int i, j, n, itype, jtype, which, bitmask, imol, iatom, moltemplate; tagint tagprev; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq; int *neighptr; double **x = atom->x; @@ -57,8 +57,10 @@ void NPairFullNsq::build(NeighList *list) int *molindex = atom->molindex; int *molatom = atom->molatom; Molecule **onemols = atom->avec->onemols; - if (molecular == Atom::TEMPLATE) moltemplate = 1; - else moltemplate = 0; + if (molecular == Atom::TEMPLATE) + moltemplate = 1; + else + moltemplate = 0; int *ilist = list->ilist; int *numneigh = list->numneigh; @@ -89,26 +91,31 @@ void NPairFullNsq::build(NeighList *list) if (includegroup && !(mask[j] & bitmask)) continue; if (i == j) continue; jtype = type[j]; - if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; + if (exclude && exclusion(i, j, itype, jtype, mask, molecule)) continue; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; if (rsq <= cutneighsq[itype][jtype]) { if (molecular != Atom::ATOMIC) { - if (!moltemplate) - which = find_special(special[i],nspecial[i],tag[j]); - else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], - onemols[imol]->nspecial[iatom], - tag[j]-tagprev); - else which = 0; - if (which == 0) neighptr[n++] = j; - else if (domain->minimum_image_check(delx,dely,delz)) + if (!moltemplate) { + which = find_special(special[i], nspecial[i], tag[j]); + } else if (imol >= 0) { + const auto mol = onemols[imol]; + which = find_special(mol->special[iatom], mol->nspecial[iatom], tag[j] - tagprev); + } else { + which = 0; + } + + if (which == 0) neighptr[n++] = j; - else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); - } else neighptr[n++] = j; + else if (domain->minimum_image_check(delx, dely, delz)) + neighptr[n++] = j; + else if (which > 0) + neighptr[n++] = j ^ (which << SBBITS); + } else + neighptr[n++] = j; } } @@ -116,8 +123,7 @@ void NPairFullNsq::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; diff --git a/src/npair_half_bin_atomonly_newton.cpp b/src/npair_half_bin_atomonly_newton.cpp index d69dba4643..316d7731fc 100644 --- a/src/npair_half_bin_atomonly_newton.cpp +++ b/src/npair_half_bin_atomonly_newton.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -23,8 +22,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NPairHalfBinAtomonlyNewton::NPairHalfBinAtomonlyNewton(LAMMPS *lmp) : - NPair(lmp) {} +NPairHalfBinAtomonlyNewton::NPairHalfBinAtomonlyNewton(LAMMPS *lmp) : NPair(lmp) {} /* ---------------------------------------------------------------------- binned neighbor list construction with full Newton's 3rd law @@ -34,8 +32,8 @@ NPairHalfBinAtomonlyNewton::NPairHalfBinAtomonlyNewton(LAMMPS *lmp) : void NPairHalfBinAtomonlyNewton::build(NeighList *list) { - int i,j,k,n,itype,jtype,ibin; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq; + int i, j, k, n, itype, jtype, ibin; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq; int *neighptr; double **x = atom->x; @@ -76,12 +74,12 @@ void NPairHalfBinAtomonlyNewton::build(NeighList *list) } jtype = type[j]; - if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; + if (exclude && exclusion(i, j, itype, jtype, mask, molecule)) continue; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; if (rsq <= cutneighsq[itype][jtype]) neighptr[n++] = j; } @@ -91,14 +89,14 @@ void NPairHalfBinAtomonlyNewton::build(NeighList *list) ibin = atom2bin[i]; for (k = 0; k < nstencil; k++) { - for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) { + for (j = binhead[ibin + stencil[k]]; j >= 0; j = bins[j]) { jtype = type[j]; - if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; + if (exclude && exclusion(i, j, itype, jtype, mask, molecule)) continue; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; if (rsq <= cutneighsq[itype][jtype]) neighptr[n++] = j; } @@ -108,8 +106,7 @@ void NPairHalfBinAtomonlyNewton::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; diff --git a/src/npair_half_bin_newtoff.cpp b/src/npair_half_bin_newtoff.cpp index 240d6e4909..09d3e2a682 100644 --- a/src/npair_half_bin_newtoff.cpp +++ b/src/npair_half_bin_newtoff.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -13,13 +12,14 @@ ------------------------------------------------------------------------- */ #include "npair_half_bin_newtoff.h" -#include "neigh_list.h" + #include "atom.h" #include "atom_vec.h" -#include "molecule.h" #include "domain.h" -#include "my_page.h" #include "error.h" +#include "molecule.h" +#include "my_page.h" +#include "neigh_list.h" using namespace LAMMPS_NS; @@ -36,9 +36,9 @@ NPairHalfBinNewtoff::NPairHalfBinNewtoff(LAMMPS *lmp) : NPair(lmp) {} void NPairHalfBinNewtoff::build(NeighList *list) { - int i,j,k,n,itype,jtype,ibin,which,imol,iatom,moltemplate; + int i, j, k, n, itype, jtype, ibin, which, imol, iatom, moltemplate; tagint tagprev; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq; int *neighptr; double **x = atom->x; @@ -54,8 +54,10 @@ void NPairHalfBinNewtoff::build(NeighList *list) int *molindex = atom->molindex; int *molatom = atom->molatom; Molecule **onemols = atom->avec->onemols; - if (molecular == Atom::TEMPLATE) moltemplate = 1; - else moltemplate = 0; + if (molecular == Atom::TEMPLATE) + moltemplate = 1; + else + moltemplate = 0; int *ilist = list->ilist; int *numneigh = list->numneigh; @@ -87,32 +89,35 @@ void NPairHalfBinNewtoff::build(NeighList *list) ibin = atom2bin[i]; for (k = 0; k < nstencil; k++) { - for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) { + for (j = binhead[ibin + stencil[k]]; j >= 0; j = bins[j]) { if (j <= i) continue; jtype = type[j]; - if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; + if (exclude && exclusion(i, j, itype, jtype, mask, molecule)) continue; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; if (rsq <= cutneighsq[itype][jtype]) { if (molecular != Atom::ATOMIC) { if (!moltemplate) - which = find_special(special[i],nspecial[i],tag[j]); + which = find_special(special[i], nspecial[i], tag[j]); else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], - onemols[imol]->nspecial[iatom], - tag[j]-tagprev); - else which = 0; - if (which == 0) neighptr[n++] = j; - else if (domain->minimum_image_check(delx,dely,delz)) + which = find_special(onemols[imol]->special[iatom], onemols[imol]->nspecial[iatom], + tag[j] - tagprev); + else + which = 0; + if (which == 0) neighptr[n++] = j; - else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); + else if (domain->minimum_image_check(delx, dely, delz)) + neighptr[n++] = j; + else if (which > 0) + neighptr[n++] = j ^ (which << SBBITS); // OLD: if (which >= 0) neighptr[n++] = j ^ (which << SBBITS); - } else neighptr[n++] = j; + } else + neighptr[n++] = j; } } } @@ -121,9 +126,7 @@ void NPairHalfBinNewtoff::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } - list->inum = inum; } diff --git a/src/npair_half_nsq_newtoff.cpp b/src/npair_half_nsq_newtoff.cpp index c08147cc06..8cc79b7013 100644 --- a/src/npair_half_nsq_newtoff.cpp +++ b/src/npair_half_nsq_newtoff.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -13,14 +12,15 @@ ------------------------------------------------------------------------- */ #include "npair_half_nsq_newtoff.h" -#include "neigh_list.h" + #include "atom.h" #include "atom_vec.h" +#include "domain.h" +#include "error.h" #include "group.h" #include "molecule.h" -#include "domain.h" #include "my_page.h" -#include "error.h" +#include "neigh_list.h" using namespace LAMMPS_NS; @@ -36,9 +36,9 @@ NPairHalfNsqNewtoff::NPairHalfNsqNewtoff(LAMMPS *lmp) : NPair(lmp) {} void NPairHalfNsqNewtoff::build(NeighList *list) { - int i,j,n,itype,jtype,which,bitmask,imol,iatom,moltemplate; + int i, j, n, itype, jtype, which, bitmask, imol, iatom, moltemplate; tagint tagprev; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq; int *neighptr; double **x = atom->x; @@ -58,8 +58,10 @@ void NPairHalfNsqNewtoff::build(NeighList *list) int *molindex = atom->molindex; int *molatom = atom->molatom; Molecule **onemols = atom->avec->onemols; - if (molecular == Atom::TEMPLATE) moltemplate = 1; - else moltemplate = 0; + if (molecular == Atom::TEMPLATE) + moltemplate = 1; + else + moltemplate = 0; int *ilist = list->ilist; int *numneigh = list->numneigh; @@ -86,30 +88,33 @@ void NPairHalfNsqNewtoff::build(NeighList *list) // loop over remaining atoms, owned and ghost // only store pair if i < j - for (j = i+1; j < nall; j++) { + for (j = i + 1; j < nall; j++) { if (includegroup && !(mask[j] & bitmask)) continue; jtype = type[j]; - if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; + if (exclude && exclusion(i, j, itype, jtype, mask, molecule)) continue; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; if (rsq <= cutneighsq[itype][jtype]) { if (molecular != Atom::ATOMIC) { if (!moltemplate) - which = find_special(special[i],nspecial[i],tag[j]); + which = find_special(special[i], nspecial[i], tag[j]); else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], - onemols[imol]->nspecial[iatom], - tag[j]-tagprev); - else which = 0; - if (which == 0) neighptr[n++] = j; - else if (domain->minimum_image_check(delx,dely,delz)) + which = find_special(onemols[imol]->special[iatom], onemols[imol]->nspecial[iatom], + tag[j] - tagprev); + else + which = 0; + if (which == 0) neighptr[n++] = j; - else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); - } else neighptr[n++] = j; + else if (domain->minimum_image_check(delx, dely, delz)) + neighptr[n++] = j; + else if (which > 0) + neighptr[n++] = j ^ (which << SBBITS); + } else + neighptr[n++] = j; } } @@ -117,9 +122,7 @@ void NPairHalfNsqNewtoff::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } - list->inum = inum; } diff --git a/src/npair_half_size_nsq_newtoff.cpp b/src/npair_half_size_nsq_newtoff.cpp index f34c9e6323..acbb4cf7dd 100644 --- a/src/npair_half_size_nsq_newtoff.cpp +++ b/src/npair_half_size_nsq_newtoff.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -18,8 +17,8 @@ #include "atom_vec.h" #include "domain.h" #include "error.h" -#include "molecule.h" #include "group.h" +#include "molecule.h" #include "my_page.h" #include "neigh_list.h" @@ -38,10 +37,10 @@ NPairHalfSizeNsqNewtoff::NPairHalfSizeNsqNewtoff(LAMMPS *lmp) : NPair(lmp) {} void NPairHalfSizeNsqNewtoff::build(NeighList *list) { - int i,j,jh,n,bitmask,which,imol,iatom,moltemplate; + int i, j, jh, n, bitmask, which, imol, iatom, moltemplate; tagint tagprev; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq; - double radi,radsum,cutsq; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq; + double radi, radsum, cutsq; int *neighptr; double **x = atom->x; @@ -62,8 +61,10 @@ void NPairHalfSizeNsqNewtoff::build(NeighList *list) int *molindex = atom->molindex; int *molatom = atom->molatom; Molecule **onemols = atom->avec->onemols; - if (molecular == Atom::TEMPLATE) moltemplate = 1; - else moltemplate = 0; + if (molecular == Atom::TEMPLATE) + moltemplate = 1; + else + moltemplate = 0; int history = list->history; int *ilist = list->ilist; @@ -92,35 +93,37 @@ void NPairHalfSizeNsqNewtoff::build(NeighList *list) // loop over remaining atoms, owned and ghost - for (j = i+1; j < nall; j++) { + for (j = i + 1; j < nall; j++) { if (includegroup && !(mask[j] & bitmask)) continue; - if (exclude && exclusion(i,j,type[i],type[j],mask,molecule)) continue; + if (exclude && exclusion(i, j, type[i], type[j], mask, molecule)) continue; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; radsum = radi + radius[j]; - cutsq = (radsum+skin) * (radsum+skin); + cutsq = (radsum + skin) * (radsum + skin); if (rsq <= cutsq) { jh = j; - if (history && rsq < radsum*radsum) - jh = jh ^ mask_history; + if (history && rsq < radsum * radsum) jh = jh ^ mask_history; if (molecular != Atom::ATOMIC) { if (!moltemplate) - which = find_special(special[i],nspecial[i],tag[j]); + which = find_special(special[i], nspecial[i], tag[j]); else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], - onemols[imol]->nspecial[iatom], - tag[j]-tagprev); - else which = 0; - if (which == 0) neighptr[n++] = jh; - else if (domain->minimum_image_check(delx,dely,delz)) + which = find_special(onemols[imol]->special[iatom], onemols[imol]->nspecial[iatom], + tag[j] - tagprev); + else + which = 0; + if (which == 0) neighptr[n++] = jh; - else if (which > 0) neighptr[n++] = jh ^ (which << SBBITS); - } else neighptr[n++] = jh; + else if (domain->minimum_image_check(delx, dely, delz)) + neighptr[n++] = jh; + else if (which > 0) + neighptr[n++] = jh ^ (which << SBBITS); + } else + neighptr[n++] = jh; } } @@ -128,9 +131,7 @@ void NPairHalfSizeNsqNewtoff::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } - list->inum = inum; } diff --git a/src/npair_halffull_newton.cpp b/src/npair_halffull_newton.cpp index 3232b79db1..407a71e614 100644 --- a/src/npair_halffull_newton.cpp +++ b/src/npair_halffull_newton.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -34,9 +33,9 @@ NPairHalffullNewton::NPairHalffullNewton(LAMMPS *lmp) : NPair(lmp) {} void NPairHalffullNewton::build(NeighList *list) { - int i,j,ii,jj,n,jnum,joriginal; - int *neighptr,*jlist; - double xtmp,ytmp,ztmp; + int i, j, ii, jj, n, jnum, joriginal; + int *neighptr, *jlist; + double xtmp, ytmp, ztmp; double **x = atom->x; int nlocal = atom->nlocal; @@ -89,9 +88,7 @@ void NPairHalffullNewton::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } - list->inum = inum; } diff --git a/src/npair_halffull_newton_trim.cpp b/src/npair_halffull_newton_trim.cpp index d52806bdfa..b7bb72c990 100644 --- a/src/npair_halffull_newton_trim.cpp +++ b/src/npair_halffull_newton_trim.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -34,10 +33,10 @@ NPairHalffullNewtonTrim::NPairHalffullNewtonTrim(LAMMPS *lmp) : NPair(lmp) {} void NPairHalffullNewtonTrim::build(NeighList *list) { - int i,j,ii,jj,n,jnum,joriginal; - int *neighptr,*jlist; - double xtmp,ytmp,ztmp; - double delx,dely,delz,rsq; + int i, j, ii, jj, n, jnum, joriginal; + int *neighptr, *jlist; + double xtmp, ytmp, ztmp; + double delx, dely, delz, rsq; double **x = atom->x; int nlocal = atom->nlocal; @@ -100,9 +99,7 @@ void NPairHalffullNewtonTrim::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } - list->inum = inum; } diff --git a/src/npair_skip.cpp b/src/npair_skip.cpp index b901611518..d9d4fa491f 100644 --- a/src/npair_skip.cpp +++ b/src/npair_skip.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -35,8 +34,8 @@ NPairSkip::NPairSkip(LAMMPS *lmp) : NPair(lmp) {} void NPairSkip::build(NeighList *list) { - int i,j,ii,jj,n,itype,jnum,joriginal; - int *neighptr,*jlist; + int i, j, ii, jj, n, itype, jnum, joriginal; + int *neighptr, *jlist; int *type = atom->type; int nlocal = atom->nlocal; @@ -86,16 +85,17 @@ void NPairSkip::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; if (list->ghost) { int num = 0; for (i = 0; i < inum; i++) - if (ilist[i] < nlocal) num++; - else break; + if (ilist[i] < nlocal) + num++; + else + break; list->inum = num; list->gnum = inum - num; } diff --git a/src/npair_skip_size_off2on.cpp b/src/npair_skip_size_off2on.cpp index 00538b68c1..f1b6d2f4fb 100644 --- a/src/npair_skip_size_off2on.cpp +++ b/src/npair_skip_size_off2on.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -33,9 +32,9 @@ NPairSkipSizeOff2on::NPairSkipSizeOff2on(LAMMPS *lmp) : NPair(lmp) {} void NPairSkipSizeOff2on::build(NeighList *list) { - int i,j,ii,jj,n,itype,jnum,joriginal; - tagint itag,jtag; - int *neighptr,*jlist; + int i, j, ii, jj, n, itype, jnum, joriginal; + tagint itag, jtag; + int *neighptr, *jlist; tagint *tag = atom->tag; int *type = atom->type; @@ -92,9 +91,7 @@ void NPairSkipSizeOff2on::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } - list->inum = inum; } diff --git a/src/nstencil_full_multi_3d.cpp b/src/nstencil_full_multi_3d.cpp index 107e3e6d13..d2d5faec62 100644 --- a/src/nstencil_full_multi_3d.cpp +++ b/src/nstencil_full_multi_3d.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -51,7 +50,6 @@ void NStencilFullMulti3d::create() int n = ncollections; double cutsq; - for (icollection = 0; icollection < n; icollection++) { for (jcollection = 0; jcollection < n; jcollection++) { if (flag_skip_multi[icollection][jcollection]) { @@ -76,9 +74,8 @@ void NStencilFullMulti3d::create() for (k = -sz; k <= sz; k++) for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (bin_distance_multi(i,j,k,bin_collection) < cutsq) - stencil_multi[icollection][jcollection][ns++] = - k*mbiny*mbinx + j*mbinx + i; + if (bin_distance_multi(i, j, k, bin_collection) < cutsq) + stencil_multi[icollection][jcollection][ns++] = k * mbiny * mbinx + j * mbinx + i; nstencil_multi[icollection][jcollection] = ns; } diff --git a/src/nstencil_half_multi_2d.cpp b/src/nstencil_half_multi_2d.cpp index e8e452d8fc..5932ccae64 100644 --- a/src/nstencil_half_multi_2d.cpp +++ b/src/nstencil_half_multi_2d.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -20,8 +19,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NStencilHalfMulti2d::NStencilHalfMulti2d(LAMMPS *lmp) : - NStencil(lmp) {} +NStencilHalfMulti2d::NStencilHalfMulti2d(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- */ @@ -37,11 +35,11 @@ void NStencilHalfMulti2d::set_stencil_properties() for (i = 0; i < n; i++) { for (j = 0; j < n; j++) { - if(cutcollectionsq[i][i] > cutcollectionsq[j][j]) continue; + if (cutcollectionsq[i][i] > cutcollectionsq[j][j]) continue; flag_skip_multi[i][j] = false; - if(cutcollectionsq[i][i] == cutcollectionsq[j][j]){ + if (cutcollectionsq[i][i] == cutcollectionsq[j][j]) { flag_half_multi[i][j] = true; bin_collection_multi[i][j] = i; } else { @@ -62,7 +60,6 @@ void NStencilHalfMulti2d::create() int n = ncollections; double cutsq; - for (icollection = 0; icollection < n; icollection++) { for (jcollection = 0; jcollection < n; jcollection++) { if (flag_skip_multi[icollection][jcollection]) { @@ -86,18 +83,16 @@ void NStencilHalfMulti2d::create() for (j = 0; j <= sy; j++) for (i = -sx; i <= sx; i++) if (j > 0 || (j == 0 && i > 0)) { - if (bin_distance_multi(i,j,0,bin_collection) < cutsq) - stencil_multi[icollection][jcollection][ns++] = j*mbinx + i; - } + if (bin_distance_multi(i, j, 0, bin_collection) < cutsq) + stencil_multi[icollection][jcollection][ns++] = j * mbinx + i; + } } else { - for (j = -sy; j <= sy; j++) - for (i = -sx; i <= sx; i++) - if (bin_distance_multi(i,j,0,bin_collection) < cutsq) - stencil_multi[icollection][jcollection][ns++] = j*mbinx + i; + for (j = -sy; j <= sy; j++) + for (i = -sx; i <= sx; i++) + if (bin_distance_multi(i, j, 0, bin_collection) < cutsq) + stencil_multi[icollection][jcollection][ns++] = j * mbinx + i; } - nstencil_multi[icollection][jcollection] = ns; } } } - diff --git a/src/nstencil_half_multi_2d_tri.cpp b/src/nstencil_half_multi_2d_tri.cpp index 9a63331f18..bf39c04099 100644 --- a/src/nstencil_half_multi_2d_tri.cpp +++ b/src/nstencil_half_multi_2d_tri.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -20,8 +19,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NStencilHalfMulti2dTri::NStencilHalfMulti2dTri(LAMMPS *lmp) : - NStencil(lmp) {} +NStencilHalfMulti2dTri::NStencilHalfMulti2dTri(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- */ @@ -37,11 +35,11 @@ void NStencilHalfMulti2dTri::set_stencil_properties() for (i = 0; i < n; i++) { for (j = 0; j < n; j++) { - if(cutcollectionsq[i][i] > cutcollectionsq[j][j]) continue; + if (cutcollectionsq[i][i] > cutcollectionsq[j][j]) continue; flag_skip_multi[i][j] = false; - if(cutcollectionsq[i][i] == cutcollectionsq[j][j]){ + if (cutcollectionsq[i][i] == cutcollectionsq[j][j]) { flag_half_multi[i][j] = true; bin_collection_multi[i][j] = i; } else { @@ -62,7 +60,6 @@ void NStencilHalfMulti2dTri::create() int n = ncollections; double cutsq; - for (icollection = 0; icollection < n; icollection++) { for (jcollection = 0; jcollection < n; jcollection++) { if (flag_skip_multi[icollection][jcollection]) { @@ -85,15 +82,14 @@ void NStencilHalfMulti2dTri::create() if (flag_half_multi[icollection][jcollection]) { for (j = 0; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (bin_distance_multi(i,j,0,bin_collection) < cutsq) - stencil_multi[icollection][jcollection][ns++] = j*mbinx + i; + if (bin_distance_multi(i, j, 0, bin_collection) < cutsq) + stencil_multi[icollection][jcollection][ns++] = j * mbinx + i; } else { for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (bin_distance_multi(i,j,0,bin_collection) < cutsq) - stencil_multi[icollection][jcollection][ns++] = j*mbinx + i; + if (bin_distance_multi(i, j, 0, bin_collection) < cutsq) + stencil_multi[icollection][jcollection][ns++] = j * mbinx + i; } - nstencil_multi[icollection][jcollection] = ns; } } diff --git a/src/nstencil_half_multi_3d.cpp b/src/nstencil_half_multi_3d.cpp index 446f740617..8b1a1d85c5 100644 --- a/src/nstencil_half_multi_3d.cpp +++ b/src/nstencil_half_multi_3d.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -20,8 +19,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NStencilHalfMulti3d::NStencilHalfMulti3d(LAMMPS *lmp) : - NStencil(lmp) {} +NStencilHalfMulti3d::NStencilHalfMulti3d(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- */ @@ -37,11 +35,11 @@ void NStencilHalfMulti3d::set_stencil_properties() for (i = 0; i < n; i++) { for (j = 0; j < n; j++) { - if(cutcollectionsq[i][i] > cutcollectionsq[j][j]) continue; + if (cutcollectionsq[i][i] > cutcollectionsq[j][j]) continue; flag_skip_multi[i][j] = false; - if(cutcollectionsq[i][i] == cutcollectionsq[j][j]){ + if (cutcollectionsq[i][i] == cutcollectionsq[j][j]) { flag_half_multi[i][j] = true; bin_collection_multi[i][j] = i; } else { @@ -62,7 +60,6 @@ void NStencilHalfMulti3d::create() int n = ncollections; double cutsq; - for (icollection = 0; icollection < n; icollection++) { for (jcollection = 0; jcollection < n; jcollection++) { if (flag_skip_multi[icollection][jcollection]) { @@ -88,22 +85,18 @@ void NStencilHalfMulti3d::create() for (k = 0; k <= sz; k++) for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (k > 0 || j > 0 || (j == 0 && i > 0)) { - if (bin_distance_multi(i,j,k,bin_collection) < cutsq) - stencil_multi[icollection][jcollection][ns++] = - k*mbiny*mbinx + j*mbinx + i; - } + if (k > 0 || j > 0 || (j == 0 && i > 0)) { + if (bin_distance_multi(i, j, k, bin_collection) < cutsq) + stencil_multi[icollection][jcollection][ns++] = k * mbiny * mbinx + j * mbinx + i; + } } else { for (k = -sz; k <= sz; k++) for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (bin_distance_multi(i,j,k,bin_collection) < cutsq) - stencil_multi[icollection][jcollection][ns++] = - k*mbiny*mbinx + j*mbinx + i; + if (bin_distance_multi(i, j, k, bin_collection) < cutsq) + stencil_multi[icollection][jcollection][ns++] = k * mbiny * mbinx + j * mbinx + i; } - nstencil_multi[icollection][jcollection] = ns; } } } - diff --git a/src/nstencil_half_multi_3d_tri.cpp b/src/nstencil_half_multi_3d_tri.cpp index 4298353a86..f2d4d051ad 100644 --- a/src/nstencil_half_multi_3d_tri.cpp +++ b/src/nstencil_half_multi_3d_tri.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -20,8 +19,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NStencilHalfMulti3dTri::NStencilHalfMulti3dTri(LAMMPS *lmp) : - NStencil(lmp) {} +NStencilHalfMulti3dTri::NStencilHalfMulti3dTri(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- */ @@ -37,11 +35,11 @@ void NStencilHalfMulti3dTri::set_stencil_properties() for (i = 0; i < n; i++) { for (j = 0; j < n; j++) { - if(cutcollectionsq[i][i] > cutcollectionsq[j][j]) continue; + if (cutcollectionsq[i][i] > cutcollectionsq[j][j]) continue; flag_skip_multi[i][j] = false; - if(cutcollectionsq[i][i] == cutcollectionsq[j][j]){ + if (cutcollectionsq[i][i] == cutcollectionsq[j][j]) { flag_half_multi[i][j] = true; bin_collection_multi[i][j] = i; } else { @@ -62,7 +60,6 @@ void NStencilHalfMulti3dTri::create() int n = ncollections; double cutsq; - for (icollection = 0; icollection < n; icollection++) { for (jcollection = 0; jcollection < n; jcollection++) { if (flag_skip_multi[icollection][jcollection]) { @@ -81,25 +78,21 @@ void NStencilHalfMulti3dTri::create() mbinz = stencil_mbinz_multi[icollection][jcollection]; bin_collection = bin_collection_multi[icollection][jcollection]; - cutsq = cutcollectionsq[icollection][jcollection]; if (flag_half_multi[icollection][jcollection]) { for (k = 0; k <= sz; k++) for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (bin_distance_multi(i,j,k,bin_collection) < cutsq) - stencil_multi[icollection][jcollection][ns++] = - k*mbiny*mbinx + j*mbinx + i; + if (bin_distance_multi(i, j, k, bin_collection) < cutsq) + stencil_multi[icollection][jcollection][ns++] = k * mbiny * mbinx + j * mbinx + i; } else { for (k = -sz; k <= sz; k++) for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (bin_distance_multi(i,j,k,bin_collection) < cutsq) - stencil_multi[icollection][jcollection][ns++] = - k*mbiny*mbinx + j*mbinx + i; + if (bin_distance_multi(i, j, k, bin_collection) < cutsq) + stencil_multi[icollection][jcollection][ns++] = k * mbiny * mbinx + j * mbinx + i; } - nstencil_multi[icollection][jcollection] = ns; } } diff --git a/src/output.cpp b/src/output.cpp index a6e81d8fca..6282b85b76 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -76,6 +76,8 @@ Output::Output(LAMMPS *lmp) : Pointers(lmp) ndump = 0; max_dump = 0; + any_time_dumps = 0; + next_dump_any = next_time_dump_any = MAXBIGINT; mode_dump = nullptr; every_dump = nullptr; every_time_dump = nullptr; diff --git a/src/pair.cpp b/src/pair.cpp index 5d789fbb9b..34c8e4978e 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -27,21 +26,25 @@ #include "force.h" #include "kspace.h" #include "math_const.h" +#include "math_special.h" #include "memory.h" #include "neighbor.h" #include "suffix.h" #include "update.h" -#include // IWYU pragma: keep -#include // IWYU pragma: keep +#include // IWYU pragma: keep +#include // IWYU pragma: keep #include #include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::MY_ISPI4; +using MathConst::THIRD; +using MathSpecial::powint; -enum{NONE,RLINEAR,RSQ,BMP}; -static const std::string mixing_rule_names[Pair::SIXTHPOWER+1] = {"geometric", "arithmetic", "sixthpower" }; +enum { NONE, RLINEAR, RSQ, BMP }; +static const std::string mixing_rule_names[Pair::SIXTHPOWER + 1] = {"geometric", "arithmetic", + "sixthpower"}; // allocate space for static class instance variable and initialize it @@ -49,7 +52,15 @@ int Pair::instance_total = 0; /* ---------------------------------------------------------------------- */ -Pair::Pair(LAMMPS *lmp) : Pointers(lmp) +Pair::Pair(LAMMPS *lmp) : + Pointers(lmp), eatom(nullptr), vatom(nullptr), cvatom(nullptr), cutsq(nullptr), + setflag(nullptr), cutghost(nullptr), rtable(nullptr), drtable(nullptr), ftable(nullptr), + dftable(nullptr), ctable(nullptr), dctable(nullptr), etable(nullptr), detable(nullptr), + ptable(nullptr), dptable(nullptr), vtable(nullptr), dvtable(nullptr), rdisptable(nullptr), + drdisptable(nullptr), fdisptable(nullptr), dfdisptable(nullptr), edisptable(nullptr), + dedisptable(nullptr), pvector(nullptr), svector(nullptr), list(nullptr), listhalf(nullptr), + listfull(nullptr), list_tally_compute(nullptr), elements(nullptr), elem1param(nullptr), + elem2param(nullptr), elem3param(nullptr), map(nullptr) { instance_me = instance_total++; @@ -71,12 +82,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) did_mix = false; nextra = 0; - pvector = nullptr; single_extra = 0; - svector = nullptr; - - setflag = nullptr; - cutsq = nullptr; ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = spinflag = 0; reinitflag = 1; @@ -95,40 +101,29 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) ndisptablebits = 12; tabinner = sqrt(2.0); tabinner_disp = sqrt(2.0); - ftable = nullptr; - fdisptable = nullptr; trim_flag = 1; allocated = 0; suffix_flag = Suffix::NONE; maxeatom = maxvatom = maxcvatom = 0; - eatom = nullptr; - vatom = nullptr; - cvatom = nullptr; num_tally_compute = 0; - list_tally_compute = nullptr; + did_tally_flag = 0; nelements = nparams = maxparam = 0; - elements = nullptr; - elem1param = nullptr; - elem2param = nullptr; - elem3param = nullptr; - map = nullptr; nondefault_history_transfer = 0; beyond_contact = 0; - // KOKKOS per-fix data masks + // KOKKOS package execution_space = Host; datamask_read = ALL_MASK; datamask_modify = ALL_MASK; - kokkosable = 0; - reverse_comm_device = 0; - copymode = 0; + kokkosable = copymode = 0; + reverse_comm_device = fuse_force_clear_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -151,6 +146,8 @@ Pair::~Pair() memory->destroy(cvatom); } +// clang-format off + /* ---------------------------------------------------------------------- modify parameters of the pair style pair_hybrid has its own version of this routine @@ -298,6 +295,9 @@ void Pair::init() utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {} mixing rule\n", mixed_count, num_mixed_pairs, mixing_rule_names[mix_flag]); } + + // for monitoring, if Pair::ev_tally() was called. + did_tally_flag = 0; } /* ---------------------------------------------------------------------- @@ -710,8 +710,8 @@ double Pair::mix_energy(double eps1, double eps2, double sig1, double sig2) else if (mix_flag == ARITHMETIC) return sqrt(eps1*eps2); else if (mix_flag == SIXTHPOWER) - return (2.0 * sqrt(eps1*eps2) * - pow(sig1,3.0) * pow(sig2,3.0) / (pow(sig1,6.0) + pow(sig2,6.0))); + return (2.0 * sqrt(eps1*eps2) * powint(sig1, 3) * powint(sig2, 3) + / (powint(sig1, 6) + powint(sig2, 6))); else did_mix = false; return 0.0; } @@ -727,7 +727,7 @@ double Pair::mix_distance(double sig1, double sig2) else if (mix_flag == ARITHMETIC) return (0.5 * (sig1+sig2)); else if (mix_flag == SIXTHPOWER) - return pow((0.5 * (pow(sig1,6.0) + pow(sig2,6.0))),1.0/6.0); + return pow((0.5 * (powint(sig1, 6) + powint(sig2, 6))), 1.0/6.0); else return 0.0; } @@ -821,7 +821,7 @@ void Pair::map_element2type(int narg, char **arg, bool update_setflag) // elements = list of element names if (narg != ntypes) - error->all(FLERR,"Number of element to type mappings does not match number of atom types"); + error->all(FLERR, "Number of element to type mappings does not match number of atom types"); if (elements) { for (i = 0; i < nelements; i++) delete[] elements[i]; @@ -1098,6 +1098,7 @@ void Pair::ev_tally(int i, int j, int nlocal, int newton_pair, } if (num_tally_compute > 0) { + did_tally_flag = 1; for (int k=0; k < num_tally_compute; ++k) { Compute *c = list_tally_compute[k]; c->pair_tally_callback(i, j, nlocal, newton_pair, @@ -1952,19 +1953,18 @@ void Pair::init_bitmap(double inner, double outer, int ntablebits, error->warning(FLERR,"Table inner cutoff >= outer cutoff"); int nlowermin = 1; - while (!((pow(double(2),(double)nlowermin) <= inner*inner) && - (pow(double(2),(double)nlowermin+1.0) > inner*inner))) { - if (pow(double(2),(double)nlowermin) <= inner*inner) nlowermin++; + while ((powint(2.0, nlowermin) > inner*inner) || (powint(2.0, nlowermin+1) <= inner*inner)) { + if (powint(2.0, nlowermin) <= inner*inner) nlowermin++; else nlowermin--; } int nexpbits = 0; - double required_range = outer*outer / pow(double(2),(double)nlowermin); + double required_range = outer*outer / powint(2.0, nlowermin); double available_range = 2.0; while (available_range < required_range) { nexpbits++; - available_range = pow(double(2),pow(double(2),(double)nexpbits)); + available_range = pow(2.0, powint(2.0, nexpbits)); } int nmantbits = ntablebits - nexpbits; diff --git a/src/pair.h b/src/pair.h index 885a2c45ff..d36b48f340 100644 --- a/src/pair.h +++ b/src/pair.h @@ -119,12 +119,13 @@ class Pair : protected Pointers { int beyond_contact, nondefault_history_transfer; // for granular styles - // KOKKOS host/device flag and data masks + // KOKKOS flags and variables ExecutionSpace execution_space; unsigned int datamask_read, datamask_modify; int kokkosable; // 1 if Kokkos pair int reverse_comm_device; // 1 if reverse comm on Device + int fuse_force_clear_flag; // 1 if can fuse force clear with force compute Pair(class LAMMPS *); ~Pair() override; @@ -230,12 +231,13 @@ class Pair : protected Pointers { // management of callbacks to be run from ev_tally() protected: - int num_tally_compute; + int num_tally_compute, did_tally_flag; class Compute **list_tally_compute; public: virtual void add_tally_callback(class Compute *); virtual void del_tally_callback(class Compute *); + bool did_tally_callback() const { return did_tally_flag != 0; } protected: int instance_me; // which Pair class instantiation I am diff --git a/src/pair_hybrid_overlay.cpp b/src/pair_hybrid_overlay.cpp index 12c84c3a71..118403d345 100644 --- a/src/pair_hybrid_overlay.cpp +++ b/src/pair_hybrid_overlay.cpp @@ -60,7 +60,7 @@ void PairHybridOverlay::coeff(int narg, char **arg) int none = 0; if (m == nstyles) { if (strcmp(arg[2],"none") == 0) none = 1; - else error->all(FLERR,"Pair coeff for hybrid has invalid style"); + else error->all(FLERR,"Pair coeff for hybrid has invalid style: {}", arg[2]); } // move 1st/2nd args to 2nd/3rd args diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp index 7cfc4a4c48..69ff037e4a 100644 --- a/src/pair_hybrid_scaled.cpp +++ b/src/pair_hybrid_scaled.cpp @@ -516,7 +516,7 @@ void PairHybridScaled::coeff(int narg, char **arg) if (strcmp(arg[2], "none") == 0) none = 1; else - error->all(FLERR, "Pair coeff for hybrid has invalid style"); + error->all(FLERR, "Pair coeff for hybrid has invalid style: {}", arg[2]); } // move 1st/2nd args to 2nd/3rd args diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp index ea2801abb3..05b763429b 100644 --- a/src/pair_lj_expand.cpp +++ b/src/pair_lj_expand.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -14,16 +13,16 @@ #include "pair_lj_expand.h" -#include -#include #include "atom.h" #include "comm.h" +#include "error.h" #include "force.h" -#include "neigh_list.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neigh_list.h" +#include +#include using namespace LAMMPS_NS; using namespace MathConst; @@ -61,14 +60,14 @@ PairLJExpand::~PairLJExpand() void PairLJExpand::compute(int eflag, int vflag) { - int i,j,ii,jj,inum,jnum,itype,jtype; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double rsq,r2inv,r6inv,forcelj,factor_lj; - double r,rshift,rshiftsq; - int *ilist,*jlist,*numneigh,**firstneigh; + int i, j, ii, jj, inum, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; + double rsq, r2inv, r6inv, forcelj, factor_lj; + double r, rshift, rshiftsq; + int *ilist, *jlist, *numneigh, **firstneigh; evdwl = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -101,35 +100,33 @@ void PairLJExpand::compute(int eflag, int vflag) delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; jtype = type[j]; if (rsq < cutsq[itype][jtype]) { r = sqrt(rsq); rshift = r - shift[itype][jtype]; - rshiftsq = rshift*rshift; - r2inv = 1.0/rshiftsq; - r6inv = r2inv*r2inv*r2inv; - forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); - fpair = factor_lj*forcelj/rshift/r; + rshiftsq = rshift * rshift; + r2inv = 1.0 / rshiftsq; + r6inv = r2inv * r2inv * r2inv; + forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); + fpair = factor_lj * forcelj / rshift / r; - f[i][0] += delx*fpair; - f[i][1] += dely*fpair; - f[i][2] += delz*fpair; + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; if (newton_pair || j < nlocal) { - f[j][0] -= delx*fpair; - f[j][1] -= dely*fpair; - f[j][2] -= delz*fpair; + f[j][0] -= delx * fpair; + f[j][1] -= dely * fpair; + f[j][2] -= delz * fpair; } if (eflag) { - evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - - offset[itype][jtype]; + evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; evdwl *= factor_lj; } - if (evflag) ev_tally(i,j,nlocal,newton_pair, - evdwl,0.0,fpair,delx,dely,delz); + if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz); } } } @@ -144,24 +141,23 @@ void PairLJExpand::compute(int eflag, int vflag) void PairLJExpand::allocate() { allocated = 1; - int n = atom->ntypes; + int np1 = atom->ntypes + 1; - memory->create(setflag,n+1,n+1,"pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; + memory->create(setflag, np1, np1, "pair:setflag"); + for (int i = 1; i < np1; i++) + for (int j = i; j < np1; j++) setflag[i][j] = 0; - memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cutsq, np1, np1, "pair:cutsq"); - memory->create(cut,n+1,n+1,"pair:cut"); - memory->create(epsilon,n+1,n+1,"pair:epsilon"); - memory->create(sigma,n+1,n+1,"pair:sigma"); - memory->create(shift,n+1,n+1,"pair:shift"); - memory->create(lj1,n+1,n+1,"pair:lj1"); - memory->create(lj2,n+1,n+1,"pair:lj2"); - memory->create(lj3,n+1,n+1,"pair:lj3"); - memory->create(lj4,n+1,n+1,"pair:lj4"); - memory->create(offset,n+1,n+1,"pair:offset"); + memory->create(cut, np1, np1, "pair:cut"); + memory->create(epsilon, np1, np1, "pair:epsilon"); + memory->create(sigma, np1, np1, "pair:sigma"); + memory->create(shift, np1, np1, "pair:shift"); + memory->create(lj1, np1, np1, "pair:lj1"); + memory->create(lj2, np1, np1, "pair:lj2"); + memory->create(lj3, np1, np1, "pair:lj3"); + memory->create(lj4, np1, np1, "pair:lj4"); + memory->create(offset, np1, np1, "pair:offset"); } /* ---------------------------------------------------------------------- @@ -170,14 +166,14 @@ void PairLJExpand::allocate() void PairLJExpand::settings(int narg, char **arg) { - if (narg != 1) error->all(FLERR,"Illegal pair_style command"); + if (narg != 1) error->all(FLERR, "Illegal pair_style command"); - cut_global = utils::numeric(FLERR,arg[0],false,lmp); + cut_global = utils::numeric(FLERR, arg[0], false, lmp); // reset cutoffs that have been explicitly set if (allocated) { - int i,j; + int i, j; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) if (setflag[i][j]) cut[i][j] = cut_global; @@ -190,23 +186,23 @@ void PairLJExpand::settings(int narg, char **arg) void PairLJExpand::coeff(int narg, char **arg) { - if (narg < 5 || narg > 6) error->all(FLERR,"Incorrect args for pair coefficients"); + if (narg < 5 || narg > 6) error->all(FLERR, "Incorrect args for pair coefficients"); if (!allocated) allocate(); - int ilo,ihi,jlo,jhi; - utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); - utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - double epsilon_one = utils::numeric(FLERR,arg[2],false,lmp); - double sigma_one = utils::numeric(FLERR,arg[3],false,lmp); - double shift_one = utils::numeric(FLERR,arg[4],false,lmp); + double epsilon_one = utils::numeric(FLERR, arg[2], false, lmp); + double sigma_one = utils::numeric(FLERR, arg[3], false, lmp); + double shift_one = utils::numeric(FLERR, arg[4], false, lmp); double cut_one = cut_global; - if (narg == 6) cut_one = utils::numeric(FLERR,arg[5],false,lmp); + if (narg == 6) cut_one = utils::numeric(FLERR, arg[5], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { epsilon[i][j] = epsilon_one; sigma[i][j] = sigma_one; shift[i][j] = shift_one; @@ -216,7 +212,7 @@ void PairLJExpand::coeff(int narg, char **arg) } } - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } /* ---------------------------------------------------------------------- @@ -228,22 +224,22 @@ double PairLJExpand::init_one(int i, int j) // always mix shift arithmetically if (setflag[i][j] == 0) { - epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], - sigma[i][i],sigma[j][j]); - sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); - cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + epsilon[i][j] = mix_energy(epsilon[i][i], epsilon[j][j], sigma[i][i], sigma[j][j]); + sigma[i][j] = mix_distance(sigma[i][i], sigma[j][j]); + cut[i][j] = mix_distance(cut[i][i], cut[j][j]); shift[i][j] = 0.5 * (shift[i][i] + shift[j][j]); } - lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0); - lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0); - lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0); - lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0); + lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j], 12.0); + lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j], 6.0); + lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j], 12.0); + lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j], 6.0); if (offset_flag && (cut[i][j] > 0.0)) { - double ratio = sigma[i][j] / cut[i][j]; - offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0)); - } else offset[i][j] = 0.0; + double ratio = sigma[i][j] / (cut[i][j] + shift[i][j]); + offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio, 12.0) - pow(ratio, 6.0)); + } else + offset[i][j] = 0.0; lj1[j][i] = lj1[i][j]; lj2[j][i] = lj2[i][j]; @@ -259,32 +255,34 @@ double PairLJExpand::init_one(int i, int j) int *type = atom->type; int nlocal = atom->nlocal; - double count[2],all[2]; + double count[2], all[2]; count[0] = count[1] = 0.0; for (int k = 0; k < nlocal; k++) { if (type[k] == i) count[0] += 1.0; if (type[k] == j) count[1] += 1.0; } - MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(count, all, 2, MPI_DOUBLE, MPI_SUM, world); - double sig2 = sigma[i][j]*sigma[i][j]; - double sig6 = sig2*sig2*sig2; + double sig2 = sigma[i][j] * sigma[i][j]; + double sig6 = sig2 * sig2 * sig2; double rc1 = cut[i][j]; - double rc2 = rc1*rc1; - double rc3 = rc2*rc1; - double rc9 = rc3*rc3*rc3; + double rc2 = rc1 * rc1; + double rc3 = rc2 * rc1; + double rc9 = rc3 * rc3 * rc3; double shift1 = shift[i][j]; - double shift2 = shift1*shift1; - double shift3 = shift2*shift1; + double shift2 = shift1 * shift1; + double shift3 = shift2 * shift1; - etail_ij = 8.0*MY_PI*all[0]*all[1]*epsilon[i][j] * sig6 * - ((1.0/9.0 + 2.0*shift1/(10.0*rc1) + shift2/(11.0*rc2))*sig6/rc9 - - (1.0/3.0 + 2.0*shift1/(4.0*rc1) + shift2/(5.0*rc2))/rc3); - ptail_ij = 16.0*MY_PI*all[0]*all[1]*epsilon[i][j] * sig6 * - ((1.0/9.0 + 3.0*shift1/(10.0*rc1) + - 3.0*shift2/(11.0*rc2) + shift3/(12.0*rc3))*2.0*sig6/rc9 - - (1.0/3.0 + 3.0*shift1/(4.0*rc1) + - 3.0*shift2/(5.0*rc2) + shift3/(6.0*rc3))/rc3); + etail_ij = 8.0 * MY_PI * all[0] * all[1] * epsilon[i][j] * sig6 * + ((1.0 / 9.0 + 2.0 * shift1 / (10.0 * rc1) + shift2 / (11.0 * rc2)) * sig6 / rc9 - + (1.0 / 3.0 + 2.0 * shift1 / (4.0 * rc1) + shift2 / (5.0 * rc2)) / rc3); + ptail_ij = 16.0 * MY_PI * all[0] * all[1] * epsilon[i][j] * sig6 * + ((1.0 / 9.0 + 3.0 * shift1 / (10.0 * rc1) + 3.0 * shift2 / (11.0 * rc2) + + shift3 / (12.0 * rc3)) * + 2.0 * sig6 / rc9 - + (1.0 / 3.0 + 3.0 * shift1 / (4.0 * rc1) + 3.0 * shift2 / (5.0 * rc2) + + shift3 / (6.0 * rc3)) / + rc3); } return cut[i][j] + shift[i][j]; @@ -298,15 +296,15 @@ void PairLJExpand::write_restart(FILE *fp) { write_restart_settings(fp); - int i,j; + int i, j; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - fwrite(&setflag[i][j],sizeof(int),1,fp); + fwrite(&setflag[i][j], sizeof(int), 1, fp); if (setflag[i][j]) { - fwrite(&epsilon[i][j],sizeof(double),1,fp); - fwrite(&sigma[i][j],sizeof(double),1,fp); - fwrite(&shift[i][j],sizeof(double),1,fp); - fwrite(&cut[i][j],sizeof(double),1,fp); + fwrite(&epsilon[i][j], sizeof(double), 1, fp); + fwrite(&sigma[i][j], sizeof(double), 1, fp); + fwrite(&shift[i][j], sizeof(double), 1, fp); + fwrite(&cut[i][j], sizeof(double), 1, fp); } } } @@ -321,23 +319,23 @@ void PairLJExpand::read_restart(FILE *fp) allocate(); - int i,j; + int i, j; int me = comm->me; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error); - MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error); + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { if (me == 0) { - utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR,&shift[i][j],sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &epsilon[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &sigma[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &shift[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error); } - MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&shift[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&epsilon[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&shift[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world); } } } @@ -348,10 +346,10 @@ void PairLJExpand::read_restart(FILE *fp) void PairLJExpand::write_restart_settings(FILE *fp) { - fwrite(&cut_global,sizeof(double),1,fp); - fwrite(&offset_flag,sizeof(int),1,fp); - fwrite(&mix_flag,sizeof(int),1,fp); - fwrite(&tail_flag,sizeof(int),1,fp); + fwrite(&cut_global, sizeof(double), 1, fp); + fwrite(&offset_flag, sizeof(int), 1, fp); + fwrite(&mix_flag, sizeof(int), 1, fp); + fwrite(&tail_flag, sizeof(int), 1, fp); } /* ---------------------------------------------------------------------- @@ -361,15 +359,15 @@ void PairLJExpand::write_restart_settings(FILE *fp) void PairLJExpand::read_restart_settings(FILE *fp) { if (comm->me == 0) { - utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,nullptr,error); - utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,nullptr,error); - utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error); + utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error); + utils::sfread(FLERR, &tail_flag, sizeof(int), 1, fp, nullptr, error); } - MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); - MPI_Bcast(&offset_flag,1,MPI_INT,0,world); - MPI_Bcast(&mix_flag,1,MPI_INT,0,world); - MPI_Bcast(&tail_flag,1,MPI_INT,0,world); + MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&tail_flag, 1, MPI_INT, 0, world); } /* ---------------------------------------------------------------------- @@ -379,7 +377,7 @@ void PairLJExpand::read_restart_settings(FILE *fp) void PairLJExpand::write_data(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) - fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],shift[i][i]); + fprintf(fp, "%d %g %g %g\n", i, epsilon[i][i], sigma[i][i], shift[i][i]); } /* ---------------------------------------------------------------------- @@ -390,29 +388,26 @@ void PairLJExpand::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) for (int j = i; j <= atom->ntypes; j++) - fprintf(fp,"%d %d %g %g %g %g\n",i,j, - epsilon[i][j],sigma[i][j],shift[i][j],cut[i][j]); + fprintf(fp, "%d %d %g %g %g %g\n", i, j, epsilon[i][j], sigma[i][j], shift[i][j], cut[i][j]); } /* ---------------------------------------------------------------------- */ double PairLJExpand::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, - double /*factor_coul*/, double factor_lj, - double &fforce) + double /*factor_coul*/, double factor_lj, double &fforce) { - double r,rshift,rshiftsq,r2inv,r6inv,forcelj,philj; + double r, rshift, rshiftsq, r2inv, r6inv, forcelj, philj; r = sqrt(rsq); rshift = r - shift[itype][jtype]; - rshiftsq = rshift*rshift; - r2inv = 1.0/rshiftsq; - r6inv = r2inv*r2inv*r2inv; - forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); - fforce = factor_lj*forcelj/rshift/r; + rshiftsq = rshift * rshift; + r2inv = 1.0 / rshiftsq; + r6inv = r2inv * r2inv * r2inv; + forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); + fforce = factor_lj * forcelj / rshift / r; - philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - - offset[itype][jtype]; - return factor_lj*philj; + philj = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; + return factor_lj * philj; } /* ---------------------------------------------------------------------- */ @@ -420,8 +415,8 @@ double PairLJExpand::single(int /*i*/, int /*j*/, int itype, int jtype, double r void *PairLJExpand::extract(const char *str, int &dim) { dim = 2; - if (strcmp(str,"epsilon") == 0) return (void *) epsilon; - if (strcmp(str,"sigma") == 0) return (void *) sigma; - if (strcmp(str,"delta") == 0) return (void *) shift; + if (strcmp(str, "epsilon") == 0) return (void *) epsilon; + if (strcmp(str, "sigma") == 0) return (void *) sigma; + if (strcmp(str, "delta") == 0) return (void *) shift; return nullptr; } diff --git a/src/random_park.cpp b/src/random_park.cpp index f11515ff8c..d085c7fd03 100644 --- a/src/random_park.cpp +++ b/src/random_park.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -15,14 +14,16 @@ // Park/Miller RNG #include "random_park.h" -#include + #include "error.h" +#include + using namespace LAMMPS_NS; #define IA 16807 #define IM 2147483647 -#define AM (1.0/IM) +#define AM (1.0 / IM) #define IQ 127773 #define IR 2836 @@ -30,8 +31,7 @@ using namespace LAMMPS_NS; RanPark::RanPark(LAMMPS *lmp, int seed_init) : Pointers(lmp) { - if (seed_init <= 0) - error->one(FLERR,"Invalid seed for Park random # generator"); + if (seed_init <= 0) error->one(FLERR, "Invalid seed for Park random # generator"); seed = seed_init; save = 0; } @@ -42,10 +42,10 @@ RanPark::RanPark(LAMMPS *lmp, int seed_init) : Pointers(lmp) double RanPark::uniform() { - int k = seed/IQ; - seed = IA*(seed-k*IQ) - IR*k; + int k = seed / IQ; + seed = IA * (seed - k * IQ) - IR * k; if (seed < 0) seed += IM; - double ans = AM*seed; + double ans = AM * seed; return ans; } @@ -55,17 +55,17 @@ double RanPark::uniform() double RanPark::gaussian() { - double first,v1,v2,rsq,fac; + double first, v1, v2, rsq, fac; if (!save) { do { - v1 = 2.0*uniform()-1.0; - v2 = 2.0*uniform()-1.0; - rsq = v1*v1 + v2*v2; + v1 = 2.0 * uniform() - 1.0; + v2 = 2.0 * uniform() - 1.0; + rsq = v1 * v1 + v2 * v2; } while ((rsq >= 1.0) || (rsq == 0.0)); - fac = sqrt(-2.0*log(rsq)/rsq); - second = v1*fac; - first = v2*fac; + fac = sqrt(-2.0 * log(rsq) / rsq); + second = v1 * fac; + first = v2 * fac; save = 1; } else { first = second; @@ -78,8 +78,7 @@ double RanPark::gaussian() void RanPark::reset(int seed_init) { - if (seed_init <= 0) - error->all(FLERR,"Invalid seed for Park random # generator"); + if (seed_init <= 0) error->all(FLERR, "Invalid seed for Park random # generator"); seed = seed_init; save = 0; } diff --git a/src/read_data.cpp b/src/read_data.cpp index bf96fa362a..2fea75f7c0 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -1154,6 +1154,14 @@ void ReadData::header(int firstpass) if (me == 0) { char *eof = utils::fgets_trunc(line, MAXLINE, fp); if (eof == nullptr) error->one(FLERR, "Unexpected end of data file"); + + // check for units keyword in first line and print warning on mismatch + auto units = Tokenizer(utils::strfind(line, "units = \\w+")).as_vector(); + if (units.size() > 2) { + if (units[2] != update->unit_style) + error->warning(FLERR, "Inconsistent units in data file: current = {}, data file = {}", + update->unit_style, units[2]); + } } while (true) { diff --git a/src/region_block.cpp b/src/region_block.cpp index 42c1269f9b..efa3d8ca6a 100644 --- a/src/region_block.cpp +++ b/src/region_block.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -16,73 +15,146 @@ #include "domain.h" #include "error.h" +#include "input.h" #include "math_extra.h" +#include "variable.h" #include using namespace LAMMPS_NS; -#define BIG 1.0e20 +enum { CONSTANT, VARIABLE }; + +static constexpr double BIG = 1.0e20; /* ---------------------------------------------------------------------- */ -RegBlock::RegBlock(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) +RegBlock::RegBlock(LAMMPS *lmp, int narg, char **arg) : + Region(lmp, narg, arg), xlostr(nullptr), ylostr(nullptr), zlostr(nullptr), xhistr(nullptr), + yhistr(nullptr), zhistr(nullptr) { - options(narg-8,&arg[8]); + xlovar = xhivar = ylovar = yhivar = zlovar = zhivar = -1; - if (strcmp(arg[2],"INF") == 0 || strcmp(arg[2],"EDGE") == 0) { - if (domain->box_exist == 0) - error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); - if (strcmp(arg[2],"INF") == 0) xlo = -BIG; - else if (domain->triclinic == 0) xlo = domain->boxlo[0]; - else xlo = domain->boxlo_bound[0]; - } else xlo = xscale*utils::numeric(FLERR,arg[2],false,lmp); + options(narg - 8, &arg[8]); - if (strcmp(arg[3],"INF") == 0 || strcmp(arg[3],"EDGE") == 0) { + xlostyle = CONSTANT; + if (strcmp(arg[2], "INF") == 0 || strcmp(arg[2], "EDGE") == 0) { if (domain->box_exist == 0) - error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); - if (strcmp(arg[3],"INF") == 0) xhi = BIG; - else if (domain->triclinic == 0) xhi = domain->boxhi[0]; - else xhi = domain->boxhi_bound[0]; - } else xhi = xscale*utils::numeric(FLERR,arg[3],false,lmp); + error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); + if (strcmp(arg[2], "INF") == 0) + xlo = -BIG; + else if (domain->triclinic == 0) + xlo = domain->boxlo[0]; + else + xlo = domain->boxlo_bound[0]; + } else if (utils::strmatch(arg[2], "^v_")) { + xlostr = utils::strdup(arg[2] + 2); + xlo = 0.0; + xlostyle = VARIABLE; + varshape = 1; + } else + xlo = xscale * utils::numeric(FLERR, arg[2], false, lmp); - if (strcmp(arg[4],"INF") == 0 || strcmp(arg[4],"EDGE") == 0) { + xhistyle = CONSTANT; + if (strcmp(arg[3], "INF") == 0 || strcmp(arg[3], "EDGE") == 0) { if (domain->box_exist == 0) - error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); - if (strcmp(arg[4],"INF") == 0) ylo = -BIG; - else if (domain->triclinic == 0) ylo = domain->boxlo[1]; - else ylo = domain->boxlo_bound[1]; - } else ylo = yscale*utils::numeric(FLERR,arg[4],false,lmp); + error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); + if (strcmp(arg[3], "INF") == 0) + xhi = BIG; + else if (domain->triclinic == 0) + xhi = domain->boxhi[0]; + else + xhi = domain->boxhi_bound[0]; + } else if (utils::strmatch(arg[3], "^v_")) { + xhistr = utils::strdup(arg[3] + 2); + xhi = 0.0; + xhistyle = VARIABLE; + varshape = 1; + } else + xhi = xscale * utils::numeric(FLERR, arg[3], false, lmp); - if (strcmp(arg[5],"INF") == 0 || strcmp(arg[5],"EDGE") == 0) { + ylostyle = CONSTANT; + if (strcmp(arg[4], "INF") == 0 || strcmp(arg[4], "EDGE") == 0) { if (domain->box_exist == 0) - error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); - if (strcmp(arg[5],"INF") == 0) yhi = BIG; - else if (domain->triclinic == 0) yhi = domain->boxhi[1]; - else yhi = domain->boxhi_bound[1]; - } else yhi = yscale*utils::numeric(FLERR,arg[5],false,lmp); + error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); + if (strcmp(arg[4], "INF") == 0) + ylo = -BIG; + else if (domain->triclinic == 0) + ylo = domain->boxlo[1]; + else + ylo = domain->boxlo_bound[1]; + } else if (utils::strmatch(arg[4], "^v_")) { + ylostr = utils::strdup(arg[4] + 2); + ylo = 0.0; + ylostyle = VARIABLE; + varshape = 1; + } else + ylo = yscale * utils::numeric(FLERR, arg[4], false, lmp); - if (strcmp(arg[6],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) { + yhistyle = CONSTANT; + if (strcmp(arg[5], "INF") == 0 || strcmp(arg[5], "EDGE") == 0) { if (domain->box_exist == 0) - error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); - if (strcmp(arg[6],"INF") == 0) zlo = -BIG; - else if (domain->triclinic == 0) zlo = domain->boxlo[2]; - else zlo = domain->boxlo_bound[2]; - } else zlo = zscale*utils::numeric(FLERR,arg[6],false,lmp); + error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); + if (strcmp(arg[5], "INF") == 0) + yhi = BIG; + else if (domain->triclinic == 0) + yhi = domain->boxhi[1]; + else + yhi = domain->boxhi_bound[1]; + } else if (utils::strmatch(arg[5], "^v_")) { + yhistr = utils::strdup(arg[5] + 2); + yhi = 0.0; + yhistyle = VARIABLE; + varshape = 1; + } else + yhi = yscale * utils::numeric(FLERR, arg[5], false, lmp); - if (strcmp(arg[7],"INF") == 0 || strcmp(arg[7],"EDGE") == 0) { + zlostyle = CONSTANT; + if (strcmp(arg[6], "INF") == 0 || strcmp(arg[6], "EDGE") == 0) { if (domain->box_exist == 0) - error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); - if (strcmp(arg[7],"INF") == 0) zhi = BIG; - else if (domain->triclinic == 0) zhi = domain->boxhi[2]; - else zhi = domain->boxhi_bound[2]; - } else zhi = zscale*utils::numeric(FLERR,arg[7],false,lmp); + error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); + if (strcmp(arg[6], "INF") == 0) + zlo = -BIG; + else if (domain->triclinic == 0) + zlo = domain->boxlo[2]; + else + zlo = domain->boxlo_bound[2]; + } else if (utils::strmatch(arg[6], "^v_")) { + zlostr = utils::strdup(arg[6] + 2); + zlo = 0.0; + zlostyle = VARIABLE; + varshape = 1; + } else + zlo = zscale * utils::numeric(FLERR, arg[6], false, lmp); + + zhistyle = CONSTANT; + if (strcmp(arg[7], "INF") == 0 || strcmp(arg[7], "EDGE") == 0) { + if (domain->box_exist == 0) + error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); + if (strcmp(arg[7], "INF") == 0) + zhi = BIG; + else if (domain->triclinic == 0) + zhi = domain->boxhi[2]; + else + zhi = domain->boxhi_bound[2]; + } else if (utils::strmatch(arg[7], "^v_")) { + zhistr = utils::strdup(arg[7] + 2); + zhi = 0.0; + zhistyle = VARIABLE; + varshape = 1; + } else + zhi = zscale * utils::numeric(FLERR, arg[7], false, lmp); + + if (varshape) { + variable_check(); + RegBlock::shape_update(); + } // error check - if (xlo > xhi) error->all(FLERR,"Illegal region block xlo: {} >= xhi: {}", xlo, xhi); - if (ylo > yhi) error->all(FLERR,"Illegal region block ylo: {} >= yhi: {}", ylo, yhi); - if (zlo > zhi) error->all(FLERR,"Illegal region block zlo: {} >= zhi: {}", zlo, zhi); + if (xlo > xhi) error->all(FLERR, "Illegal region block xlo: {} >= xhi: {}", xlo, xhi); + if (ylo > yhi) error->all(FLERR, "Illegal region block ylo: {} >= yhi: {}", ylo, yhi); + if (zlo > zhi) error->all(FLERR, "Illegal region block zlo: {} >= zhi: {}", zlo, zhi); // extent of block @@ -94,15 +166,18 @@ RegBlock::RegBlock(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) extent_yhi = yhi; extent_zlo = zlo; extent_zhi = zhi; - } else bboxflag = 0; + } else + bboxflag = 0; // particle could be close to all 6 planes // particle can only touch 3 planes cmax = 6; contact = new Contact[cmax]; - if (interior) tmax = 3; - else tmax = 1; + if (interior) + tmax = 3; + else + tmax = 1; // open face data structs @@ -189,8 +264,21 @@ RegBlock::RegBlock(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) RegBlock::~RegBlock() { if (copymode) return; + delete[] xlostr; + delete[] xhistr; + delete[] ylostr; + delete[] yhistr; + delete[] zlostr; + delete[] zhistr; + delete[] contact; +} - delete [] contact; +/* ---------------------------------------------------------------------- */ + +void RegBlock::init() +{ + Region::init(); + if (varshape) variable_check(); } /* ---------------------------------------------------------------------- @@ -200,8 +288,7 @@ RegBlock::~RegBlock() int RegBlock::inside(double x, double y, double z) { - if (x >= xlo && x <= xhi && y >= ylo && y <= yhi && z >= zlo && z <= zhi) - return 1; + if (x >= xlo && x <= xhi && y >= ylo && y <= yhi && z >= zlo && z <= zhi) return 1; return 0; } @@ -218,8 +305,7 @@ int RegBlock::surface_interior(double *x, double cutoff) // x is exterior to block - if (x[0] < xlo || x[0] > xhi || x[1] < ylo || x[1] > yhi || - x[2] < zlo || x[2] > zhi) return 0; + if (x[0] < xlo || x[0] > xhi || x[1] < ylo || x[1] > yhi || x[2] < zlo || x[2] > zhi) return 0; // x is interior to block or on its surface @@ -293,17 +379,16 @@ int RegBlock::surface_interior(double *x, double cutoff) int RegBlock::surface_exterior(double *x, double cutoff) { - double xp,yp,zp; - double xc,yc,zc,dist,mindist; + double xp, yp, zp; + double xc, yc, zc, dist, mindist; // x is far enough from block that there is no contact // x is interior to block - if (x[0] <= xlo-cutoff || x[0] >= xhi+cutoff || - x[1] <= ylo-cutoff || x[1] >= yhi+cutoff || - x[2] <= zlo-cutoff || x[2] >= zhi+cutoff) return 0; - if (x[0] > xlo && x[0] < xhi && x[1] > ylo && x[1] < yhi && - x[2] > zlo && x[2] < zhi) return 0; + if (x[0] <= xlo - cutoff || x[0] >= xhi + cutoff || x[1] <= ylo - cutoff || + x[1] >= yhi + cutoff || x[2] <= zlo - cutoff || x[2] >= zhi + cutoff) + return 0; + if (x[0] > xlo && x[0] < xhi && x[1] > ylo && x[1] < yhi && x[2] > zlo && x[2] < zhi) return 0; // x is exterior to block or on its surface // xp,yp,zp = point on surface of block that x is closest to @@ -311,20 +396,29 @@ int RegBlock::surface_exterior(double *x, double cutoff) // do not add contact point if r >= cutoff if (!openflag) { - if (x[0] < xlo) xp = xlo; - else if (x[0] > xhi) xp = xhi; - else xp = x[0]; - if (x[1] < ylo) yp = ylo; - else if (x[1] > yhi) yp = yhi; - else yp = x[1]; - if (x[2] < zlo) zp = zlo; - else if (x[2] > zhi) zp = zhi; - else zp = x[2]; + if (x[0] < xlo) + xp = xlo; + else if (x[0] > xhi) + xp = xhi; + else + xp = x[0]; + if (x[1] < ylo) + yp = ylo; + else if (x[1] > yhi) + yp = yhi; + else + yp = x[1]; + if (x[2] < zlo) + zp = zlo; + else if (x[2] > zhi) + zp = zhi; + else + zp = x[2]; } else { mindist = BIG; for (int i = 0; i < 6; i++) { if (open_faces[i]) continue; - dist = find_closest_point(i,x,xc,yc,zc); + dist = find_closest_point(i, x, xc, yc, zc); if (dist < mindist) { xp = xc; yp = yc; @@ -334,47 +428,167 @@ int RegBlock::surface_exterior(double *x, double cutoff) } } - add_contact(0,x,xp,yp,zp); + add_contact(0, x, xp, yp, zp); contact[0].iwall = 0; if (contact[0].r < cutoff) return 1; return 0; } +/* ---------------------------------------------------------------------- + change region shape via variable evaluation +------------------------------------------------------------------------- */ + +void RegBlock::shape_update() // addition +{ + if (xlostyle == VARIABLE) xlo = xscale * input->variable->compute_equal(xlovar); + if (xhistyle == VARIABLE) xhi = xscale * input->variable->compute_equal(xhivar); + if (ylostyle == VARIABLE) ylo = yscale * input->variable->compute_equal(ylovar); + if (yhistyle == VARIABLE) yhi = yscale * input->variable->compute_equal(yhivar); + if (zlostyle == VARIABLE) zlo = zscale * input->variable->compute_equal(zlovar); + if (zhistyle == VARIABLE) zhi = zscale * input->variable->compute_equal(zhivar); + + if (xlo > xhi || ylo > yhi || zlo > zhi) + error->one(FLERR, "Variable evaluation in region gave bad value"); + + // face[0] + + corners[0][0][0] = xlo; + corners[0][0][1] = ylo; + corners[0][0][2] = zlo; + corners[0][1][0] = xlo; + corners[0][1][1] = ylo; + corners[0][1][2] = zhi; + corners[0][2][0] = xlo; + corners[0][2][1] = yhi; + corners[0][2][2] = zhi; + corners[0][3][0] = xlo; + corners[0][3][1] = yhi; + corners[0][3][2] = zlo; + + // face[1] + + corners[1][0][0] = xhi; + corners[1][0][1] = ylo; + corners[1][0][2] = zlo; + corners[1][1][0] = xhi; + corners[1][1][1] = ylo; + corners[1][1][2] = zhi; + corners[1][2][0] = xhi; + corners[1][2][1] = yhi; + corners[1][2][2] = zhi; + corners[1][3][0] = xhi; + corners[1][3][1] = yhi; + corners[1][3][2] = zlo; + + // face[2] + + MathExtra::copy3(corners[0][0], corners[2][0]); + MathExtra::copy3(corners[1][0], corners[2][1]); + MathExtra::copy3(corners[1][1], corners[2][2]); + MathExtra::copy3(corners[0][1], corners[2][3]); + + // face[3] + + MathExtra::copy3(corners[0][3], corners[3][0]); + MathExtra::copy3(corners[0][2], corners[3][1]); + MathExtra::copy3(corners[1][2], corners[3][2]); + MathExtra::copy3(corners[1][3], corners[3][3]); + + // face[4] + + MathExtra::copy3(corners[0][0], corners[4][0]); + MathExtra::copy3(corners[0][3], corners[4][1]); + MathExtra::copy3(corners[1][3], corners[4][2]); + MathExtra::copy3(corners[1][0], corners[4][3]); + + // face[5] + + MathExtra::copy3(corners[0][1], corners[5][0]); + MathExtra::copy3(corners[1][1], corners[5][1]); + MathExtra::copy3(corners[1][2], corners[5][2]); + MathExtra::copy3(corners[0][2], corners[5][3]); +} + +/* ---------------------------------------------------------------------- + error check on existence of variable +------------------------------------------------------------------------- */ + +void RegBlock::variable_check() // addition +{ + if (xlostyle == VARIABLE) { + xlovar = input->variable->find(xlostr); + if (xlovar < 0) error->all(FLERR, "Variable {} for region block does not exist", xlostr); + if (!input->variable->equalstyle(xlovar)) + error->all(FLERR, "Variable {} for region block is invalid style", xlostr); + } + if (xhistyle == VARIABLE) { + xhivar = input->variable->find(xhistr); + if (xhivar < 0) error->all(FLERR, "Variable {} for region block does not exist", xhistr); + if (!input->variable->equalstyle(xhivar)) + error->all(FLERR, "Variable {} for region block is invalid style", xhistr); + } + + if (ylostyle == VARIABLE) { + ylovar = input->variable->find(ylostr); + if (ylovar < 0) error->all(FLERR, "Variable {} for region block does not exist", ylostr); + if (!input->variable->equalstyle(ylovar)) + error->all(FLERR, "Variable {} for region block is invalid style", ylostr); + } + if (yhistyle == VARIABLE) { + yhivar = input->variable->find(yhistr); + if (yhivar < 0) error->all(FLERR, "Variable {} for region block does not exist", yhistr); + if (!input->variable->equalstyle(yhivar)) + error->all(FLERR, "Variable {} for region block is invalid style", yhistr); + } + + if (zlostyle == VARIABLE) { + zlovar = input->variable->find(zlostr); + if (zlovar < 0) error->all(FLERR, "Variable {} for region block does not exist", zlostr); + if (!input->variable->equalstyle(zlovar)) + error->all(FLERR, "Variable {} for region block is invalid style", zlostr); + } + if (zhistyle == VARIABLE) { + zhivar = input->variable->find(zhistr); + if (zhivar < 0) error->all(FLERR, "Variable {} for region block does not exist", zhistr); + if (!input->variable->equalstyle(zhivar)) + error->all(FLERR, "Variable {} for region block is invalid style", zhistr); + } +} + /*------------------------------------------------------------------------ return distance to closest point on surface I of block region store closest point in xc,yc,zc --------------------------------------------------------------------------*/ -double RegBlock::find_closest_point(int i, double *x, - double &xc, double &yc, double &zc) +double RegBlock::find_closest_point(int i, double *x, double &xc, double &yc, double &zc) { - double dot,d2,d2min; - double xr[3],xproj[3],p[3]; + double dot, d2, d2min; + double xr[3], xproj[3], p[3]; xr[0] = x[0] - corners[i][0][0]; xr[1] = x[1] - corners[i][0][1]; xr[2] = x[2] - corners[i][0][2]; - dot = face[i][0]*xr[0] + face[i][1]*xr[1] + face[i][2]*xr[2]; - xproj[0] = xr[0] - dot*face[i][0]; - xproj[1] = xr[1] - dot*face[i][1]; - xproj[2] = xr[2] - dot*face[i][2]; + dot = face[i][0] * xr[0] + face[i][1] * xr[1] + face[i][2] * xr[2]; + xproj[0] = xr[0] - dot * face[i][0]; + xproj[1] = xr[1] - dot * face[i][1]; + xproj[2] = xr[2] - dot * face[i][2]; d2min = BIG; // check if point projects inside of face if (inside_face(xproj, i)) { - d2 = d2min = dot*dot; + d2 = d2min = dot * dot; xc = xproj[0] + corners[i][0][0]; yc = xproj[1] + corners[i][0][1]; zc = xproj[2] + corners[i][0][2]; - // check each edge + // check each edge } else { - point_on_line_segment(corners[i][0],corners[i][1],x,p); - d2 = (p[0]-x[0])*(p[0]-x[0]) + (p[1]-x[1])*(p[1]-x[1]) + - (p[2]-x[2])*(p[2]-x[2]); + point_on_line_segment(corners[i][0], corners[i][1], x, p); + d2 = (p[0] - x[0]) * (p[0] - x[0]) + (p[1] - x[1]) * (p[1] - x[1]) + + (p[2] - x[2]) * (p[2] - x[2]); if (d2 < d2min) { d2min = d2; xc = p[0]; @@ -382,9 +596,9 @@ double RegBlock::find_closest_point(int i, double *x, zc = p[2]; } - point_on_line_segment(corners[i][1],corners[i][2],x,p); - d2 = (p[0]-x[0])*(p[0]-x[0]) + (p[1]-x[1])*(p[1]-x[1]) + - (p[2]-x[2])*(p[2]-x[2]); + point_on_line_segment(corners[i][1], corners[i][2], x, p); + d2 = (p[0] - x[0]) * (p[0] - x[0]) + (p[1] - x[1]) * (p[1] - x[1]) + + (p[2] - x[2]) * (p[2] - x[2]); if (d2 < d2min) { d2min = d2; xc = p[0]; @@ -392,9 +606,9 @@ double RegBlock::find_closest_point(int i, double *x, zc = p[2]; } - point_on_line_segment(corners[i][2],corners[i][3],x,p); - d2 = (p[0]-x[0])*(p[0]-x[0]) + (p[1]-x[1])*(p[1]-x[1]) + - (p[2]-x[2])*(p[2]-x[2]); + point_on_line_segment(corners[i][2], corners[i][3], x, p); + d2 = (p[0] - x[0]) * (p[0] - x[0]) + (p[1] - x[1]) * (p[1] - x[1]) + + (p[2] - x[2]) * (p[2] - x[2]); if (d2 < d2min) { d2min = d2; xc = p[0]; @@ -402,9 +616,9 @@ double RegBlock::find_closest_point(int i, double *x, zc = p[2]; } - point_on_line_segment(corners[i][3],corners[i][0],x,p); - d2 = (p[0]-x[0])*(p[0]-x[0]) + (p[1]-x[1])*(p[1]-x[1]) + - (p[2]-x[2])*(p[2]-x[2]); + point_on_line_segment(corners[i][3], corners[i][0], x, p); + d2 = (p[0] - x[0]) * (p[0] - x[0]) + (p[1] - x[1]) * (p[1] - x[1]) + + (p[2] - x[2]) * (p[2] - x[2]); if (d2 < d2min) { d2min = d2; xc = p[0]; @@ -423,14 +637,12 @@ double RegBlock::find_closest_point(int i, double *x, int RegBlock::inside_face(double *xproj, int iface) { if (iface < 2) { - if (xproj[1] > 0 && (xproj[1] < yhi-ylo) && - xproj[2] > 0 && (xproj[2] < zhi-zlo)) return 1; + if (xproj[1] > 0 && (xproj[1] < yhi - ylo) && xproj[2] > 0 && (xproj[2] < zhi - zlo)) return 1; } else if (iface < 4) { - if (xproj[0] > 0 && (xproj[0] < (xhi-xlo)) && - xproj[2] > 0 && (xproj[2] < (zhi-zlo))) return 1; + if (xproj[0] > 0 && (xproj[0] < (xhi - xlo)) && xproj[2] > 0 && (xproj[2] < (zhi - zlo))) + return 1; } else { - if (xproj[0] > 0 && xproj[0] < (xhi-xlo) && - xproj[1] > 0 && xproj[1] < (yhi-ylo)) return 1; + if (xproj[0] > 0 && xproj[0] < (xhi - xlo) && xproj[1] > 0 && xproj[1] < (yhi - ylo)) return 1; } return 0; diff --git a/src/region_block.h b/src/region_block.h index a1078176e1..35ee7fe2f2 100644 --- a/src/region_block.h +++ b/src/region_block.h @@ -30,17 +30,25 @@ class RegBlock : public Region { public: RegBlock(class LAMMPS *, int, char **); ~RegBlock() override; + void init() override; int inside(double, double, double) override; int surface_interior(double *, double) override; int surface_exterior(double *, double) override; + void shape_update() override; protected: double xlo, xhi, ylo, yhi, zlo, zhi; double corners[6][4][3]; double face[6][3]; + int xlostyle, xlovar, xhistyle, xhivar; + int ylostyle, ylovar, yhistyle, yhivar; + int zlostyle, zlovar, zhistyle, zhivar; + char *xlostr, *ylostr, *zlostr; + char *xhistr, *yhistr, *zhistr; double find_closest_point(int, double *, double &, double &, double &); int inside_face(double *, int); + void variable_check(); }; } // namespace LAMMPS_NS diff --git a/src/region_cone.cpp b/src/region_cone.cpp index e71a6a72a3..76bedf4c92 100644 --- a/src/region_cone.cpp +++ b/src/region_cone.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -26,102 +25,120 @@ using namespace LAMMPS_NS; -#define BIG 1.0e20 +static constexpr double BIG = 1.0e20; /* ---------------------------------------------------------------------- */ -RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) : - Region(lmp, narg, arg), lo(0.0), hi(0.0) +RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), lo(0.0), hi(0.0) { - options(narg-9,&arg[9]); + options(narg - 9, &arg[9]); // check open face settings if (openflag) - for (int i=3; i<6; i++) - if (open_faces[i]) error->all(FLERR,"Illegal region cone open face: {}", i+1); + for (int i = 3; i < 6; i++) + if (open_faces[i]) error->all(FLERR, "Illegal region cone open face: {}", i + 1); - if (strcmp(arg[2],"x") != 0 && strcmp(arg[2],"y") != 0 && strcmp(arg[2],"z") != 0) - error->all(FLERR,"Illegal region cone axis: {}", arg[2]); + if (strcmp(arg[2], "x") != 0 && strcmp(arg[2], "y") != 0 && strcmp(arg[2], "z") != 0) + error->all(FLERR, "Illegal region cone axis: {}", arg[2]); axis = arg[2][0]; if (axis == 'x') { - c1 = yscale*utils::numeric(FLERR,arg[3],false,lmp); - c2 = zscale*utils::numeric(FLERR,arg[4],false,lmp); - radiuslo = yscale*utils::numeric(FLERR,arg[5],false,lmp); - radiushi = yscale*utils::numeric(FLERR,arg[6],false,lmp); + c1 = yscale * utils::numeric(FLERR, arg[3], false, lmp); + c2 = zscale * utils::numeric(FLERR, arg[4], false, lmp); + radiuslo = yscale * utils::numeric(FLERR, arg[5], false, lmp); + radiushi = yscale * utils::numeric(FLERR, arg[6], false, lmp); } else if (axis == 'y') { - c1 = xscale*utils::numeric(FLERR,arg[3],false,lmp); - c2 = zscale*utils::numeric(FLERR,arg[4],false,lmp); - radiuslo = xscale*utils::numeric(FLERR,arg[5],false,lmp); - radiushi = xscale*utils::numeric(FLERR,arg[6],false,lmp); + c1 = xscale * utils::numeric(FLERR, arg[3], false, lmp); + c2 = zscale * utils::numeric(FLERR, arg[4], false, lmp); + radiuslo = xscale * utils::numeric(FLERR, arg[5], false, lmp); + radiushi = xscale * utils::numeric(FLERR, arg[6], false, lmp); } else if (axis == 'z') { - c1 = xscale*utils::numeric(FLERR,arg[3],false,lmp); - c2 = yscale*utils::numeric(FLERR,arg[4],false,lmp); - radiuslo = xscale*utils::numeric(FLERR,arg[5],false,lmp); - radiushi = xscale*utils::numeric(FLERR,arg[6],false,lmp); + c1 = xscale * utils::numeric(FLERR, arg[3], false, lmp); + c2 = yscale * utils::numeric(FLERR, arg[4], false, lmp); + radiuslo = xscale * utils::numeric(FLERR, arg[5], false, lmp); + radiushi = xscale * utils::numeric(FLERR, arg[6], false, lmp); } - if (strcmp(arg[7],"INF") == 0 || strcmp(arg[7],"EDGE") == 0) { + if (strcmp(arg[7], "INF") == 0 || strcmp(arg[7], "EDGE") == 0) { if (domain->box_exist == 0) - error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); + error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); if (axis == 'x') { - if (strcmp(arg[7],"INF") == 0) lo = -BIG; - else if (domain->triclinic == 0) lo = domain->boxlo[0]; - else lo = domain->boxlo_bound[0]; + if (strcmp(arg[7], "INF") == 0) + lo = -BIG; + else if (domain->triclinic == 0) + lo = domain->boxlo[0]; + else + lo = domain->boxlo_bound[0]; } if (axis == 'y') { - if (strcmp(arg[7],"INF") == 0) lo = -BIG; - else if (domain->triclinic == 0) lo = domain->boxlo[1]; - else lo = domain->boxlo_bound[1]; + if (strcmp(arg[7], "INF") == 0) + lo = -BIG; + else if (domain->triclinic == 0) + lo = domain->boxlo[1]; + else + lo = domain->boxlo_bound[1]; } if (axis == 'z') { - if (strcmp(arg[7],"INF") == 0) lo = -BIG; - else if (domain->triclinic == 0) lo = domain->boxlo[2]; - else lo = domain->boxlo_bound[2]; + if (strcmp(arg[7], "INF") == 0) + lo = -BIG; + else if (domain->triclinic == 0) + lo = domain->boxlo[2]; + else + lo = domain->boxlo_bound[2]; } } else { - if (axis == 'x') lo = xscale*utils::numeric(FLERR,arg[7],false,lmp); - if (axis == 'y') lo = yscale*utils::numeric(FLERR,arg[7],false,lmp); - if (axis == 'z') lo = zscale*utils::numeric(FLERR,arg[7],false,lmp); + if (axis == 'x') lo = xscale * utils::numeric(FLERR, arg[7], false, lmp); + if (axis == 'y') lo = yscale * utils::numeric(FLERR, arg[7], false, lmp); + if (axis == 'z') lo = zscale * utils::numeric(FLERR, arg[7], false, lmp); } - if (strcmp(arg[8],"INF") == 0 || strcmp(arg[7],"EDGE") == 0) { + if (strcmp(arg[8], "INF") == 0 || strcmp(arg[7], "EDGE") == 0) { if (domain->box_exist == 0) - error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); + error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); if (axis == 'x') { - if (strcmp(arg[8],"INF") == 0) hi = BIG; - else if (domain->triclinic == 0) hi = domain->boxhi[0]; - else hi = domain->boxhi_bound[0]; + if (strcmp(arg[8], "INF") == 0) + hi = BIG; + else if (domain->triclinic == 0) + hi = domain->boxhi[0]; + else + hi = domain->boxhi_bound[0]; } if (axis == 'y') { - if (strcmp(arg[8],"INF") == 0) hi = BIG; - if (domain->triclinic == 0) hi = domain->boxhi[1]; - else hi = domain->boxhi_bound[1]; + if (strcmp(arg[8], "INF") == 0) hi = BIG; + if (domain->triclinic == 0) + hi = domain->boxhi[1]; + else + hi = domain->boxhi_bound[1]; } if (axis == 'z') { - if (strcmp(arg[8],"INF") == 0) hi = BIG; - else if (domain->triclinic == 0) hi = domain->boxhi[2]; - else hi = domain->boxhi_bound[2]; + if (strcmp(arg[8], "INF") == 0) + hi = BIG; + else if (domain->triclinic == 0) + hi = domain->boxhi[2]; + else + hi = domain->boxhi_bound[2]; } } else { - if (axis == 'x') hi = xscale*utils::numeric(FLERR,arg[8],false,lmp); - if (axis == 'y') hi = yscale*utils::numeric(FLERR,arg[8],false,lmp); - if (axis == 'z') hi = zscale*utils::numeric(FLERR,arg[8],false,lmp); + if (axis == 'x') hi = xscale * utils::numeric(FLERR, arg[8], false, lmp); + if (axis == 'y') hi = yscale * utils::numeric(FLERR, arg[8], false, lmp); + if (axis == 'z') hi = zscale * utils::numeric(FLERR, arg[8], false, lmp); } // error check - if (radiuslo < 0.0) error->all(FLERR,"Illegal radius in region cone command"); - if (radiushi < 0.0) error->all(FLERR,"Illegal radius in region cone command"); + if (radiuslo < 0.0) error->all(FLERR, "Illegal radius in region cone command"); + if (radiushi < 0.0) error->all(FLERR, "Illegal radius in region cone command"); if (radiuslo == 0.0 && radiushi == 0.0) - error->all(FLERR,"Illegal radius in region cone command"); - if (hi == lo) error->all(FLERR,"Illegal cone length in region cone command"); + error->all(FLERR, "Illegal radius in region cone command"); + if (hi == lo) error->all(FLERR, "Illegal cone length in region cone command"); // extent of cone - if (radiuslo > radiushi) maxradius = radiuslo; - else maxradius = radiushi; + if (radiuslo > radiushi) + maxradius = radiuslo; + else + maxradius = radiushi; if (interior) { bboxflag = 1; @@ -149,22 +166,25 @@ RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) : extent_zlo = lo; extent_zhi = hi; } - } else bboxflag = 0; + } else + bboxflag = 0; // particle could be close to cone surface and 2 ends // particle can only touch surface and 1 end cmax = 3; contact = new Contact[cmax]; - if (interior) tmax = 2; - else tmax = 1; + if (interior) + tmax = 2; + else + tmax = 1; } /* ---------------------------------------------------------------------- */ RegCone::~RegCone() { - delete [] contact; + delete[] contact; } /* ---------------------------------------------------------------------- @@ -174,30 +194,36 @@ RegCone::~RegCone() int RegCone::inside(double x, double y, double z) { - double del1,del2,dist; + double del1, del2, dist; double currentradius; if (axis == 'x') { del1 = y - c1; del2 = z - c2; - dist = sqrt(del1*del1 + del2*del2); - currentradius = radiuslo + (x-lo)*(radiushi-radiuslo)/(hi-lo); - if (dist <= currentradius && x >= lo && x <= hi) return 1; - else return 0; + dist = sqrt(del1 * del1 + del2 * del2); + currentradius = radiuslo + (x - lo) * (radiushi - radiuslo) / (hi - lo); + if (dist <= currentradius && x >= lo && x <= hi) + return 1; + else + return 0; } else if (axis == 'y') { del1 = x - c1; del2 = z - c2; - dist = sqrt(del1*del1 + del2*del2); - currentradius = radiuslo + (y-lo)*(radiushi-radiuslo)/(hi-lo); - if (dist <= currentradius && y >= lo && y <= hi) return 1; - else return 0; + dist = sqrt(del1 * del1 + del2 * del2); + currentradius = radiuslo + (y - lo) * (radiushi - radiuslo) / (hi - lo); + if (dist <= currentradius && y >= lo && y <= hi) + return 1; + else + return 0; } else if (axis == 'z') { del1 = x - c1; del2 = y - c2; - dist = sqrt(del1*del1 + del2*del2); - currentradius = radiuslo + (z-lo)*(radiushi-radiuslo)/(hi-lo); - if (dist <= currentradius && z >= lo && z <= hi) return 1; - else return 0; + dist = sqrt(del1 * del1 + del2 * del2); + currentradius = radiuslo + (z - lo) * (radiushi - radiuslo) / (hi - lo); + if (dist <= currentradius && z >= lo && z <= hi) + return 1; + else + return 0; } return 0; @@ -213,16 +239,16 @@ int RegCone::inside(double x, double y, double z) int RegCone::surface_interior(double *x, double cutoff) { - double del1,del2,r,currentradius,delx,dely,delz,dist,delta; - double surflo[3],surfhi[3],xs[3]; + double del1, del2, r, currentradius, delx, dely, delz, dist, delta; + double surflo[3], surfhi[3], xs[3]; int n = 0; if (axis == 'x') { del1 = x[1] - c1; del2 = x[2] - c2; - r = sqrt(del1*del1 + del2*del2); - currentradius = radiuslo + (x[0]-lo)*(radiushi-radiuslo)/(hi-lo); + r = sqrt(del1 * del1 + del2 * del2); + currentradius = radiuslo + (x[0] - lo) * (radiushi - radiuslo) / (hi - lo); // x is exterior to cone @@ -234,23 +260,22 @@ int RegCone::surface_interior(double *x, double cutoff) if (r > 0.0 && !open_faces[2]) { surflo[0] = lo; - surflo[1] = c1 + del1*radiuslo/r; - surflo[2] = c2 + del2*radiuslo/r; + surflo[1] = c1 + del1 * radiuslo / r; + surflo[2] = c2 + del2 * radiuslo / r; surfhi[0] = hi; - surfhi[1] = c1 + del1*radiushi/r; - surfhi[2] = c2 + del2*radiushi/r; - point_on_line_segment(surflo,surfhi,x,xs); + surfhi[1] = c1 + del1 * radiushi / r; + surfhi[2] = c2 + del2 * radiushi / r; + point_on_line_segment(surflo, surfhi, x, xs); delx = x[0] - xs[0]; dely = x[1] - xs[1]; delz = x[2] - xs[2]; - dist = sqrt(delx*delx + dely*dely + delz*delz); + dist = sqrt(delx * delx + dely * dely + delz * delz); if (dist < cutoff) { contact[n].r = dist; contact[n].delx = delx; contact[n].dely = dely; contact[n].delz = delz; - contact[n].radius = -2.0*(radiuslo + (xs[0]-lo)* - (radiushi-radiuslo)/(hi-lo)); + contact[n].radius = -2.0 * (radiuslo + (xs[0] - lo) * (radiushi - radiuslo) / (hi - lo)); contact[n].iwall = 2; n++; } @@ -278,9 +303,8 @@ int RegCone::surface_interior(double *x, double cutoff) } else if (axis == 'y') { del1 = x[0] - c1; del2 = x[2] - c2; - r = sqrt(del1*del1 + del2*del2); - currentradius = radiuslo + (x[1]-lo)* - (radiushi-radiuslo)/(hi-lo); + r = sqrt(del1 * del1 + del2 * del2); + currentradius = radiuslo + (x[1] - lo) * (radiushi - radiuslo) / (hi - lo); // y is exterior to cone @@ -291,25 +315,24 @@ int RegCone::surface_interior(double *x, double cutoff) // surfhi = pt on outer circle of top end plane, same dir as y vs axis if (r > 0.0 && !open_faces[2]) { - surflo[0] = c1 + del1*radiuslo/r; + surflo[0] = c1 + del1 * radiuslo / r; surflo[1] = lo; - surflo[2] = c2 + del2*radiuslo/r; - surfhi[0] = c1 + del1*radiushi/r; + surflo[2] = c2 + del2 * radiuslo / r; + surfhi[0] = c1 + del1 * radiushi / r; surfhi[1] = hi; - surfhi[2] = c2 + del2*radiushi/r; - point_on_line_segment(surflo,surfhi,x,xs); + surfhi[2] = c2 + del2 * radiushi / r; + point_on_line_segment(surflo, surfhi, x, xs); delx = x[0] - xs[0]; dely = x[1] - xs[1]; delz = x[2] - xs[2]; - dist = sqrt(delx*delx + dely*dely + delz*delz); + dist = sqrt(delx * delx + dely * dely + delz * delz); if (dist < cutoff) { contact[n].r = dist; contact[n].delx = delx; contact[n].dely = dely; contact[n].delz = delz; contact[n].iwall = 2; - contact[n].radius = -2.0*(radiuslo + (xs[1]-lo)* - (radiushi-radiuslo)/(hi-lo)); + contact[n].radius = -2.0 * (radiuslo + (xs[1] - lo) * (radiushi - radiuslo) / (hi - lo)); n++; } } @@ -336,8 +359,8 @@ int RegCone::surface_interior(double *x, double cutoff) } else { del1 = x[0] - c1; del2 = x[1] - c2; - r = sqrt(del1*del1 + del2*del2); - currentradius = radiuslo + (x[2]-lo)*(radiushi-radiuslo)/(hi-lo); + r = sqrt(del1 * del1 + del2 * del2); + currentradius = radiuslo + (x[2] - lo) * (radiushi - radiuslo) / (hi - lo); // z is exterior to cone @@ -348,31 +371,30 @@ int RegCone::surface_interior(double *x, double cutoff) // surfhi = pt on outer circle of top end plane, same dir as z vs axis if (r > 0.0 && !open_faces[2]) { - surflo[0] = c1 + del1*radiuslo/r; - surflo[1] = c2 + del2*radiuslo/r; + surflo[0] = c1 + del1 * radiuslo / r; + surflo[1] = c2 + del2 * radiuslo / r; surflo[2] = lo; - surfhi[0] = c1 + del1*radiushi/r; - surfhi[1] = c2 + del2*radiushi/r; + surfhi[0] = c1 + del1 * radiushi / r; + surfhi[1] = c2 + del2 * radiushi / r; surfhi[2] = hi; - point_on_line_segment(surflo,surfhi,x,xs); + point_on_line_segment(surflo, surfhi, x, xs); delx = x[0] - xs[0]; dely = x[1] - xs[1]; delz = x[2] - xs[2]; - dist = sqrt(delx*delx + dely*dely + delz*delz); + dist = sqrt(delx * delx + dely * dely + delz * delz); if (dist < cutoff) { contact[n].r = dist; contact[n].delx = delx; contact[n].dely = dely; contact[n].delz = delz; contact[n].iwall = 2; - contact[n].radius = -2.0*(radiuslo + (xs[2]-lo)* - (radiushi-radiuslo)/(hi-lo)); + contact[n].radius = -2.0 * (radiuslo + (xs[2] - lo) * (radiushi - radiuslo) / (hi - lo)); n++; } } delta = x[2] - lo; - if (delta < cutoff && !open_faces[0]) { + if (delta < cutoff && !open_faces[0]) { contact[n].r = delta; contact[n].delz = delta; contact[n].delx = contact[n].dely = 0.0; @@ -381,7 +403,7 @@ int RegCone::surface_interior(double *x, double cutoff) n++; } delta = hi - x[2]; - if (delta < cutoff && !open_faces[1]) { + if (delta < cutoff && !open_faces[1]) { contact[n].r = delta; contact[n].delz = -delta; contact[n].delx = contact[n].dely = 0.0; @@ -402,14 +424,14 @@ int RegCone::surface_interior(double *x, double cutoff) int RegCone::surface_exterior(double *x, double cutoff) { - double del1,del2,r,currentradius,distsq,distsqprev,crad; - double corner1[3],corner2[3],corner3[3],corner4[3],xp[3],nearest[3]; + double del1, del2, r, currentradius, distsq, distsqprev, crad; + double corner1[3], corner2[3], corner3[3], corner4[3], xp[3], nearest[3]; if (axis == 'x') { del1 = x[1] - c1; del2 = x[2] - c2; - r = sqrt(del1*del1 + del2*del2); - currentradius = radiuslo + (x[0]-lo)*(radiushi-radiuslo)/(hi-lo); + r = sqrt(del1 * del1 + del2 * del2); + currentradius = radiuslo + (x[0] - lo) * (radiushi - radiuslo) / (hi - lo); // radius of curvature, only used for granular walls @@ -418,8 +440,7 @@ int RegCone::surface_exterior(double *x, double cutoff) // x is far enough from cone that there is no contact // x is interior to cone - if (r >= maxradius+cutoff || x[0] <= lo-cutoff || x[0] >= hi+cutoff) - return 0; + if (r >= maxradius + cutoff || x[0] <= lo - cutoff || x[0] >= hi + cutoff) return 0; if (r < currentradius && x[0] > lo && x[0] < hi) return 0; // x is exterior to cone or on its surface @@ -430,11 +451,11 @@ int RegCone::surface_exterior(double *x, double cutoff) // do not add contact point if r >= cutoff corner1[0] = lo; - corner1[1] = c1 + del1*radiuslo/r; - corner1[2] = c2 + del2*radiuslo/r; + corner1[1] = c1 + del1 * radiuslo / r; + corner1[2] = c2 + del2 * radiuslo / r; corner2[0] = hi; - corner2[1] = c1 + del1*radiushi/r; - corner2[2] = c2 + del2*radiushi/r; + corner2[1] = c1 + del1 * radiushi / r; + corner2[2] = c2 + del2 * radiushi / r; corner3[0] = lo; corner3[1] = c1; corner3[2] = c2; @@ -445,27 +466,27 @@ int RegCone::surface_exterior(double *x, double cutoff) distsq = BIG; if (!open_faces[2]) { - point_on_line_segment(corner1,corner2,x,xp); - distsq = closest(x,xp,nearest,distsq); - crad = -2.0*(radiuslo + (nearest[0]-lo)*(radiushi-radiuslo)/(hi-lo)); + point_on_line_segment(corner1, corner2, x, xp); + distsq = closest(x, xp, nearest, distsq); + crad = -2.0 * (radiuslo + (nearest[0] - lo) * (radiushi - radiuslo) / (hi - lo)); } if (!open_faces[0]) { - point_on_line_segment(corner1,corner3,x,xp); + point_on_line_segment(corner1, corner3, x, xp); distsqprev = distsq; - distsq = closest(x,xp,nearest,distsq); + distsq = closest(x, xp, nearest, distsq); if (distsq < distsqprev) crad = 0.0; } if (!open_faces[1]) { - point_on_line_segment(corner2,corner4,x,xp); + point_on_line_segment(corner2, corner4, x, xp); distsqprev = distsq; - distsq = closest(x,xp,nearest,distsq); + distsq = closest(x, xp, nearest, distsq); if (distsq < distsqprev) crad = 0.0; } if (distsq == BIG) return 0; - add_contact(0,x,nearest[0],nearest[1],nearest[2]); + add_contact(0, x, nearest[0], nearest[1], nearest[2]); contact[0].radius = crad; contact[0].iwall = 0; if (contact[0].r < cutoff) return 1; @@ -474,8 +495,8 @@ int RegCone::surface_exterior(double *x, double cutoff) } else if (axis == 'y') { del1 = x[0] - c1; del2 = x[2] - c2; - r = sqrt(del1*del1 + del2*del2); - currentradius = radiuslo + (x[1]-lo)*(radiushi-radiuslo)/(hi-lo); + r = sqrt(del1 * del1 + del2 * del2); + currentradius = radiuslo + (x[1] - lo) * (radiushi - radiuslo) / (hi - lo); // radius of curvature, only used for granular walls @@ -484,8 +505,7 @@ int RegCone::surface_exterior(double *x, double cutoff) // y is far enough from cone that there is no contact // y is interior to cone - if (r >= maxradius+cutoff || - x[1] <= lo-cutoff || x[1] >= hi+cutoff) return 0; + if (r >= maxradius + cutoff || x[1] <= lo - cutoff || x[1] >= hi + cutoff) return 0; if (r < currentradius && x[1] > lo && x[1] < hi) return 0; // y is exterior to cone or on its surface @@ -495,12 +515,12 @@ int RegCone::surface_exterior(double *x, double cutoff) // could be edge of cone // do not add contact point if r >= cutoff - corner1[0] = c1 + del1*radiuslo/r; + corner1[0] = c1 + del1 * radiuslo / r; corner1[1] = lo; - corner1[2] = c2 + del2*radiuslo/r; - corner2[0] = c1 + del1*radiushi/r; + corner1[2] = c2 + del2 * radiuslo / r; + corner2[0] = c1 + del1 * radiushi / r; corner2[1] = hi; - corner2[2] = c2 + del2*radiushi/r; + corner2[2] = c2 + del2 * radiushi / r; corner3[0] = c1; corner3[1] = lo; corner3[2] = c2; @@ -511,26 +531,26 @@ int RegCone::surface_exterior(double *x, double cutoff) distsq = BIG; if (!open_faces[2]) { - point_on_line_segment(corner1,corner2,x,xp); - distsq = closest(x,xp,nearest,distsq); - crad = -2.0*(radiuslo + (nearest[1]-lo)*(radiushi-radiuslo)/(hi-lo)); + point_on_line_segment(corner1, corner2, x, xp); + distsq = closest(x, xp, nearest, distsq); + crad = -2.0 * (radiuslo + (nearest[1] - lo) * (radiushi - radiuslo) / (hi - lo)); } if (!open_faces[0]) { - point_on_line_segment(corner1,corner3,x,xp); + point_on_line_segment(corner1, corner3, x, xp); distsqprev = distsq; - distsq = closest(x,xp,nearest,distsq); + distsq = closest(x, xp, nearest, distsq); if (distsq < distsqprev) crad = 0; } if (!open_faces[1]) { - point_on_line_segment(corner2,corner4,x,xp); + point_on_line_segment(corner2, corner4, x, xp); distsqprev = distsq; - distsq = closest(x,xp,nearest,distsq); + distsq = closest(x, xp, nearest, distsq); if (distsq < distsqprev) crad = 0; } - add_contact(0,x,nearest[0],nearest[1],nearest[2]); + add_contact(0, x, nearest[0], nearest[1], nearest[2]); contact[0].radius = crad; contact[0].iwall = 0; if (contact[0].r < cutoff) return 1; @@ -539,8 +559,8 @@ int RegCone::surface_exterior(double *x, double cutoff) } else { del1 = x[0] - c1; del2 = x[1] - c2; - r = sqrt(del1*del1 + del2*del2); - currentradius = radiuslo + (x[2]-lo)*(radiushi-radiuslo)/(hi-lo); + r = sqrt(del1 * del1 + del2 * del2); + currentradius = radiuslo + (x[2] - lo) * (radiushi - radiuslo) / (hi - lo); // radius of curvature, only used for granular walls @@ -549,8 +569,7 @@ int RegCone::surface_exterior(double *x, double cutoff) // z is far enough from cone that there is no contact // z is interior to cone - if (r >= maxradius+cutoff || x[2] <= lo-cutoff || x[2] >= hi+cutoff) - return 0; + if (r >= maxradius + cutoff || x[2] <= lo - cutoff || x[2] >= hi + cutoff) return 0; if (r < currentradius && x[2] > lo && x[2] < hi) return 0; // z is exterior to cone or on its surface @@ -560,11 +579,11 @@ int RegCone::surface_exterior(double *x, double cutoff) // could be edge of cone // do not add contact point if r >= cutoff - corner1[0] = c1 + del1*radiuslo/r; - corner1[1] = c2 + del2*radiuslo/r; + corner1[0] = c1 + del1 * radiuslo / r; + corner1[1] = c2 + del2 * radiuslo / r; corner1[2] = lo; - corner2[0] = c1 + del1*radiushi/r; - corner2[1] = c2 + del2*radiushi/r; + corner2[0] = c1 + del1 * radiushi / r; + corner2[1] = c2 + del2 * radiushi / r; corner2[2] = hi; corner3[0] = c1; corner3[1] = c2; @@ -576,26 +595,26 @@ int RegCone::surface_exterior(double *x, double cutoff) distsq = BIG; if (!open_faces[2]) { - point_on_line_segment(corner1,corner2,x,xp); - distsq = closest(x,xp,nearest,distsq); - crad = -2.0*(radiuslo + (nearest[2]-lo)*(radiushi-radiuslo)/(hi-lo)); + point_on_line_segment(corner1, corner2, x, xp); + distsq = closest(x, xp, nearest, distsq); + crad = -2.0 * (radiuslo + (nearest[2] - lo) * (radiushi - radiuslo) / (hi - lo)); } if (!open_faces[0]) { - point_on_line_segment(corner1,corner3,x,xp); + point_on_line_segment(corner1, corner3, x, xp); distsqprev = distsq; - distsq = closest(x,xp,nearest,distsq); + distsq = closest(x, xp, nearest, distsq); if (distsq < distsqprev) crad = 0; } if (!open_faces[1]) { - point_on_line_segment(corner2,corner4,x,xp); + point_on_line_segment(corner2, corner4, x, xp); distsqprev = distsq; - distsq = closest(x,xp,nearest,distsq); + distsq = closest(x, xp, nearest, distsq); if (distsq < distsqprev) crad = 0; } - add_contact(0,x,nearest[0],nearest[1],nearest[2]); + add_contact(0, x, nearest[0], nearest[1], nearest[2]); contact[0].radius = crad; contact[0].iwall = 0; if (contact[0].r < cutoff) return 1; @@ -610,7 +629,7 @@ double RegCone::closest(double *x, double *near, double *nearest, double dsq) double delx = x[0] - near[0]; double dely = x[1] - near[1]; double delz = x[2] - near[2]; - double rsq = delx*delx + dely*dely + delz*delz; + double rsq = delx * delx + dely * dely + delz * delz; if (rsq >= dsq) return dsq; nearest[0] = near[0]; diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp index 259b855a66..601f70e66b 100644 --- a/src/region_cylinder.cpp +++ b/src/region_cylinder.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -25,94 +24,97 @@ using namespace LAMMPS_NS; -#define BIG 1.0e20 -enum{CONSTANT,VARIABLE}; +static constexpr double BIG = 1.0e20; + +enum { CONSTANT, VARIABLE }; /* ---------------------------------------------------------------------- */ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) : - Region(lmp, narg, arg), c1str(nullptr), c2str(nullptr), rstr(nullptr) + Region(lmp, narg, arg), c1str(nullptr), c2str(nullptr), rstr(nullptr) { - options(narg-8,&arg[8]); + options(narg - 8, &arg[8]); // check open face settings if (openflag) - for (int i=3; i<6; i++) - if (open_faces[i]) error->all(FLERR,"Illegal region cylinder open face: {}", i+1); + for (int i = 3; i < 6; i++) + if (open_faces[i]) error->all(FLERR, "Illegal region cylinder open face: {}", i + 1); - if (strcmp(arg[2],"x") != 0 && strcmp(arg[2],"y") != 0 && strcmp(arg[2],"z") != 0) - error->all(FLERR,"Illegal region cylinder axis: {}", arg[2]); + if (strcmp(arg[2], "x") != 0 && strcmp(arg[2], "y") != 0 && strcmp(arg[2], "z") != 0) + error->all(FLERR, "Illegal region cylinder axis: {}", arg[2]); axis = arg[2][0]; if (axis == 'x') { - if (utils::strmatch(arg[3],"^v_")) { - c1str = utils::strdup(arg[3]+2); + if (utils::strmatch(arg[3], "^v_")) { + c1str = utils::strdup(arg[3] + 2); c1 = 0.0; c1style = VARIABLE; varshape = 1; } else { - c1 = yscale*utils::numeric(FLERR,arg[3],false,lmp); + c1 = yscale * utils::numeric(FLERR, arg[3], false, lmp); c1style = CONSTANT; } - if (utils::strmatch(arg[4],"^v_")) { - c2str = utils::strdup(arg[4]+2); + if (utils::strmatch(arg[4], "^v_")) { + c2str = utils::strdup(arg[4] + 2); c2 = 0.0; c2style = VARIABLE; varshape = 1; } else { - c2 = zscale*utils::numeric(FLERR,arg[4],false,lmp); + c2 = zscale * utils::numeric(FLERR, arg[4], false, lmp); c2style = CONSTANT; } } else if (axis == 'y') { - if (utils::strmatch(arg[3],"^v_")) { - c1str = utils::strdup(arg[3]+2); + if (utils::strmatch(arg[3], "^v_")) { + c1str = utils::strdup(arg[3] + 2); c1 = 0.0; c1style = VARIABLE; varshape = 1; } else { - c1 = xscale*utils::numeric(FLERR,arg[3],false,lmp); + c1 = xscale * utils::numeric(FLERR, arg[3], false, lmp); c1style = CONSTANT; } - if (utils::strmatch(arg[4],"^v_")) { - c2str = utils::strdup(arg[4]+2); + if (utils::strmatch(arg[4], "^v_")) { + c2str = utils::strdup(arg[4] + 2); c2 = 0.0; c2style = VARIABLE; varshape = 1; } else { - c2 = zscale*utils::numeric(FLERR,arg[4],false,lmp); + c2 = zscale * utils::numeric(FLERR, arg[4], false, lmp); c2style = CONSTANT; } } else if (axis == 'z') { - if (utils::strmatch(arg[3],"^v_")) { - c1str = utils::strdup(arg[3]+2); + if (utils::strmatch(arg[3], "^v_")) { + c1str = utils::strdup(arg[3] + 2); c1 = 0.0; c1style = VARIABLE; varshape = 1; } else { - c1 = xscale*utils::numeric(FLERR,arg[3],false,lmp); + c1 = xscale * utils::numeric(FLERR, arg[3], false, lmp); c1style = CONSTANT; } - if (utils::strmatch(arg[4],"^v_")) { - c2str = utils::strdup(arg[4]+2); + if (utils::strmatch(arg[4], "^v_")) { + c2str = utils::strdup(arg[4] + 2); c2 = 0.0; c2style = VARIABLE; varshape = 1; } else { - c2 = yscale*utils::numeric(FLERR,arg[4],false,lmp); + c2 = yscale * utils::numeric(FLERR, arg[4], false, lmp); c2style = CONSTANT; } } - if (utils::strmatch(arg[5],"^v_")) { - rstr = utils::strdup(arg[5]+2); + if (utils::strmatch(arg[5], "^v_")) { + rstr = utils::strdup(arg[5] + 2); radius = 0.0; rstyle = VARIABLE; varshape = 1; } else { - radius = utils::numeric(FLERR,arg[5],false,lmp); - if (axis == 'x') radius *= yscale; - else radius *= xscale; + radius = utils::numeric(FLERR, arg[5], false, lmp); + if (axis == 'x') + radius *= yscale; + else + radius *= xscale; rstyle = CONSTANT; } @@ -121,57 +123,75 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) : RegCylinder::shape_update(); } - if (strcmp(arg[6],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) { + if (strcmp(arg[6], "INF") == 0 || strcmp(arg[6], "EDGE") == 0) { if (domain->box_exist == 0) - error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); + error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); if (axis == 'x') { - if (strcmp(arg[6],"INF") == 0) lo = -BIG; - else if (domain->triclinic == 0) lo = domain->boxlo[0]; - else lo = domain->boxlo_bound[0]; + if (strcmp(arg[6], "INF") == 0) + lo = -BIG; + else if (domain->triclinic == 0) + lo = domain->boxlo[0]; + else + lo = domain->boxlo_bound[0]; } if (axis == 'y') { - if (strcmp(arg[6],"INF") == 0) lo = -BIG; - else if (domain->triclinic == 0) lo = domain->boxlo[1]; - else lo = domain->boxlo_bound[1]; + if (strcmp(arg[6], "INF") == 0) + lo = -BIG; + else if (domain->triclinic == 0) + lo = domain->boxlo[1]; + else + lo = domain->boxlo_bound[1]; } if (axis == 'z') { - if (strcmp(arg[6],"INF") == 0) lo = -BIG; - else if (domain->triclinic == 0) lo = domain->boxlo[2]; - else lo = domain->boxlo_bound[2]; + if (strcmp(arg[6], "INF") == 0) + lo = -BIG; + else if (domain->triclinic == 0) + lo = domain->boxlo[2]; + else + lo = domain->boxlo_bound[2]; } } else { - if (axis == 'x') lo = xscale*utils::numeric(FLERR,arg[6],false,lmp); - if (axis == 'y') lo = yscale*utils::numeric(FLERR,arg[6],false,lmp); - if (axis == 'z') lo = zscale*utils::numeric(FLERR,arg[6],false,lmp); + if (axis == 'x') lo = xscale * utils::numeric(FLERR, arg[6], false, lmp); + if (axis == 'y') lo = yscale * utils::numeric(FLERR, arg[6], false, lmp); + if (axis == 'z') lo = zscale * utils::numeric(FLERR, arg[6], false, lmp); } - if (strcmp(arg[7],"INF") == 0 || strcmp(arg[7],"EDGE") == 0) { + if (strcmp(arg[7], "INF") == 0 || strcmp(arg[7], "EDGE") == 0) { if (domain->box_exist == 0) - error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); + error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); if (axis == 'x') { - if (strcmp(arg[7],"INF") == 0) hi = BIG; - else if (domain->triclinic == 0) hi = domain->boxhi[0]; - else hi = domain->boxhi_bound[0]; + if (strcmp(arg[7], "INF") == 0) + hi = BIG; + else if (domain->triclinic == 0) + hi = domain->boxhi[0]; + else + hi = domain->boxhi_bound[0]; } if (axis == 'y') { - if (strcmp(arg[7],"INF") == 0) hi = BIG; - else if (domain->triclinic == 0) hi = domain->boxhi[1]; - else hi = domain->boxhi_bound[1]; + if (strcmp(arg[7], "INF") == 0) + hi = BIG; + else if (domain->triclinic == 0) + hi = domain->boxhi[1]; + else + hi = domain->boxhi_bound[1]; } if (axis == 'z') { - if (strcmp(arg[7],"INF") == 0) hi = BIG; - else if (domain->triclinic == 0) hi = domain->boxhi[2]; - else hi = domain->boxhi_bound[2]; + if (strcmp(arg[7], "INF") == 0) + hi = BIG; + else if (domain->triclinic == 0) + hi = domain->boxhi[2]; + else + hi = domain->boxhi_bound[2]; } } else { - if (axis == 'x') hi = xscale*utils::numeric(FLERR,arg[7],false,lmp); - if (axis == 'y') hi = yscale*utils::numeric(FLERR,arg[7],false,lmp); - if (axis == 'z') hi = zscale*utils::numeric(FLERR,arg[7],false,lmp); + if (axis == 'x') hi = xscale * utils::numeric(FLERR, arg[7], false, lmp); + if (axis == 'y') hi = yscale * utils::numeric(FLERR, arg[7], false, lmp); + if (axis == 'z') hi = zscale * utils::numeric(FLERR, arg[7], false, lmp); } // error check - if (radius <= 0.0) error->all(FLERR,"Illegal radius {} in region cylinder command", radius); + if (radius <= 0.0) error->all(FLERR, "Illegal radius {} in region cylinder command", radius); // extent of cylinder // for variable radius, uses initial radius @@ -202,25 +222,28 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) : extent_zlo = lo; extent_zhi = hi; } - } else bboxflag = 0; + } else + bboxflag = 0; // particle could be close to cylinder surface and 2 ends // particle can only touch surface and 1 end cmax = 3; contact = new Contact[cmax]; - if (interior) tmax = 2; - else tmax = 1; + if (interior) + tmax = 2; + else + tmax = 1; } /* ---------------------------------------------------------------------- */ RegCylinder::~RegCylinder() { - delete [] c1str; - delete [] c2str; - delete [] rstr; - delete [] contact; + delete[] c1str; + delete[] c2str; + delete[] rstr; + delete[] contact; } /* ---------------------------------------------------------------------- */ @@ -238,27 +261,33 @@ void RegCylinder::init() int RegCylinder::inside(double x, double y, double z) { - double del1,del2,dist; + double del1, del2, dist; int inside; if (axis == 'x') { del1 = y - c1; del2 = z - c2; - dist = sqrt(del1*del1 + del2*del2); - if (dist <= radius && x >= lo && x <= hi) inside = 1; - else inside = 0; + dist = sqrt(del1 * del1 + del2 * del2); + if (dist <= radius && x >= lo && x <= hi) + inside = 1; + else + inside = 0; } else if (axis == 'y') { del1 = x - c1; del2 = z - c2; - dist = sqrt(del1*del1 + del2*del2); - if (dist <= radius && y >= lo && y <= hi) inside = 1; - else inside = 0; + dist = sqrt(del1 * del1 + del2 * del2); + if (dist <= radius && y >= lo && y <= hi) + inside = 1; + else + inside = 0; } else { del1 = x - c1; del2 = y - c2; - dist = sqrt(del1*del1 + del2*del2); - if (dist <= radius && z >= lo && z <= hi) inside = 1; - else inside = 0; + dist = sqrt(del1 * del1 + del2 * del2); + if (dist <= radius && z >= lo && z <= hi) + inside = 1; + else + inside = 0; } return inside; @@ -274,14 +303,14 @@ int RegCylinder::inside(double x, double y, double z) int RegCylinder::surface_interior(double *x, double cutoff) { - double del1,del2,r,delta; + double del1, del2, r, delta; int n = 0; if (axis == 'x') { del1 = x[1] - c1; del2 = x[2] - c2; - r = sqrt(del1*del1 + del2*del2); + r = sqrt(del1 * del1 + del2 * del2); // x is exterior to cylinder @@ -293,9 +322,9 @@ int RegCylinder::surface_interior(double *x, double cutoff) if (delta < cutoff && r > 0.0 && !open_faces[2]) { contact[n].r = delta; contact[n].delx = 0.0; - contact[n].dely = del1*(1.0-radius/r); - contact[n].delz = del2*(1.0-radius/r); - contact[n].radius = -2.0*radius; + contact[n].dely = del1 * (1.0 - radius / r); + contact[n].delz = del2 * (1.0 - radius / r); + contact[n].radius = -2.0 * radius; contact[n].iwall = 2; contact[n].varflag = 1; n++; @@ -324,7 +353,7 @@ int RegCylinder::surface_interior(double *x, double cutoff) } else if (axis == 'y') { del1 = x[0] - c1; del2 = x[2] - c2; - r = sqrt(del1*del1 + del2*del2); + r = sqrt(del1 * del1 + del2 * del2); // y is exterior to cylinder @@ -335,10 +364,10 @@ int RegCylinder::surface_interior(double *x, double cutoff) delta = radius - r; if (delta < cutoff && r > 0.0 && !open_faces[2]) { contact[n].r = delta; - contact[n].delx = del1*(1.0-radius/r); + contact[n].delx = del1 * (1.0 - radius / r); contact[n].dely = 0.0; - contact[n].delz = del2*(1.0-radius/r); - contact[n].radius = -2.0*radius; + contact[n].delz = del2 * (1.0 - radius / r); + contact[n].radius = -2.0 * radius; contact[n].iwall = 2; contact[n].varflag = 1; n++; @@ -367,7 +396,7 @@ int RegCylinder::surface_interior(double *x, double cutoff) } else { del1 = x[0] - c1; del2 = x[1] - c2; - r = sqrt(del1*del1 + del2*del2); + r = sqrt(del1 * del1 + del2 * del2); // z is exterior to cylinder @@ -378,10 +407,10 @@ int RegCylinder::surface_interior(double *x, double cutoff) delta = radius - r; if (delta < cutoff && r > 0.0 && !open_faces[2]) { contact[n].r = delta; - contact[n].delx = del1*(1.0-radius/r); - contact[n].dely = del2*(1.0-radius/r); + contact[n].delx = del1 * (1.0 - radius / r); + contact[n].dely = del2 * (1.0 - radius / r); contact[n].delz = 0.0; - contact[n].radius = -2.0*radius; + contact[n].radius = -2.0 * radius; contact[n].iwall = 2; contact[n].varflag = 1; n++; @@ -419,12 +448,12 @@ int RegCylinder::surface_interior(double *x, double cutoff) int RegCylinder::surface_exterior(double *x, double cutoff) { - double del1,del2,r; - double xp,yp,zp; + double del1, del2, r; + double xp, yp, zp; double dx, dr, dr2, d2, d2prev; - // radius of curvature for granular - // 0 for flat surfaces (infinite case), 2*radius for curved portion + // radius of curvature for granular + // 0 for flat surfaces (infinite case), 2*radius for curved portion double crad = 0.0; int varflag = 0; @@ -432,12 +461,12 @@ int RegCylinder::surface_exterior(double *x, double cutoff) if (axis == 'x') { del1 = x[1] - c1; del2 = x[2] - c2; - r = sqrt(del1*del1 + del2*del2); + r = sqrt(del1 * del1 + del2 * del2); // x is far enough from cylinder that there is no contact // x is interior to cylinder - if (r >= radius+cutoff || x[0] <= lo-cutoff || x[0] >= hi+cutoff) return 0; + if (r >= radius + cutoff || x[0] <= lo - cutoff || x[0] >= hi + cutoff) return 0; if (r < radius && x[0] > lo && x[0] < hi) return 0; // x is exterior to cylinder or on its surface @@ -448,48 +477,51 @@ int RegCylinder::surface_exterior(double *x, double cutoff) d2prev = BIG; if (!openflag) { if (r > radius) { - yp = c1 + del1*radius/r; - zp = c2 + del2*radius/r; - crad = 2.0*radius; + yp = c1 + del1 * radius / r; + zp = c2 + del2 * radius / r; + crad = 2.0 * radius; varflag = 1; } else { yp = x[1]; zp = x[2]; } - if (x[0] < lo) xp = lo; - else if (x[0] > hi) xp = hi; - else xp = x[0]; + if (x[0] < lo) + xp = lo; + else if (x[0] > hi) + xp = hi; + else + xp = x[0]; } else { - // closest point on curved surface + // closest point on curved surface dr = r - radius; - dr2 = dr*dr; + dr2 = dr * dr; if (!open_faces[2]) { - yp = c1 + del1*radius/r; - zp = c2 + del2*radius/r; + yp = c1 + del1 * radius / r; + zp = c2 + del2 * radius / r; if (x[0] < lo) { - dx = lo-x[0]; + dx = lo - x[0]; xp = lo; - } - else if (x[0] > hi) { - dx = x[0]-hi; + } else if (x[0] > hi) { + dx = x[0] - hi; xp = hi; - } - else { + } else { dx = 0; xp = x[0]; } - d2 = d2prev = dr2 + dx*dx; + d2 = d2prev = dr2 + dx * dx; } // closest point on bottom cap if (!open_faces[0]) { dx = lo - x[0]; - if (r < radius) d2 = dx*dx; - else d2 = dr2 + dx*dx; + if (r < radius) + d2 = dx * dx; + else + d2 = dr2 + dx * dx; if (d2 < d2prev) { xp = lo; if (r < radius) { @@ -504,8 +536,10 @@ int RegCylinder::surface_exterior(double *x, double cutoff) if (!open_faces[1]) { dx = hi - x[0]; - if (r < radius) d2 = dx*dx; - else d2 = dr2 + dx*dx; + if (r < radius) + d2 = dx * dx; + else + d2 = dr2 + dx * dx; if (d2 < d2prev) { xp = hi; if (r < radius) { @@ -516,7 +550,7 @@ int RegCylinder::surface_exterior(double *x, double cutoff) } } - add_contact(0,x,xp,yp,zp); + add_contact(0, x, xp, yp, zp); contact[0].radius = crad; contact[0].varflag = varflag; contact[0].iwall = 0; @@ -526,12 +560,12 @@ int RegCylinder::surface_exterior(double *x, double cutoff) } else if (axis == 'y') { del1 = x[0] - c1; del2 = x[2] - c2; - r = sqrt(del1*del1 + del2*del2); + r = sqrt(del1 * del1 + del2 * del2); // y is far enough from cylinder that there is no contact // y is interior to cylinder - if (r >= radius+cutoff || x[1] <= lo-cutoff || x[1] >= hi+cutoff) return 0; + if (r >= radius + cutoff || x[1] <= lo - cutoff || x[1] >= hi + cutoff) return 0; if (r < radius && x[1] > lo && x[1] < hi) return 0; // y is exterior to cylinder or on its surface @@ -542,48 +576,51 @@ int RegCylinder::surface_exterior(double *x, double cutoff) d2prev = BIG; if (!openflag) { if (r > radius) { - xp = c1 + del1*radius/r; - zp = c2 + del2*radius/r; - crad = 2.0*radius; + xp = c1 + del1 * radius / r; + zp = c2 + del2 * radius / r; + crad = 2.0 * radius; varflag = 1; } else { xp = x[0]; zp = x[2]; } - if (x[1] < lo) yp = lo; - else if (x[1] > hi) yp = hi; - else yp = x[1]; + if (x[1] < lo) + yp = lo; + else if (x[1] > hi) + yp = hi; + else + yp = x[1]; } else { - // closest point on curved surface + // closest point on curved surface dr = r - radius; - dr2 = dr*dr; + dr2 = dr * dr; if (!open_faces[2]) { - xp = c1 + del1*radius/r; - zp = c2 + del2*radius/r; + xp = c1 + del1 * radius / r; + zp = c2 + del2 * radius / r; if (x[1] < lo) { - dx = lo-x[1]; + dx = lo - x[1]; yp = lo; - } - else if (x[1] > hi) { - dx = x[1]-hi; + } else if (x[1] > hi) { + dx = x[1] - hi; yp = hi; - } - else { + } else { dx = 0; yp = x[1]; } - d2 = d2prev = dr2 + dx*dx; + d2 = d2prev = dr2 + dx * dx; } // closest point on bottom cap if (!open_faces[0]) { dx = lo - x[1]; - if (r < radius) d2 = dx*dx; - else d2 = dr2 + dx*dx; + if (r < radius) + d2 = dx * dx; + else + d2 = dr2 + dx * dx; if (d2 < d2prev) { yp = lo; if (r < radius) { @@ -598,8 +635,10 @@ int RegCylinder::surface_exterior(double *x, double cutoff) if (!open_faces[1]) { dx = hi - x[1]; - if (r < radius) d2 = dx*dx; - else d2 = dr2 + dx*dx; + if (r < radius) + d2 = dx * dx; + else + d2 = dr2 + dx * dx; if (d2 < d2prev) { yp = hi; if (r < radius) { @@ -610,7 +649,7 @@ int RegCylinder::surface_exterior(double *x, double cutoff) } } - add_contact(0,x,xp,yp,zp); + add_contact(0, x, xp, yp, zp); contact[0].radius = crad; contact[0].varflag = varflag; contact[0].iwall = 0; @@ -620,12 +659,12 @@ int RegCylinder::surface_exterior(double *x, double cutoff) } else { del1 = x[0] - c1; del2 = x[1] - c2; - r = sqrt(del1*del1 + del2*del2); + r = sqrt(del1 * del1 + del2 * del2); // z is far enough from cylinder that there is no contact // z is interior to cylinder - if (r >= radius+cutoff || x[2] <= lo-cutoff || x[2] >= hi+cutoff) return 0; + if (r >= radius + cutoff || x[2] <= lo - cutoff || x[2] >= hi + cutoff) return 0; if (r < radius && x[2] > lo && x[2] < hi) return 0; // z is exterior to cylinder or on its surface @@ -636,46 +675,51 @@ int RegCylinder::surface_exterior(double *x, double cutoff) d2prev = BIG; if (!openflag) { if (r > radius) { - xp = c1 + del1*radius/r; - yp = c2 + del2*radius/r; - crad = 2.0*radius; + xp = c1 + del1 * radius / r; + yp = c2 + del2 * radius / r; + crad = 2.0 * radius; varflag = 1; } else { xp = x[0]; yp = x[1]; } - if (x[2] < lo) zp = lo; - else if (x[2] > hi) zp = hi; - else zp = x[2]; + if (x[2] < lo) + zp = lo; + else if (x[2] > hi) + zp = hi; + else + zp = x[2]; } else { - // closest point on curved surface + // closest point on curved surface dr = r - radius; - dr2 = dr*dr; + dr2 = dr * dr; if (!open_faces[2]) { - xp = c1 + del1*radius/r; - yp = c2 + del2*radius/r; + xp = c1 + del1 * radius / r; + yp = c2 + del2 * radius / r; if (x[2] < lo) { - dx = lo-x[2]; + dx = lo - x[2]; zp = lo; } else if (x[2] > hi) { - dx = x[2]-hi; + dx = x[2] - hi; zp = hi; } else { dx = 0; zp = x[2]; } - d2prev = dr2 + dx*dx; + d2prev = dr2 + dx * dx; } // closest point on bottom cap if (!open_faces[0]) { dx = lo - x[2]; - if (r < radius) d2 = dx*dx; - else d2 = dr2 + dx*dx; + if (r < radius) + d2 = dx * dx; + else + d2 = dr2 + dx * dx; if (d2 < d2prev) { zp = lo; if (r < radius) { @@ -690,8 +734,10 @@ int RegCylinder::surface_exterior(double *x, double cutoff) if (!open_faces[1]) { dx = hi - x[2]; - if (r < radius) d2 = dx*dx; - else d2 = dr2 + dx*dx; + if (r < radius) + d2 = dx * dx; + else + d2 = dr2 + dx * dx; if (d2 < d2prev) { zp = hi; if (r < radius) { @@ -702,7 +748,7 @@ int RegCylinder::surface_exterior(double *x, double cutoff) } } - add_contact(0,x,xp,yp,zp); + add_contact(0, x, xp, yp, zp); contact[0].radius = crad; contact[0].varflag = varflag; contact[0].iwall = 0; @@ -721,22 +767,21 @@ void RegCylinder::shape_update() if (c2style == VARIABLE) c2 = input->variable->compute_equal(c2var); if (rstyle == VARIABLE) { radius = input->variable->compute_equal(rvar); - if (radius < 0.0) - error->one(FLERR,"Variable evaluation in region gave bad value"); + if (radius < 0.0) error->one(FLERR, "Variable evaluation in region gave bad value"); } if (axis == 'x') { if (c1style == VARIABLE) c1 *= yscale; if (c2style == VARIABLE) c2 *= zscale; - if (rstyle == VARIABLE) radius *= yscale; + if (rstyle == VARIABLE) radius *= yscale; } else if (axis == 'y') { if (c1style == VARIABLE) c1 *= xscale; if (c2style == VARIABLE) c2 *= zscale; - if (rstyle == VARIABLE) radius *= xscale; - } else { // axis == 'z' + if (rstyle == VARIABLE) radius *= xscale; + } else { // axis == 'z' if (c1style == VARIABLE) c1 *= xscale; if (c2style == VARIABLE) c2 *= yscale; - if (rstyle == VARIABLE) radius *= xscale; + if (rstyle == VARIABLE) radius *= xscale; } } @@ -748,30 +793,26 @@ void RegCylinder::variable_check() { if (c1style == VARIABLE) { c1var = input->variable->find(c1str); - if (c1var < 0) - error->all(FLERR,"Variable name for region cylinder does not exist"); + if (c1var < 0) error->all(FLERR, "Variable {} for region cylinder does not exist", c1str); if (!input->variable->equalstyle(c1var)) - error->all(FLERR,"Variable for region cylinder is invalid style"); + error->all(FLERR, "Variable {} for region cylinder is invalid style", c1str); } if (c2style == VARIABLE) { c2var = input->variable->find(c2str); - if (c2var < 0) - error->all(FLERR,"Variable name for region cylinder does not exist"); + if (c2var < 0) error->all(FLERR, "Variable {} for region cylinder does not exist", c2str); if (!input->variable->equalstyle(c2var)) - error->all(FLERR,"Variable for region cylinder is invalid style"); + error->all(FLERR, "Variable {} for region cylinder is invalid style", c2str); } if (rstyle == VARIABLE) { rvar = input->variable->find(rstr); - if (rvar < 0) - error->all(FLERR,"Variable name for region cylinder does not exist"); + if (rvar < 0) error->all(FLERR, "Variable {} for region cylinder does not exist", rstr); if (!input->variable->equalstyle(rvar)) - error->all(FLERR,"Variable for region cylinder is invalid style"); + error->all(FLERR, "Variable {} for region cylinder is invalid style", rstr); } } - /* ---------------------------------------------------------------------- Set values needed to calculate velocity due to shape changes. These values do not depend on the contact, so this function is @@ -795,35 +836,34 @@ void RegCylinder::set_velocity_shape() xcenter[2] = 0; } forward_transform(xcenter[0], xcenter[1], xcenter[2]); - if (update->ntimestep > 0) rprev = prev[4]; - else rprev = radius; + if (update->ntimestep > 0) + rprev = prev[4]; + else + rprev = radius; prev[4] = radius; } - - /* ---------------------------------------------------------------------- add velocity due to shape change to wall velocity ------------------------------------------------------------------------- */ void RegCylinder::velocity_contact_shape(double *vwall, double *xc) { - double delx, dely, delz; // Displacement of contact point in x,y,z + double delx, dely, delz; // Displacement of contact point in x,y,z if (axis == 'x') { delx = 0; - dely = (xc[1] - xcenter[1])*(1 - rprev/radius); - delz = (xc[2] - xcenter[2])*(1 - rprev/radius); + dely = (xc[1] - xcenter[1]) * (1 - rprev / radius); + delz = (xc[2] - xcenter[2]) * (1 - rprev / radius); } else if (axis == 'y') { - delx = (xc[0] - xcenter[0])*(1 - rprev/radius); + delx = (xc[0] - xcenter[0]) * (1 - rprev / radius); dely = 0; - delz = (xc[2] - xcenter[2])*(1 - rprev/radius); + delz = (xc[2] - xcenter[2]) * (1 - rprev / radius); } else { - delx = (xc[0] - xcenter[0])*(1 - rprev/radius); - dely = (xc[1] - xcenter[1])*(1 - rprev/radius); + delx = (xc[0] - xcenter[0]) * (1 - rprev / radius); + dely = (xc[1] - xcenter[1]) * (1 - rprev / radius); delz = 0; } - vwall[0] += delx/update->dt; - vwall[1] += dely/update->dt; - vwall[2] += delz/update->dt; + vwall[0] += delx / update->dt; + vwall[1] += dely / update->dt; + vwall[2] += delz / update->dt; } - diff --git a/src/region_plane.cpp b/src/region_plane.cpp index 06e7c467d7..154b072633 100644 --- a/src/region_plane.cpp +++ b/src/region_plane.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -22,22 +21,23 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -RegPlane::RegPlane(LAMMPS *lmp, int narg, char **arg) : - Region(lmp, narg, arg) +RegPlane::RegPlane(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) { - options(narg-8,&arg[8]); + options(narg - 8, &arg[8]); - xp = xscale*utils::numeric(FLERR,arg[2],false,lmp); - yp = yscale*utils::numeric(FLERR,arg[3],false,lmp); - zp = zscale*utils::numeric(FLERR,arg[4],false,lmp); - normal[0] = xscale*utils::numeric(FLERR,arg[5],false,lmp); - normal[1] = yscale*utils::numeric(FLERR,arg[6],false,lmp); - normal[2] = zscale*utils::numeric(FLERR,arg[7],false,lmp); + xp = xscale * utils::numeric(FLERR, arg[2], false, lmp); + yp = yscale * utils::numeric(FLERR, arg[3], false, lmp); + zp = zscale * utils::numeric(FLERR, arg[4], false, lmp); + normal[0] = xscale * utils::numeric(FLERR, arg[5], false, lmp); + normal[1] = yscale * utils::numeric(FLERR, arg[6], false, lmp); + normal[2] = zscale * utils::numeric(FLERR, arg[7], false, lmp); // enforce unit normal - double rsq = normal[0]*normal[0] + normal[1]*normal[1] + normal[2]*normal[2]; - if (rsq == 0.0) error->all(FLERR,"Illegal region plane normal vector: {} {} {}", normal[0], normal[1], normal[2]); + double rsq = normal[0] * normal[0] + normal[1] * normal[1] + normal[2] * normal[2]; + if (rsq == 0.0) + error->all(FLERR, "Illegal region plane normal vector: {} {} {}", normal[0], normal[1], + normal[2]); normal[0] /= sqrt(rsq); normal[1] /= sqrt(rsq); normal[2] /= sqrt(rsq); @@ -54,7 +54,7 @@ RegPlane::RegPlane(LAMMPS *lmp, int narg, char **arg) : RegPlane::~RegPlane() { - delete [] contact; + delete[] contact; } /* ---------------------------------------------------------------------- @@ -65,7 +65,7 @@ RegPlane::~RegPlane() int RegPlane::inside(double x, double y, double z) { - double dot = (x-xp)*normal[0] + (y-yp)*normal[1] + (z-zp)*normal[2]; + double dot = (x - xp) * normal[0] + (y - yp) * normal[1] + (z - zp) * normal[2]; if (dot >= 0.0) return 1; return 0; @@ -79,12 +79,12 @@ int RegPlane::inside(double x, double y, double z) int RegPlane::surface_interior(double *x, double cutoff) { - double dot = (x[0]-xp)*normal[0] + (x[1]-yp)*normal[1] + (x[2]-zp)*normal[2]; + double dot = (x[0] - xp) * normal[0] + (x[1] - yp) * normal[1] + (x[2] - zp) * normal[2]; if (dot < cutoff && dot >= 0.0) { contact[0].r = dot; - contact[0].delx = dot*normal[0]; - contact[0].dely = dot*normal[1]; - contact[0].delz = dot*normal[2]; + contact[0].delx = dot * normal[0]; + contact[0].dely = dot * normal[1]; + contact[0].delz = dot * normal[2]; contact[0].radius = 0; contact[0].iwall = 0; return 1; @@ -100,13 +100,13 @@ int RegPlane::surface_interior(double *x, double cutoff) int RegPlane::surface_exterior(double *x, double cutoff) { - double dot = (x[0]-xp)*normal[0] + (x[1]-yp)*normal[1] + (x[2]-zp)*normal[2]; + double dot = (x[0] - xp) * normal[0] + (x[1] - yp) * normal[1] + (x[2] - zp) * normal[2]; dot = -dot; if (dot < cutoff && dot >= 0.0) { contact[0].r = dot; - contact[0].delx = -dot*normal[0]; - contact[0].dely = -dot*normal[1]; - contact[0].delz = -dot*normal[2]; + contact[0].delx = -dot * normal[0]; + contact[0].dely = -dot * normal[1]; + contact[0].delz = -dot * normal[2]; contact[0].radius = 0; contact[0].iwall = 0; return 1; diff --git a/src/region_prism.cpp b/src/region_prism.cpp index 7c06c0aa7d..da2048cce0 100644 --- a/src/region_prism.cpp +++ b/src/region_prism.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -26,105 +25,126 @@ using namespace LAMMPS_NS; -#define BIG 1.0e20 +static constexpr double BIG = 1.0e20; /* ---------------------------------------------------------------------- */ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) { - options(narg-11,&arg[11]); + options(narg - 11, &arg[11]); - if (strcmp(arg[2],"INF") == 0 || strcmp(arg[2],"EDGE") == 0) { + if (strcmp(arg[2], "INF") == 0 || strcmp(arg[2], "EDGE") == 0) { if (domain->box_exist == 0) - error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); - if (strcmp(arg[2],"INF") == 0) xlo = -BIG; - else xlo = domain->boxlo[0]; - } else xlo = xscale*utils::numeric(FLERR,arg[2],false,lmp); + error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); + if (strcmp(arg[2], "INF") == 0) + xlo = -BIG; + else + xlo = domain->boxlo[0]; + } else + xlo = xscale * utils::numeric(FLERR, arg[2], false, lmp); - if (strcmp(arg[3],"INF") == 0 || strcmp(arg[3],"EDGE") == 0) { + if (strcmp(arg[3], "INF") == 0 || strcmp(arg[3], "EDGE") == 0) { if (domain->box_exist == 0) - error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); - if (strcmp(arg[3],"INF") == 0) xhi = BIG; - else xhi = domain->boxhi[0]; - } else xhi = xscale*utils::numeric(FLERR,arg[3],false,lmp); + error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); + if (strcmp(arg[3], "INF") == 0) + xhi = BIG; + else + xhi = domain->boxhi[0]; + } else + xhi = xscale * utils::numeric(FLERR, arg[3], false, lmp); - if (strcmp(arg[4],"INF") == 0 || strcmp(arg[4],"EDGE") == 0) { + if (strcmp(arg[4], "INF") == 0 || strcmp(arg[4], "EDGE") == 0) { if (domain->box_exist == 0) - error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); - if (strcmp(arg[4],"INF") == 0) ylo = -BIG; - else ylo = domain->boxlo[1]; - } else ylo = yscale*utils::numeric(FLERR,arg[4],false,lmp); + error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); + if (strcmp(arg[4], "INF") == 0) + ylo = -BIG; + else + ylo = domain->boxlo[1]; + } else + ylo = yscale * utils::numeric(FLERR, arg[4], false, lmp); - if (strcmp(arg[5],"INF") == 0 || strcmp(arg[5],"EDGE") == 0) { + if (strcmp(arg[5], "INF") == 0 || strcmp(arg[5], "EDGE") == 0) { if (domain->box_exist == 0) - error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); - if (strcmp(arg[5],"INF") == 0) yhi = BIG; - else yhi = domain->boxhi[1]; - } else yhi = yscale*utils::numeric(FLERR,arg[5],false,lmp); + error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); + if (strcmp(arg[5], "INF") == 0) + yhi = BIG; + else + yhi = domain->boxhi[1]; + } else + yhi = yscale * utils::numeric(FLERR, arg[5], false, lmp); - if (strcmp(arg[6],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) { + if (strcmp(arg[6], "INF") == 0 || strcmp(arg[6], "EDGE") == 0) { if (domain->box_exist == 0) - error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); - if (strcmp(arg[6],"INF") == 0) zlo = -BIG; - else zlo = domain->boxlo[2]; - } else zlo = zscale*utils::numeric(FLERR,arg[6],false,lmp); + error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); + if (strcmp(arg[6], "INF") == 0) + zlo = -BIG; + else + zlo = domain->boxlo[2]; + } else + zlo = zscale * utils::numeric(FLERR, arg[6], false, lmp); - if (strcmp(arg[7],"INF") == 0 || strcmp(arg[7],"EDGE") == 0) { + if (strcmp(arg[7], "INF") == 0 || strcmp(arg[7], "EDGE") == 0) { if (domain->box_exist == 0) - error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); - if (strcmp(arg[7],"INF") == 0) zhi = BIG; - else zhi = domain->boxhi[2]; - } else zhi = zscale*utils::numeric(FLERR,arg[7],false,lmp); + error->all(FLERR, "Cannot use region INF or EDGE when box does not exist"); + if (strcmp(arg[7], "INF") == 0) + zhi = BIG; + else + zhi = domain->boxhi[2]; + } else + zhi = zscale * utils::numeric(FLERR, arg[7], false, lmp); - xy = xscale*utils::numeric(FLERR,arg[8],false,lmp); - xz = xscale*utils::numeric(FLERR,arg[9],false,lmp); - yz = yscale*utils::numeric(FLERR,arg[10],false,lmp); + xy = xscale * utils::numeric(FLERR, arg[8], false, lmp); + xz = xscale * utils::numeric(FLERR, arg[9], false, lmp); + yz = yscale * utils::numeric(FLERR, arg[10], false, lmp); // error check // prism cannot be 0 thickness in any dim, else inverse blows up // non-zero tilt values cannot be used if either dim is INF on both ends - if (xlo >= xhi) error->all(FLERR,"Illegal region prism xlo: {} >= xhi: {}", xlo, xhi); - if (ylo >= yhi) error->all(FLERR,"Illegal region prism ylo: {} >= yhi: {}", ylo, yhi); - if (zlo >= zhi) error->all(FLERR,"Illegal region prism zlo: {} >= zhi: {}", zlo ,zhi); + if (xlo >= xhi) error->all(FLERR, "Illegal region prism xlo: {} >= xhi: {}", xlo, xhi); + if (ylo >= yhi) error->all(FLERR, "Illegal region prism ylo: {} >= yhi: {}", ylo, yhi); + if (zlo >= zhi) error->all(FLERR, "Illegal region prism zlo: {} >= zhi: {}", zlo, zhi); if (xy != 0.0 && xlo == -BIG && xhi == BIG) - error->all(FLERR,"Illegal region prism non-zero xy tilt with infinite x size"); + error->all(FLERR, "Illegal region prism non-zero xy tilt with infinite x size"); if (xy != 0.0 && ylo == -BIG && yhi == BIG) - error->all(FLERR,"Illegal region prism non-zero xy tilt with infinite y size"); + error->all(FLERR, "Illegal region prism non-zero xy tilt with infinite y size"); if (xz != 0.0 && xlo == -BIG && xhi == BIG) - error->all(FLERR,"Illegal region prism non-zero xz tilt with infinite x size"); + error->all(FLERR, "Illegal region prism non-zero xz tilt with infinite x size"); if (xz != 0.0 && zlo == -BIG && zhi == BIG) - error->all(FLERR,"Illegal region prism non-zero xz tilt with infinite z size"); + error->all(FLERR, "Illegal region prism non-zero xz tilt with infinite z size"); if (yz != 0.0 && ylo == -BIG && yhi == BIG) - error->all(FLERR,"Illegal region prism non-zero yz tilt with infinite y size"); + error->all(FLERR, "Illegal region prism non-zero yz tilt with infinite y size"); if (yz != 0.0 && zlo == -BIG && zhi == BIG) - error->all(FLERR,"Illegal region prism non-zero yz tilt with infinite z size"); + error->all(FLERR, "Illegal region prism non-zero yz tilt with infinite z size"); // extent of prism if (interior) { bboxflag = 1; - extent_xlo = MIN(xlo,xlo+xy); - extent_xlo = MIN(extent_xlo,extent_xlo+xz); - extent_ylo = MIN(ylo,ylo+yz); + extent_xlo = MIN(xlo, xlo + xy); + extent_xlo = MIN(extent_xlo, extent_xlo + xz); + extent_ylo = MIN(ylo, ylo + yz); extent_zlo = zlo; - extent_xhi = MAX(xhi,xhi+xy); - extent_xhi = MAX(extent_xhi,extent_xhi+xz); - extent_yhi = MAX(yhi,yhi+yz); + extent_xhi = MAX(xhi, xhi + xy); + extent_xhi = MAX(extent_xhi, extent_xhi + xz); + extent_yhi = MAX(yhi, yhi + yz); extent_zhi = zhi; - } else bboxflag = 0; + } else + bboxflag = 0; // particle could be close to all 6 planes // particle can only touch 3 planes cmax = 6; contact = new Contact[cmax]; - if (interior) tmax = 3; - else tmax = 1; + if (interior) + tmax = 3; + else + tmax = 1; // h = transformation matrix from tilt coords (0-1) to box coords (xyz) // columns of h are edge vectors of tilted box @@ -140,26 +160,26 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) h[1][2] = yz; h[2][2] = zhi - zlo; - hinv[0][0] = 1.0/h[0][0]; - hinv[0][1] = -h[0][1] / (h[0][0]*h[1][1]); - hinv[0][2] = (h[0][1]*h[1][2] - h[0][2]*h[1][1]) / (h[0][0]*h[1][1]*h[2][2]); - hinv[1][1] = 1.0/h[1][1]; - hinv[1][2] = -h[1][2] / (h[1][1]*h[2][2]); - hinv[2][2] = 1.0/h[2][2]; + hinv[0][0] = 1.0 / h[0][0]; + hinv[0][1] = -h[0][1] / (h[0][0] * h[1][1]); + hinv[0][2] = (h[0][1] * h[1][2] - h[0][2] * h[1][1]) / (h[0][0] * h[1][1] * h[2][2]); + hinv[1][1] = 1.0 / h[1][1]; + hinv[1][2] = -h[1][2] / (h[1][1] * h[2][2]); + hinv[2][2] = 1.0 / h[2][2]; // corners = 8 corner points of prism // order = x varies fastest, then y, finally z // clo/chi = lo and hi corner pts of prism - a[0] = xhi-xlo; + a[0] = xhi - xlo; a[1] = 0.0; a[2] = 0.0; b[0] = xy; - b[1] = yhi-ylo; + b[1] = yhi - ylo; b[2] = 0.0; c[0] = xz; c[1] = yz; - c[2] = zhi-zlo; + c[2] = zhi - zlo; clo[0] = corners[0][0] = xlo; clo[1] = corners[0][1] = ylo; @@ -196,19 +216,18 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) // face = 6 inward-facing unit normals to prism faces // order = xy plane, xz plane, yz plane - MathExtra::cross3(a,b,face[0]); - MathExtra::cross3(b,a,face[1]); - MathExtra::cross3(c,a,face[2]); - MathExtra::cross3(a,c,face[3]); - MathExtra::cross3(b,c,face[4]); - MathExtra::cross3(c,b,face[5]); + MathExtra::cross3(a, b, face[0]); + MathExtra::cross3(b, a, face[1]); + MathExtra::cross3(c, a, face[2]); + MathExtra::cross3(a, c, face[3]); + MathExtra::cross3(b, c, face[4]); + MathExtra::cross3(c, b, face[5]); // remap open face indices to be consistent if (openflag) { int temp[6]; - for (int i = 0; i < 6; i++) - temp[i] = open_faces[i]; + for (int i = 0; i < 6; i++) temp[i] = open_faces[i]; open_faces[0] = temp[4]; open_faces[1] = temp[5]; open_faces[2] = temp[2]; @@ -223,27 +242,51 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) // verts in each tri are ordered so that right-hand rule gives inward norm // order = xy plane, xz plane, yz plane - tri[0][0] = 0; tri[0][1] = 1; tri[0][2] = 3; - tri[1][0] = 0; tri[1][1] = 3; tri[1][2] = 2; - tri[2][0] = 4; tri[2][1] = 7; tri[2][2] = 5; - tri[3][0] = 4; tri[3][1] = 6; tri[3][2] = 7; + tri[0][0] = 0; + tri[0][1] = 1; + tri[0][2] = 3; + tri[1][0] = 0; + tri[1][1] = 3; + tri[1][2] = 2; + tri[2][0] = 4; + tri[2][1] = 7; + tri[2][2] = 5; + tri[3][0] = 4; + tri[3][1] = 6; + tri[3][2] = 7; - tri[4][0] = 0; tri[4][1] = 4; tri[4][2] = 5; - tri[5][0] = 0; tri[5][1] = 5; tri[5][2] = 1; - tri[6][0] = 2; tri[6][1] = 7; tri[6][2] = 6; - tri[7][0] = 2; tri[7][1] = 3; tri[7][2] = 7; + tri[4][0] = 0; + tri[4][1] = 4; + tri[4][2] = 5; + tri[5][0] = 0; + tri[5][1] = 5; + tri[5][2] = 1; + tri[6][0] = 2; + tri[6][1] = 7; + tri[6][2] = 6; + tri[7][0] = 2; + tri[7][1] = 3; + tri[7][2] = 7; - tri[8][0] = 2; tri[8][1] = 6; tri[8][2] = 4; - tri[9][0] = 2; tri[9][1] = 4; tri[9][2] = 0; - tri[10][0] = 1; tri[10][1] = 5; tri[10][2] = 7; - tri[11][0] = 1; tri[11][1] = 7; tri[11][2] = 3; + tri[8][0] = 2; + tri[8][1] = 6; + tri[8][2] = 4; + tri[9][0] = 2; + tri[9][1] = 4; + tri[9][2] = 0; + tri[10][0] = 1; + tri[10][1] = 5; + tri[10][2] = 7; + tri[11][0] = 1; + tri[11][1] = 7; + tri[11][2] = 3; } /* ---------------------------------------------------------------------- */ RegPrism::~RegPrism() { - delete [] contact; + delete[] contact; } /* ---------------------------------------------------------------------- @@ -258,12 +301,11 @@ RegPrism::~RegPrism() int RegPrism::inside(double x, double y, double z) { - double a = hinv[0][0]*(x-xlo) + hinv[0][1]*(y-ylo) + hinv[0][2]*(z-zlo); - double b = hinv[1][1]*(y-ylo) + hinv[1][2]*(z-zlo); - double c = hinv[2][2]*(z-zlo); + double a = hinv[0][0] * (x - xlo) + hinv[0][1] * (y - ylo) + hinv[0][2] * (z - zlo); + double b = hinv[1][1] * (y - ylo) + hinv[1][2] * (z - zlo); + double c = hinv[2][2] * (z - zlo); - if (a >= 0.0 && a <= 1.0 && b >= 0.0 && b <= 1.0 && c >= 0.0 && c <= 1.0) - return 1; + if (a >= 0.0 && a <= 1.0 && b >= 0.0 && b <= 1.0 && c >= 0.0 && c <= 1.0) return 1; return 0; } @@ -283,10 +325,12 @@ int RegPrism::surface_interior(double *x, double cutoff) // x is exterior to prism for (i = 0; i < 6; i++) { - if (i % 2) corner = chi; - else corner = clo; - dot = (x[0]-corner[0])*face[i][0] + (x[1]-corner[1])*face[i][1] + - (x[2]-corner[2])*face[i][2]; + if (i % 2) + corner = chi; + else + corner = clo; + dot = (x[0] - corner[0]) * face[i][0] + (x[1] - corner[1]) * face[i][1] + + (x[2] - corner[2]) * face[i][2]; if (dot < 0.0) return 0; } @@ -296,15 +340,17 @@ int RegPrism::surface_interior(double *x, double cutoff) for (i = 0; i < 6; i++) { if (open_faces[i]) continue; - if (i % 2) corner = chi; - else corner = clo; - dot = (x[0]-corner[0])*face[i][0] + (x[1]-corner[1])*face[i][1] + - (x[2]-corner[2])*face[i][2]; + if (i % 2) + corner = chi; + else + corner = clo; + dot = (x[0] - corner[0]) * face[i][0] + (x[1] - corner[1]) * face[i][1] + + (x[2] - corner[2]) * face[i][2]; if (dot < cutoff) { contact[n].r = dot; - contact[n].delx = dot*face[i][0]; - contact[n].dely = dot*face[i][1]; - contact[n].delz = dot*face[i][2]; + contact[n].delx = dot * face[i][0]; + contact[n].dely = dot * face[i][1]; + contact[n].delz = dot * face[i][2]; contact[n].radius = 0; contact[n].iwall = i; n++; @@ -325,25 +371,29 @@ int RegPrism::surface_exterior(double *x, double cutoff) int i; double dot; double *corner; - double xp,yp,zp; + double xp, yp, zp; // x is far enough from prism that there is no contact for (i = 0; i < 6; i++) { - if (i % 2) corner = chi; - else corner = clo; - dot = (x[0]-corner[0])*face[i][0] + (x[1]-corner[1])*face[i][1] + - (x[2]-corner[2])*face[i][2]; + if (i % 2) + corner = chi; + else + corner = clo; + dot = (x[0] - corner[0]) * face[i][0] + (x[1] - corner[1]) * face[i][1] + + (x[2] - corner[2]) * face[i][2]; if (dot <= -cutoff) return 0; } // x is interior to prism for (i = 0; i < 6; i++) { - if (i % 2) corner = chi; - else corner = clo; - dot = (x[0]-corner[0])*face[i][0] + (x[1]-corner[1])*face[i][1] + - (x[2]-corner[2])*face[i][2]; + if (i % 2) + corner = chi; + else + corner = clo; + dot = (x[0] - corner[0]) * face[i][0] + (x[1] - corner[1]) * face[i][1] + + (x[2] - corner[2]) * face[i][2]; if (dot <= 0.0) break; } @@ -354,8 +404,8 @@ int RegPrism::surface_exterior(double *x, double cutoff) // could be edge or corner pt of prism // do not add contact point if r >= cutoff - find_nearest(x,xp,yp,zp); - add_contact(0,x,xp,yp,zp); + find_nearest(x, xp, yp, zp); + add_contact(0, x, xp, yp, zp); contact[0].radius = 0; contact[0].iwall = 0; if (contact[0].r < cutoff) return 1; @@ -369,8 +419,8 @@ int RegPrism::surface_exterior(double *x, double cutoff) void RegPrism::find_nearest(double *x, double &xp, double &yp, double &zp) { - int i,j,k,iface; - double xproj[3],xline[3],nearest[3]; + int i, j, k, iface; + double xproj[3], xline[3], nearest[3]; double dot; // generate successive xnear points, one nearest to x is (xp,yp,zp) @@ -384,27 +434,25 @@ void RegPrism::find_nearest(double *x, double &xp, double &yp, double &zp) double distsq = BIG; for (int itri = 0; itri < 12; itri++) { - iface = itri/2; + iface = itri / 2; if (open_faces[iface]) continue; i = tri[itri][0]; j = tri[itri][1]; k = tri[itri][2]; - dot = (x[0]-corners[i][0])*face[iface][0] + - (x[1]-corners[i][1])*face[iface][1] + - (x[2]-corners[i][2])*face[iface][2]; - xproj[0] = x[0] - dot*face[iface][0]; - xproj[1] = x[1] - dot*face[iface][1]; - xproj[2] = x[2] - dot*face[iface][2]; - if (inside_tri(xproj,corners[i],corners[j],corners[k],face[iface])) { - distsq = closest(x,xproj,nearest,distsq); - } - else { - point_on_line_segment(corners[i],corners[j],xproj,xline); - distsq = closest(x,xline,nearest,distsq); - point_on_line_segment(corners[j],corners[k],xproj,xline); - distsq = closest(x,xline,nearest,distsq); - point_on_line_segment(corners[i],corners[k],xproj,xline); - distsq = closest(x,xline,nearest,distsq); + dot = (x[0] - corners[i][0]) * face[iface][0] + (x[1] - corners[i][1]) * face[iface][1] + + (x[2] - corners[i][2]) * face[iface][2]; + xproj[0] = x[0] - dot * face[iface][0]; + xproj[1] = x[1] - dot * face[iface][1]; + xproj[2] = x[2] - dot * face[iface][2]; + if (inside_tri(xproj, corners[i], corners[j], corners[k], face[iface])) { + distsq = closest(x, xproj, nearest, distsq); + } else { + point_on_line_segment(corners[i], corners[j], xproj, xline); + distsq = closest(x, xline, nearest, distsq); + point_on_line_segment(corners[j], corners[k], xproj, xline); + distsq = closest(x, xline, nearest, distsq); + point_on_line_segment(corners[i], corners[k], xproj, xline); + distsq = closest(x, xline, nearest, distsq); } } @@ -422,25 +470,24 @@ void RegPrism::find_nearest(double *x, double &xp, double &yp, double &zp) if xproduct dot norm < 0.0 for any of 3 edges, then x is outside triangle ------------------------------------------------------------------------- */ -int RegPrism::inside_tri(double *x, double *v1, double *v2, double *v3, - double *norm) +int RegPrism::inside_tri(double *x, double *v1, double *v2, double *v3, double *norm) { - double edge[3],pvec[3],xproduct[3]; + double edge[3], pvec[3], xproduct[3]; - MathExtra::sub3(v2,v1,edge); - MathExtra::sub3(x,v1,pvec); - MathExtra::cross3(edge,pvec,xproduct); - if (MathExtra::dot3(xproduct,norm) < 0.0) return 0; + MathExtra::sub3(v2, v1, edge); + MathExtra::sub3(x, v1, pvec); + MathExtra::cross3(edge, pvec, xproduct); + if (MathExtra::dot3(xproduct, norm) < 0.0) return 0; - MathExtra::sub3(v3,v2,edge); - MathExtra::sub3(x,v2,pvec); - MathExtra::cross3(edge,pvec,xproduct); - if (MathExtra::dot3(xproduct,norm) < 0.0) return 0; + MathExtra::sub3(v3, v2, edge); + MathExtra::sub3(x, v2, pvec); + MathExtra::cross3(edge, pvec, xproduct); + if (MathExtra::dot3(xproduct, norm) < 0.0) return 0; - MathExtra::sub3(v1,v3,edge); - MathExtra::sub3(x,v3,pvec); - MathExtra::cross3(edge,pvec,xproduct); - if (MathExtra::dot3(xproduct,norm) < 0.0) return 0; + MathExtra::sub3(v1, v3, edge); + MathExtra::sub3(x, v3, pvec); + MathExtra::cross3(edge, pvec, xproduct); + if (MathExtra::dot3(xproduct, norm) < 0.0) return 0; return 1; } @@ -452,7 +499,7 @@ double RegPrism::closest(double *x, double *near, double *nearest, double dsq) double delx = x[0] - near[0]; double dely = x[1] - near[1]; double delz = x[2] - near[2]; - double rsq = delx*delx + dely*dely + delz*delz; + double rsq = delx * delx + dely * dely + delz * delz; if (rsq >= dsq) return dsq; nearest[0] = near[0]; diff --git a/src/region_sphere.cpp b/src/region_sphere.cpp index 03eb762266..cd20a697d4 100644 --- a/src/region_sphere.cpp +++ b/src/region_sphere.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -23,52 +22,52 @@ using namespace LAMMPS_NS; -enum{CONSTANT,VARIABLE}; +enum { CONSTANT, VARIABLE }; /* ---------------------------------------------------------------------- */ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) : - Region(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), rstr(nullptr) + Region(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), rstr(nullptr) { - options(narg-6,&arg[6]); + options(narg - 6, &arg[6]); - if (utils::strmatch(arg[2],"^v_")) { - xstr = utils::strdup(arg[2]+2); + if (utils::strmatch(arg[2], "^v_")) { + xstr = utils::strdup(arg[2] + 2); xc = 0.0; xstyle = VARIABLE; varshape = 1; } else { - xc = xscale*utils::numeric(FLERR,arg[2],false,lmp); + xc = xscale * utils::numeric(FLERR, arg[2], false, lmp); xstyle = CONSTANT; } - if (utils::strmatch(arg[3],"^v_")) { - ystr = utils::strdup(arg[3]+2); + if (utils::strmatch(arg[3], "^v_")) { + ystr = utils::strdup(arg[3] + 2); yc = 0.0; ystyle = VARIABLE; varshape = 1; } else { - yc = yscale*utils::numeric(FLERR,arg[3],false,lmp); + yc = yscale * utils::numeric(FLERR, arg[3], false, lmp); ystyle = CONSTANT; } - if (utils::strmatch(arg[4],"^v_")) { - zstr = utils::strdup(arg[4]+2); + if (utils::strmatch(arg[4], "^v_")) { + zstr = utils::strdup(arg[4] + 2); zc = 0.0; zstyle = VARIABLE; varshape = 1; } else { - zc = zscale*utils::numeric(FLERR,arg[4],false,lmp); + zc = zscale * utils::numeric(FLERR, arg[4], false, lmp); zstyle = CONSTANT; } - if (utils::strmatch(arg[5],"^v_")) { - rstr = utils::strdup(arg[5]+2); + if (utils::strmatch(arg[5], "^v_")) { + rstr = utils::strdup(arg[5] + 2); radius = 0.0; rstyle = VARIABLE; varshape = 1; } else { - radius = xscale*utils::numeric(FLERR,arg[5],false,lmp); + radius = xscale * utils::numeric(FLERR, arg[5], false, lmp); rstyle = CONSTANT; } @@ -79,7 +78,7 @@ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) : // error check - if (radius < 0.0) error->all(FLERR,"Illegal region sphere radius: {}", radius); + if (radius < 0.0) error->all(FLERR, "Illegal region sphere radius: {}", radius); // extent of sphere // for variable radius, uses initial radius and origin for variable center @@ -92,7 +91,8 @@ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) : extent_yhi = yc + radius; extent_zlo = zc - radius; extent_zhi = zc + radius; - } else bboxflag = 0; + } else + bboxflag = 0; cmax = 1; contact = new Contact[cmax]; @@ -103,11 +103,11 @@ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) : RegSphere::~RegSphere() { - delete [] xstr; - delete [] ystr; - delete [] zstr; - delete [] rstr; - delete [] contact; + delete[] xstr; + delete[] ystr; + delete[] zstr; + delete[] rstr; + delete[] contact; } /* ---------------------------------------------------------------------- */ @@ -128,7 +128,7 @@ int RegSphere::inside(double x, double y, double z) double delx = x - xc; double dely = y - yc; double delz = z - zc; - double r = sqrt(delx*delx + dely*dely + delz*delz); + double r = sqrt(delx * delx + dely * dely + delz * delz); if (r <= radius) return 1; return 0; @@ -146,15 +146,15 @@ int RegSphere::surface_interior(double *x, double cutoff) double delx = x[0] - xc; double dely = x[1] - yc; double delz = x[2] - zc; - double r = sqrt(delx*delx + dely*dely + delz*delz); + double r = sqrt(delx * delx + dely * dely + delz * delz); if (r > radius || r == 0.0) return 0; double delta = radius - r; if (delta < cutoff) { contact[0].r = delta; - contact[0].delx = delx*(1.0-radius/r); - contact[0].dely = dely*(1.0-radius/r); - contact[0].delz = delz*(1.0-radius/r); + contact[0].delx = delx * (1.0 - radius / r); + contact[0].dely = dely * (1.0 - radius / r); + contact[0].delz = delz * (1.0 - radius / r); contact[0].radius = -radius; contact[0].iwall = 0; contact[0].varflag = 1; @@ -174,15 +174,15 @@ int RegSphere::surface_exterior(double *x, double cutoff) double delx = x[0] - xc; double dely = x[1] - yc; double delz = x[2] - zc; - double r = sqrt(delx*delx + dely*dely + delz*delz); + double r = sqrt(delx * delx + dely * dely + delz * delz); if (r < radius) return 0; double delta = r - radius; if (delta < cutoff) { contact[0].r = delta; - contact[0].delx = delx*(1.0-radius/r); - contact[0].dely = dely*(1.0-radius/r); - contact[0].delz = delz*(1.0-radius/r); + contact[0].delx = delx * (1.0 - radius / r); + contact[0].dely = dely * (1.0 - radius / r); + contact[0].delz = delz * (1.0 - radius / r); contact[0].radius = radius; contact[0].iwall = 0; contact[0].varflag = 1; @@ -197,19 +197,15 @@ int RegSphere::surface_exterior(double *x, double cutoff) void RegSphere::shape_update() { - if (xstyle == VARIABLE) - xc = xscale * input->variable->compute_equal(xvar); + if (xstyle == VARIABLE) xc = xscale * input->variable->compute_equal(xvar); - if (ystyle == VARIABLE) - yc = yscale * input->variable->compute_equal(yvar); + if (ystyle == VARIABLE) yc = yscale * input->variable->compute_equal(yvar); - if (zstyle == VARIABLE) - zc = zscale * input->variable->compute_equal(zvar); + if (zstyle == VARIABLE) zc = zscale * input->variable->compute_equal(zvar); if (rstyle == VARIABLE) { radius = xscale * input->variable->compute_equal(rvar); - if (radius < 0.0) - error->one(FLERR,"Variable evaluation in region gave bad value"); + if (radius < 0.0) error->one(FLERR, "Variable evaluation in region gave bad value"); } } @@ -221,34 +217,30 @@ void RegSphere::variable_check() { if (xstyle == VARIABLE) { xvar = input->variable->find(xstr); - if (xvar < 0) - error->all(FLERR,"Variable name for region sphere does not exist"); + if (xvar < 0) error->all(FLERR, "Variable {} for region sphere does not exist", xstr); if (!input->variable->equalstyle(xvar)) - error->all(FLERR,"Variable for region sphere is invalid style"); + error->all(FLERR, "Variable {} for region sphere is invalid style", xstr); } if (ystyle == VARIABLE) { yvar = input->variable->find(ystr); - if (yvar < 0) - error->all(FLERR,"Variable name for region sphere does not exist"); + if (yvar < 0) error->all(FLERR, "Variable {} for region sphere does not exist", ystr); if (!input->variable->equalstyle(yvar)) - error->all(FLERR,"Variable for region sphere is invalid style"); + error->all(FLERR, "Variable {} for region sphere is invalid style", ystr); } if (zstyle == VARIABLE) { zvar = input->variable->find(zstr); - if (zvar < 0) - error->all(FLERR,"Variable name for region sphere does not exist"); + if (zvar < 0) error->all(FLERR, "Variable {} for region sphere does not exist", zstr); if (!input->variable->equalstyle(zvar)) - error->all(FLERR,"Variable for region sphere is invalid style"); + error->all(FLERR, "Variable {} for region sphere is invalid style", zstr); } if (rstyle == VARIABLE) { rvar = input->variable->find(rstr); - if (rvar < 0) - error->all(FLERR,"Variable name for region sphere does not exist"); + if (rvar < 0) error->all(FLERR, "Variable {} for region sphere does not exist", rstr); if (!input->variable->equalstyle(rvar)) - error->all(FLERR,"Variable for region sphere is invalid style"); + error->all(FLERR, "Variable {} for region sphere is invalid style", rstr); } } @@ -265,27 +257,26 @@ void RegSphere::set_velocity_shape() xcenter[1] = yc; xcenter[2] = zc; forward_transform(xcenter[0], xcenter[1], xcenter[2]); - if (update->ntimestep > 0) rprev = prev[4]; - else rprev = radius; + if (update->ntimestep > 0) + rprev = prev[4]; + else + rprev = radius; prev[4] = radius; } - - /* ---------------------------------------------------------------------- add velocity due to shape change to wall velocity ------------------------------------------------------------------------- */ void RegSphere::velocity_contact_shape(double *vwall, double *xc) { - double delx, dely, delz; // Displacement of contact point in x,y,z + double delx, dely, delz; // Displacement of contact point in x,y,z - delx = (xc[0] - xcenter[0])*(1 - rprev/radius); - dely = (xc[1] - xcenter[1])*(1 - rprev/radius); - delz = (xc[2] - xcenter[2])*(1 - rprev/radius); + delx = (xc[0] - xcenter[0]) * (1 - rprev / radius); + dely = (xc[1] - xcenter[1]) * (1 - rprev / radius); + delz = (xc[2] - xcenter[2]) * (1 - rprev / radius); - vwall[0] += delx/update->dt; - vwall[1] += dely/update->dt; - vwall[2] += delz/update->dt; + vwall[0] += delx / update->dt; + vwall[1] += dely / update->dt; + vwall[2] += delz / update->dt; } - diff --git a/src/reset_atoms_image.cpp b/src/reset_atoms_image.cpp index 56a1bf9f99..d39ea0fec1 100644 --- a/src/reset_atoms_image.cpp +++ b/src/reset_atoms_image.cpp @@ -22,6 +22,7 @@ #include "group.h" #include "input.h" #include "modify.h" +#include "update.h" #include "variable.h" #include @@ -92,6 +93,14 @@ void ResetAtomsImage::command(int narg, char **arg) "c_ifmax_r_i_f[*] c_ifmin_r_i_f[*]"); // trigger computes + // need to ensure update->first_update = 1 + // to allow this input script command prior to first run/minimize + // this is b/c internal variables are evaulated which invoke computes + // that will trigger an error unless first_update = 1 + // reset update->first_update when done + + int first_update_saved = update->first_update; + update->first_update = 1; frags->compute_peratom(); chunk->compute_peratom(); @@ -100,6 +109,8 @@ void ResetAtomsImage::command(int narg, char **arg) ifmax->compute_array(); cdist->compute_peratom(); + update->first_update = first_update_saved; + // reset image flags for atoms in group const int *const mask = atom->mask; diff --git a/src/set.cpp b/src/set.cpp index 3a175cbfe2..6b21fe92bb 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -93,13 +93,19 @@ void Set::command(int narg, char **arg) if (strcmp(arg[iarg],"type") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set type", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); - else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + else { + char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp); + ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); + delete[] typestr; + } set(TYPE); iarg += 2; } else if (strcmp(arg[iarg],"type/fraction") == 0) { if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/fraction", error); - newtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp); + newtype = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); + delete[] typestr; fraction = utils::numeric(FLERR,arg[iarg+2],false,lmp); ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp); if (newtype <= 0 || newtype > atom->ntypes) @@ -113,7 +119,9 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"type/ratio") == 0) { if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/ratio", error); - newtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp); + newtype = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); + delete[] typestr; fraction = utils::numeric(FLERR,arg[iarg+2],false,lmp); ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp); if (newtype <= 0 || newtype > atom->ntypes) @@ -127,7 +135,9 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"type/subset") == 0) { if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/subset", error); - newtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp); + newtype = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); + delete[] typestr; nsubset = utils::bnumeric(FLERR,arg[iarg+2],false,lmp); ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp); if (newtype <= 0 || newtype > atom->ntypes) @@ -477,7 +487,9 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"bond") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set bond", error); - ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::BOND,lmp); + ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); + delete[] typestr; if (atom->avec->bonds_allow == 0) error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->nbondtypes) @@ -487,7 +499,9 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"angle") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set angle", error); - ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ANGLE,lmp); + ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); + delete[] typestr; if (atom->avec->angles_allow == 0) error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->nangletypes) @@ -497,7 +511,9 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"dihedral") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set dihedral", error); - ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::DIHEDRAL,lmp); + ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); + delete[] typestr; if (atom->avec->dihedrals_allow == 0) error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->ndihedraltypes) @@ -507,7 +523,9 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"improper") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set improper", error); - ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::IMPROPER,lmp); + ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); + delete[] typestr; if (atom->avec->impropers_allow == 0) error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->nimpropertypes) @@ -742,6 +760,10 @@ void Set::selection(int n) else select[i] = 0; } else if (style == TYPE_SELECT) { + if (char *typestr = utils::expand_type(FLERR,id,Atom::ATOM,lmp)) { + delete[] id; + id = typestr; + } utils::bounds(FLERR,id,1,atom->ntypes,nlo,nhi,error); int *type = atom->type; @@ -1080,7 +1102,7 @@ void Set::set(int keyword) // set temperature of particle - else if (keyword == ANGMOM) { + else if (keyword == TEMPERATURE) { if (dvalue < 0.0) error->one(FLERR,"Invalid temperature in set command"); atom->temperature[i] = dvalue; } diff --git a/src/thermo.cpp b/src/thermo.cpp index 302bf566d2..0503018a3a 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -1118,7 +1118,7 @@ int Thermo::add_variable(const char *id) } /* ---------------------------------------------------------------------- - check whether temperature compute is defined, available, and current + check whether temperature compute is defined, active, and needs invoking ------------------------------------------------------------------------- */ void Thermo::check_temp(const std::string &keyword) @@ -1126,18 +1126,16 @@ void Thermo::check_temp(const std::string &keyword) if (!temperature) error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init temperature", keyword); - if (update->whichflag == 0) { - if (temperature->invoked_scalar != update->ntimestep) - error->all(FLERR, "Compute {} {} used in variable thermo keyword between runs is not current", - temperature->style, temperature->id); - } else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) { + if (update->first_update == 0) + error->all(FLERR,"Thermo keyword {} cannot be invoked before first run",keyword); + if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) { temperature->compute_scalar(); temperature->invoked_flag |= Compute::INVOKED_SCALAR; } } /* ---------------------------------------------------------------------- - check whether potential energy compute is defined, available, and current + check whether potential energy compute is defined, active, and needs invoking ------------------------------------------------------------------------- */ void Thermo::check_pe(const std::string &keyword) @@ -1147,47 +1145,41 @@ void Thermo::check_pe(const std::string &keyword) if (!pe) error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init potential energy", keyword); - if (update->whichflag == 0) { - if (pe->invoked_scalar != update->ntimestep) - error->all(FLERR, "Compute {} {} used in variable thermo keyword between runs is not current", - pe->style, pe->id); - } else { + if (update->first_update == 0) + error->all(FLERR,"Thermo keyword {} cannot be invoked before first run",keyword); + if (!(pe->invoked_flag & Compute::INVOKED_SCALAR)) { pe->compute_scalar(); pe->invoked_flag |= Compute::INVOKED_SCALAR; } } /* ---------------------------------------------------------------------- - check whether scalar pressure compute is defined, available, and current + check whether scalar pressure compute is defined, active, and needs invoking ------------------------------------------------------------------------- */ void Thermo::check_press_scalar(const std::string &keyword) { if (!pressure) error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init press", keyword); - if (update->whichflag == 0) { - if (pressure->invoked_scalar != update->ntimestep) - error->all(FLERR, "Compute {} {} used in variable thermo keyword between runs is not current", - pressure->style, pressure->id); - } else if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) { + if (update->first_update == 0) + error->all(FLERR,"Thermo keyword {} cannot be invoked before first run",keyword); + if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) { pressure->compute_scalar(); pressure->invoked_flag |= Compute::INVOKED_SCALAR; } } /* ---------------------------------------------------------------------- - check whether pressure tensor compute is defined, available, and current + check whether tensor pressure compute is defined, active, and needs invoking ------------------------------------------------------------------------- */ void Thermo::check_press_vector(const std::string &keyword) { if (!pressure) error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init press", keyword); - if (update->whichflag == 0) { - if (pressure->invoked_vector != update->ntimestep) - error->all(FLERR, "Compute {} {} used in variable thermo keyword between runs is not current", - pressure->style, pressure->id); - } else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) { + if (update->first_update == 0) + error->all(FLERR,"Thermo keyword {} cannot be invoked before first run",keyword); + if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) { pressure->compute_vector(); pressure->invoked_flag |= Compute::INVOKED_VECTOR; } @@ -1214,8 +1206,6 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer) // invoke a lo-level thermo routine to compute the variable value // if keyword requires a compute, error if thermo doesn't use the compute - // if inbetween runs and needed compute is not current, error - // if in middle of run and needed compute is not current, invoke it // for keywords that use energy (evdwl, ebond, etc): // check if energy was tallied on this timestep and set pe->invoked_flag // this will trigger next timestep for energy tallying via addstep() diff --git a/src/timer.cpp b/src/timer.cpp index f97449e797..409135cbaf 100644 --- a/src/timer.cpp +++ b/src/timer.cpp @@ -249,8 +249,8 @@ void Timer::modify_params(int narg, char **arg) // format timeout setting std::string timeout = "off"; if (_timeout >= 0) { - std::time_t tv = _timeout; - timeout = fmt::format("{:%H:%M:%S}", fmt::gmtime(tv)); + std::tm tv = fmt::gmtime((std::time_t) _timeout); + timeout = fmt::format("{:02d}:{:%M:%S}", tv.tm_yday * 24 + tv.tm_hour, tv); } utils::logmesg(lmp, "New timer settings: style={} mode={} timeout={}\n", timer_style[_level], diff --git a/src/timer.h b/src/timer.h index 5c100db1c0..f7efa5ac64 100644 --- a/src/timer.h +++ b/src/timer.h @@ -63,6 +63,7 @@ class Timer : protected Pointers { bool has_normal() const { return (_level >= NORMAL); } bool has_full() const { return (_level >= FULL); } bool has_sync() const { return (_sync != OFF); } + bool has_timeout() const { return (_timeout >= 0.0); } // flag if wallclock time is expired bool is_timeout() const { return (_timeout == 0.0); } diff --git a/src/variable.cpp b/src/variable.cpp index 19aed73734..783ceab832 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -38,6 +38,8 @@ #include "universe.h" #include "update.h" +#include "fmt/ranges.h" + #include #include #include @@ -72,10 +74,10 @@ enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,MODULO,UNARY, enum{SUM,XMIN,XMAX,AVE,TRAP,SLOPE}; - static constexpr double BIG = 1.0e20; -// INT64_MAX cannot be represented with a double. reduce to avoid overflow when casting back. +// INT64_MAX cannot be represented with a double. reduce to avoid overflow when casting back + #if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG) static constexpr double MAXBIGINT_DOUBLE = (double) (MAXBIGINT-512); #else @@ -477,8 +479,10 @@ void Variable::set(int narg, char **arg) // VECTOR // replace pre-existing var if also style VECTOR (allows it to be reset) - // num = 1, which = 1st value - // data = 1 value, string to eval + // num = 2, which = 1st value + // data = 2 values, 1st is string to eval, 2nd is formatted output string [1,2,3] + // if formula string is [value,value,...] then + // immediately store it as N-length vector and set dynamic flag to 0 } else if (strcmp(arg[1],"vector") == 0) { if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg); @@ -487,16 +491,34 @@ void Variable::set(int narg, char **arg) if (style[ivar] != VECTOR) error->all(FLERR,"Cannot redefine variable as a different style"); delete[] data[ivar][0]; + delete[] data[ivar][1]; data[ivar][0] = utils::strdup(arg[2]); + if (data[ivar][0][0] != '[') + vecs[ivar].dynamic = 1; + else { + vecs[ivar].dynamic = 0; + parse_vector(ivar,data[ivar][0]); + std::vector vec(vecs[ivar].values,vecs[ivar].values + vecs[ivar].n); + data[ivar][1] = utils::strdup(fmt::format("[{}]", fmt::join(vec,","))); + } replaceflag = 1; } else { if (nvar == maxvar) grow(); style[nvar] = VECTOR; - num[nvar] = 1; + num[nvar] = 2; which[nvar] = 0; pad[nvar] = 0; data[nvar] = new char*[num[nvar]]; data[nvar][0] = utils::strdup(arg[2]); + if (data[nvar][0][0] != '[') { + vecs[nvar].dynamic = 1; + data[nvar][1] = nullptr; + } else { + vecs[nvar].dynamic = 0; + parse_vector(nvar,data[nvar][0]); + std::vector vec(vecs[nvar].values,vecs[nvar].values + vecs[nvar].n); + data[nvar][1] = utils::strdup(fmt::format("[{}]", fmt::join(vec,","))); + } } // PYTHON @@ -935,8 +957,9 @@ int Variable::internalstyle(int ivar) if GETENV, query environment and put result in str if PYTHON, evaluate Python function, it will put result in str if INTERNAL, convert dvalue and put result in str - if ATOM or ATOMFILE or VECTOR, return nullptr - return nullptr if no variable with name, or which value is bad, + if VECTOR, return str = [value,value,...] + if ATOM or ATOMFILE, return nullptr + return nullptr if no variable with name or if which value is bad, caller must respond ------------------------------------------------------------------------- */ @@ -956,17 +979,21 @@ char *Variable::retrieve(const char *name) style[ivar] == UNIVERSE || style[ivar] == STRING || style[ivar] == SCALARFILE) { str = data[ivar][which[ivar]]; + } else if (style[ivar] == LOOP || style[ivar] == ULOOP) { + std::string result; if (pad[ivar] == 0) result = std::to_string(which[ivar]+1); else result = fmt::format("{:0>{}d}",which[ivar]+1, pad[ivar]); delete[] data[ivar][0]; str = data[ivar][0] = utils::strdup(result); + } else if (style[ivar] == EQUAL) { double answer = evaluate(data[ivar][0],nullptr,ivar); delete[] data[ivar][1]; data[ivar][1] = utils::strdup(fmt::format("{:.15g}",answer)); str = data[ivar][1]; + } else if (style[ivar] == FORMAT) { int jvar = find(data[ivar][0]); if (jvar < 0) @@ -977,11 +1004,13 @@ char *Variable::retrieve(const char *name) double answer = compute_equal(jvar); sprintf(data[ivar][2],data[ivar][1],answer); str = data[ivar][2]; + } else if (style[ivar] == GETENV) { const char *result = getenv(data[ivar][0]); if (result == nullptr) result = (const char *) ""; delete[] data[ivar][1]; str = data[ivar][1] = utils::strdup(result); + } else if (style[ivar] == PYTHON) { int ifunc = python->variable_match(data[ivar][0],name,0); if (ifunc < 0) { @@ -1001,16 +1030,39 @@ char *Variable::retrieve(const char *name) } python->invoke_function(ifunc,data[ivar][1]); str = data[ivar][1]; + // if Python func returns a string longer than VALUELENGTH // then the Python class stores the result, query it via long_string() + char *strlong = python->long_string(ifunc); if (strlong) str = strlong; + } else if (style[ivar] == TIMER || style[ivar] == INTERNAL) { delete[] data[ivar][0]; data[ivar][0] = utils::strdup(fmt::format("{:.15g}",dvalue[ivar])); str = data[ivar][0]; - } else if (style[ivar] == ATOM || style[ivar] == ATOMFILE || - style[ivar] == VECTOR) return nullptr; + + } else if (style[ivar] == VECTOR) { + + // check if vector variable needs to be re-computed + // if no, just return previously formatted string in data[ivar][1] + // if yes, invoke compute_vector() and convert vector to formatted string + // must also turn off eval_in_progress b/c compute_vector() checks it + + if (vecs[ivar].dynamic || vecs[ivar].currentstep != update->ntimestep) { + eval_in_progress[ivar] = 0; + double *result; + int nvec = compute_vector(ivar,&result); + delete[] data[ivar][1]; + std::vector vectmp(vecs[ivar].values,vecs[ivar].values + vecs[ivar].n); + std::string str = fmt::format("[{}]", fmt::join(vectmp,",")); + data[ivar][1] = utils::strdup(str); + } + + str = data[ivar][1]; + + } else if (style[ivar] == ATOM || style[ivar] == ATOMFILE) + return nullptr; eval_in_progress[ivar] = 0; @@ -1137,18 +1189,30 @@ void Variable::compute_atom(int ivar, int igroup, double *result, int stride, in compute result of vector-style variable evaluation return length of vector and result pointer to vector values if length == 0 or -1 (mismatch), generate an error - if variable already computed on this timestep, just return - else evaluate the formula and its length, store results in VecVar entry + if necessary, evaluate the formula and its length, + store results in VecVar entry and return them ------------------------------------------------------------------------- */ int Variable::compute_vector(int ivar, double **result) { Tree *tree = nullptr; + + // if vector is not dynamic, just return stored values + + if (!vecs[ivar].dynamic) { + *result = vecs[ivar].values; + return vecs[ivar].n; + } + + // if vector already computed on this timestep, just return stored values + if (vecs[ivar].currentstep == update->ntimestep) { *result = vecs[ivar].values; return vecs[ivar].n; } + // evaluate vector variable afresh + if (eval_in_progress[ivar]) print_var_error(FLERR,"has a circular dependency",ivar); @@ -1246,7 +1310,8 @@ void Variable::grow() vecs = (VecVar *) memory->srealloc(vecs,maxvar*sizeof(VecVar),"var:vecvar"); for (int i = old; i < maxvar; i++) { - vecs[i].nmax = 0; + vecs[i].n = vecs[i].nmax = 0; + vecs[i].dynamic = 1; vecs[i].currentstep = -1; vecs[i].values = nullptr; } @@ -1440,10 +1505,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (nbracket == 0 && compute->scalar_flag && lowercase) { - if (update->whichflag == 0) { - if (compute->invoked_scalar != update->ntimestep) - print_var_error(FLERR,"Compute used in variable between runs is not current",ivar); - } else if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) { + if (update->first_update == 0) + print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar); + if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) { compute->compute_scalar(); compute->invoked_flag |= Compute::INVOKED_SCALAR; } @@ -1463,10 +1527,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (index1 > compute->size_vector && compute->size_vector_variable == 0) print_var_error(FLERR,"Variable formula compute vector is accessed out-of-range",ivar,0); - if (update->whichflag == 0) { - if (compute->invoked_vector != update->ntimestep) - print_var_error(FLERR,"Compute used in variable between runs is not current",ivar); - } else if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { + if (update->first_update == 0) + print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar); + if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { compute->compute_vector(); compute->invoked_flag |= Compute::INVOKED_VECTOR; } @@ -1490,10 +1553,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0); if (index2 > compute->size_array_cols) print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0); - if (update->whichflag == 0) { - if (compute->invoked_array != update->ntimestep) - print_var_error(FLERR,"Compute used in variable between runs is not current",ivar); - } else if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) { + if (update->first_update == 0) + print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar); + if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) { compute->compute_array(); compute->invoked_flag |= Compute::INVOKED_ARRAY; } @@ -1518,10 +1580,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) print_var_error(FLERR,"Compute global vector in atom-style variable formula",ivar); if (compute->size_vector == 0) print_var_error(FLERR,"Variable formula compute vector is zero length",ivar); - if (update->whichflag == 0) { - if (compute->invoked_vector != update->ntimestep) - print_var_error(FLERR,"Compute used in variable between runs is not current",ivar); - } else if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { + if (update->first_update == 0) + print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar); + if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { compute->compute_vector(); compute->invoked_flag |= Compute::INVOKED_VECTOR; } @@ -1543,10 +1604,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) print_var_error(FLERR,"Compute global vector in atom-style variable formula",ivar); if (compute->size_array_rows == 0) print_var_error(FLERR,"Variable formula compute array is zero length",ivar); - if (update->whichflag == 0) { - if (compute->invoked_array != update->ntimestep) - print_var_error(FLERR,"Compute used in variable between runs is not current",ivar); - } else if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) { + if (update->first_update == 0) + print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar); + if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) { compute->compute_array(); compute->invoked_flag |= Compute::INVOKED_ARRAY; } @@ -1563,10 +1623,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) } else if (nbracket == 1 && compute->peratom_flag && compute->size_peratom_cols == 0) { - if (update->whichflag == 0) { - if (compute->invoked_peratom != update->ntimestep) - print_var_error(FLERR,"Compute used in variable between runs is not current",ivar); - } else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { + if (update->first_update == 0) + print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar); + if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { compute->compute_peratom(); compute->invoked_flag |= Compute::INVOKED_PERATOM; } @@ -1581,10 +1640,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (index2 > compute->size_peratom_cols) print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0); - if (update->whichflag == 0) { - if (compute->invoked_peratom != update->ntimestep) - print_var_error(FLERR,"Compute used in variable between runs is not current",ivar); - } else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { + if (update->first_update == 0) + print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar); + if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { compute->compute_peratom(); compute->invoked_flag |= Compute::INVOKED_PERATOM; } @@ -1605,10 +1663,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) print_var_error(FLERR,"Per-atom compute in equal-style variable formula",ivar); if (treetype == VECTOR) print_var_error(FLERR,"Per-atom compute in vector-style variable formula",ivar); - if (update->whichflag == 0) { - if (compute->invoked_peratom != update->ntimestep) - print_var_error(FLERR,"Compute used in variable between runs is not current",ivar); - } else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { + if (update->first_update == 0) + print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar); + if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { compute->compute_peratom(); compute->invoked_flag |= Compute::INVOKED_PERATOM; } @@ -1630,10 +1687,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) print_var_error(FLERR,"Per-atom compute in vector-style variable formula",ivar); if (index1 > compute->size_peratom_cols) print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0); - if (update->whichflag == 0) { - if (compute->invoked_peratom != update->ntimestep) - print_var_error(FLERR,"Compute used in variable between runs is not current",ivar); - } else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { + if (update->first_update == 0) + print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar); + if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { compute->compute_peratom(); compute->invoked_flag |= Compute::INVOKED_PERATOM; } @@ -2031,7 +2087,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (math_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar)); else if (group_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar)); else if (special_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar)); - else print_var_error(FLERR,fmt::format("Invalid math/group/special function '{}()' " + else if (feature_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar)); + else print_var_error(FLERR,fmt::format("Invalid math/group/special/feature function '{}()' " "in variable formula", word),ivar); delete[] contents; @@ -2247,7 +2304,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (nopstack) print_var_error(FLERR,"Invalid syntax in variable formula",ivar); - // for atom-style variable, return remaining tree + // for atom-style and vector-style variable, return remaining tree // for equal-style variable, return remaining arg if (tree) { @@ -3979,11 +4036,12 @@ Region *Variable::region_function(char *id, int ivar) process a special function in formula push result onto tree or arg stack word = special function - contents = str between parentheses with one,two,three args + contents = str between parentheses with one or more args return 0 if not a match, 1 if successfully processed customize by adding a special function: sum(x),min(x),max(x),ave(x),trap(x),slope(x), - gmask(x),rmask(x),grmask(x,y),next(x) + gmask(x),rmask(x),grmask(x,y),next(x), + is_file(x),is_ox(x),extract_setting(x),label2type(x,y) ------------------------------------------------------------------------- */ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **treestack, @@ -3992,20 +4050,66 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t double sx,sxx; double value,sy,sxy; - // word not a match to any special function + // word is not a match to any special function - if (strcmp(word,"sum") != 0 && strcmp(word,"min") && strcmp(word,"max") != 0 && strcmp(word,"ave") != 0 && - strcmp(word,"trap") != 0 && strcmp(word,"slope") != 0 && strcmp(word,"gmask") != 0 && strcmp(word,"rmask") != 0 && - strcmp(word,"grmask") != 0 && strcmp(word,"next") != 0 && strcmp(word,"is_active") != 0 && - strcmp(word,"is_defined") != 0 && strcmp(word,"is_available") != 0 && strcmp(word,"is_file") != 0 && - strcmp(word,"is_os") != 0 && strcmp(word,"extract_setting") != 0 && strcmp(word,"label2type") != 0) + if (strcmp(word,"sum") != 0 && strcmp(word,"min") && strcmp(word,"max") != 0 && + strcmp(word,"ave") != 0 && strcmp(word,"trap") != 0 && strcmp(word,"slope") != 0 && + strcmp(word,"gmask") != 0 && strcmp(word,"rmask") != 0 && strcmp(word,"grmask") != 0 && + strcmp(word,"next") != 0 && strcmp(word,"is_file") != 0 && strcmp(word,"is_os") != 0 && + strcmp(word,"extract_setting") != 0 && strcmp(word,"label2type") != 0) return 0; + // process label2type() separately b/c its label arg can have commas in it + + if (strcmp(word,"label2type") == 0) { + if (!atom->labelmapflag) + print_var_error(FLERR,"Cannot use label2type() function without a labelmap",ivar); + + std::string contents_copy(contents); + auto pos = contents_copy.find_first_of(','); + if (pos == std::string::npos) + print_var_error(FLERR, fmt::format("Invalid label2type({}) function in variable formula", + contents_copy), ivar); + std::string typestr = contents_copy.substr(pos+1); + std::string kind = contents_copy.substr(0, pos); + + int value = -1; + if (kind == "atom") { + value = atom->lmap->find(typestr,Atom::ATOM); + } else if (kind == "bond") { + value = atom->lmap->find(typestr,Atom::BOND); + } else if (kind == "angle") { + value = atom->lmap->find(typestr,Atom::ANGLE); + } else if (kind == "dihedral") { + value = atom->lmap->find(typestr,Atom::DIHEDRAL); + } else if (kind == "improper") { + value = atom->lmap->find(typestr,Atom::IMPROPER); + } else { + print_var_error(FLERR, fmt::format("Invalid kind {} in label2type() in variable",kind),ivar); + } + + if (value == -1) + print_var_error(FLERR, fmt::format("Invalid {} type label {} in label2type() in variable", + kind, typestr), ivar); + + // save value in tree or on argstack + + if (tree) { + Tree *newtree = new Tree(); + newtree->type = VALUE; + newtree->value = value; + newtree->first = newtree->second = nullptr; + newtree->nextra = 0; + treestack[ntreestack++] = newtree; + } else argstack[nargstack++] = value; + + return 1; + } + + // process other special functions // parse contents for comma-separated args // narg = number of args, args = strings between commas - std::string contents_copy(contents); // for label2type - char *args[MAXFUNCARG]; int narg = parse_args(contents,args); @@ -4050,10 +4154,9 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t print_var_error(FLERR,mesg,ivar); } if (index == 0 && compute->vector_flag) { - if (update->whichflag == 0) { - if (compute->invoked_vector != update->ntimestep) - print_var_error(FLERR,"Compute used in variable between runs is not current",ivar); - } else if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { + if (update->first_update == 0) + print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar); + if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { compute->compute_vector(); compute->invoked_flag |= Compute::INVOKED_VECTOR; } @@ -4062,10 +4165,9 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t } else if (index && compute->array_flag) { if (index > compute->size_array_cols) print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0); - if (update->whichflag == 0) { - if (compute->invoked_array != update->ntimestep) - print_var_error(FLERR,"Compute used in variable between runs is not current",ivar); - } else if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) { + if (update->first_update == 0) + print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar); + if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) { compute->compute_array(); compute->invoked_flag |= Compute::INVOKED_ARRAY; } @@ -4333,54 +4435,6 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t } else print_var_error(FLERR,"Invalid variable style in special function next",ivar); - } else if (strcmp(word,"is_active") == 0) { - if (narg != 2) - print_var_error(FLERR,"Invalid is_active() function in variable formula",ivar); - - Info info(lmp); - value = (info.is_active(args[0],args[1])) ? 1.0 : 0.0; - - // save value in tree or on argstack - - if (tree) { - auto newtree = new Tree(); - newtree->type = VALUE; - newtree->value = value; - treestack[ntreestack++] = newtree; - } else argstack[nargstack++] = value; - - } else if (strcmp(word,"is_available") == 0) { - if (narg != 2) - print_var_error(FLERR,"Invalid is_available() function in variable formula",ivar); - - Info info(lmp); - value = (info.is_available(args[0],args[1])) ? 1.0 : 0.0; - - // save value in tree or on argstack - - if (tree) { - auto newtree = new Tree(); - newtree->type = VALUE; - newtree->value = value; - treestack[ntreestack++] = newtree; - } else argstack[nargstack++] = value; - - } else if (strcmp(word,"is_defined") == 0) { - if (narg != 2) - print_var_error(FLERR,"Invalid is_defined() function in variable formula",ivar); - - Info info(lmp); - value = (info.is_defined(args[0],args[1])) ? 1.0 : 0.0; - - // save value in tree or on argstack - - if (tree) { - auto newtree = new Tree(); - newtree->type = VALUE; - newtree->value = value; - treestack[ntreestack++] = newtree; - } else argstack[nargstack++] = value; - } else if (strcmp(word,"is_file") == 0) { if (narg != 1) print_var_error(FLERR,"Invalid is_file() function in variable formula",ivar); @@ -4412,7 +4466,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t } else argstack[nargstack++] = value; } else if (strcmp(word,"extract_setting") == 0) { - if (narg != 1) print_var_error(FLERR,"Invalid extract_setting() function syntax in variable formula",ivar); + if (narg != 1) print_var_error(FLERR,"Invalid extract_setting() function in variable formula",ivar); value = lammps_extract_setting(lmp, args[0]); if (value < 0) { @@ -4428,45 +4482,87 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t newtree->value = value; treestack[ntreestack++] = newtree; } else argstack[nargstack++] = value; + } - } else if (strcmp(word,"label2type") == 0) { - if (!atom->labelmapflag) - print_var_error(FLERR,"Cannot use label2type() function without a labelmap",ivar); + // delete stored args - auto pos = contents_copy.find_first_of(','); - if (pos == std::string::npos) - print_var_error(FLERR, fmt::format("Invalid label2type({}) function in variable formula", - contents_copy), ivar); - std::string typestr = contents_copy.substr(pos+1); - std::string kind = contents_copy.substr(0, pos); + for (int i = 0; i < narg; i++) delete[] args[i]; - int value = -1; - if (kind == "atom") { - value = atom->lmap->find(typestr,Atom::ATOM); - } else if (kind == "bond") { - value = atom->lmap->find(typestr,Atom::BOND); - } else if (kind == "angle") { - value = atom->lmap->find(typestr,Atom::ANGLE); - } else if (kind == "dihedral") { - value = atom->lmap->find(typestr,Atom::DIHEDRAL); - } else if (kind == "improper") { - value = atom->lmap->find(typestr,Atom::IMPROPER); - } else { - print_var_error(FLERR, fmt::format("Invalid type kind {} in variable formula",kind), ivar); - } + return 1; +} - if (value == -1) - print_var_error(FLERR, fmt::format("Invalid {} type label {} in variable formula", - kind, typestr), ivar); +/* ---------------------------------------------------------------------- + process a feature function in formula + push result onto tree or arg stack + word = special function + contents = str between parentheses with one or more args + return 0 if not a match, 1 if successfully processed + customize by adding a feature function: + is_available(x,y),is_active(x,y),is_defined(x,y), +------------------------------------------------------------------------- */ + +int Variable::feature_function(char *word, char *contents, Tree **tree, Tree **treestack, + int &ntreestack, double *argstack, int &nargstack, int ivar) +{ + double value; + + // word is not a match to any feature function + + if (strcmp(word,"is_available") && strcmp(word,"is_active") && strcmp(word,"is_defined") != 0) + return 0; + + // process feature functions + // parse contents for comma-separated args + // narg = number of args, args = strings between commas + + char *args[MAXFUNCARG]; + int narg = parse_args(contents,args); + + if (strcmp(word,"is_available") == 0) { + if (narg != 2) + print_var_error(FLERR,"Invalid is_available() function in variable formula",ivar); + + Info info(lmp); + value = (info.is_available(args[0],args[1])) ? 1.0 : 0.0; // save value in tree or on argstack if (tree) { - Tree *newtree = new Tree(); + auto newtree = new Tree(); + newtree->type = VALUE; + newtree->value = value; + treestack[ntreestack++] = newtree; + } else argstack[nargstack++] = value; + + } else if (strcmp(word,"is_active") == 0) { + if (narg != 2) + print_var_error(FLERR,"Invalid is_active() function in variable formula",ivar); + + Info info(lmp); + value = (info.is_active(args[0],args[1])) ? 1.0 : 0.0; + + // save value in tree or on argstack + + if (tree) { + auto newtree = new Tree(); + newtree->type = VALUE; + newtree->value = value; + treestack[ntreestack++] = newtree; + } else argstack[nargstack++] = value; + + } else if (strcmp(word,"is_defined") == 0) { + if (narg != 2) + print_var_error(FLERR,"Invalid is_defined() function in variable formula",ivar); + + Info info(lmp); + value = (info.is_defined(args[0],args[1])) ? 1.0 : 0.0; + + // save value in tree or on argstack + + if (tree) { + auto newtree = new Tree(); newtree->type = VALUE; newtree->value = value; - newtree->first = newtree->second = nullptr; - newtree->nextra = 0; treestack[ntreestack++] = newtree; } else argstack[nargstack++] = value; } @@ -4563,6 +4659,7 @@ int Variable::is_atom_vector(char *word) if (strcmp(word,"id") == 0) return 1; if (strcmp(word,"mass") == 0) return 1; if (strcmp(word,"type") == 0) return 1; + if (strcmp(word,"radius") == 0) return 1; if (strcmp(word,"mol") == 0) return 1; if (strcmp(word,"x") == 0) return 1; if (strcmp(word,"y") == 0) return 1; @@ -4621,7 +4718,7 @@ void Variable::atom_vector(char *word, Tree **tree, Tree **treestack, int &ntree } else if (strcmp(word,"mol") == 0) { if (!atom->molecule_flag) - error->one(FLERR,"Variable uses atom property that isn't allocated"); + error->one(FLERR,"Variable uses atom property 'mol' that isn't allocated"); if (sizeof(tagint) == sizeof(smallint)) { newtree->type = INTARRAY; newtree->iarray = (int *) atom->molecule; @@ -4630,6 +4727,18 @@ void Variable::atom_vector(char *word, Tree **tree, Tree **treestack, int &ntree newtree->barray = (bigint *) atom->molecule; } newtree->nstride = 1; + + } else if (strcmp(word,"radius") == 0) { + if (!atom->radius_flag) + error->one(FLERR,"Variable uses atom property 'radius' that isn't allocated"); + newtree->array = atom->radius; + newtree->nstride = 1; + + } else if (strcmp(word,"q") == 0) { + if (!atom->q_flag) + error->one(FLERR,"Variable uses atom property 'q' that isn't allocated"); + newtree->array = atom->q; + newtree->nstride = 1; } else if (strcmp(word,"x") == 0) newtree->array = &atom->x[0][0]; @@ -4641,11 +4750,30 @@ void Variable::atom_vector(char *word, Tree **tree, Tree **treestack, int &ntree else if (strcmp(word,"fx") == 0) newtree->array = &atom->f[0][0]; else if (strcmp(word,"fy") == 0) newtree->array = &atom->f[0][1]; else if (strcmp(word,"fz") == 0) newtree->array = &atom->f[0][2]; +} - else if (strcmp(word,"q") == 0) { - newtree->nstride = 1; - newtree->array = atom->q; - } +/* ---------------------------------------------------------------------- + parse vector string with format [value,value,...] for vector-style variable + store numeric values in vecs[ivar] +------------------------------------------------------------------------- */ + +void Variable::parse_vector(int ivar, char *str) +{ + // check for square brackets, remove them, and split into vector + int nstr = strlen(str)-1; + if ((str[0] != '[') || (str[nstr] != ']')) + error->all(FLERR,"Vector variable formula lacks opening or closing brace: {}", str); + std::vector args = Tokenizer(std::string(str+1, str+nstr), ",").as_vector(); + + int nvec = args.size(); + vecs[ivar].n = nvec; + vecs[ivar].nmax = nvec; + vecs[ivar].currentstep = -1; + memory->destroy(vecs[ivar].values); + memory->create(vecs[ivar].values,vecs[ivar].nmax,"variable:values"); + + for (int i = 0; i < nvec; i++) + vecs[ivar].values[i] = utils::numeric(FLERR, utils::trim(args[i]), false, lmp); } /* ---------------------------------------------------------------------- @@ -4690,7 +4818,6 @@ char *Variable::find_next_comma(char *str) return nullptr; } - /* ---------------------------------------------------------------------- helper routine for printing variable name with error message ------------------------------------------------------------------------- */ diff --git a/src/variable.h b/src/variable.h index 825a207d78..c0aeaebd37 100644 --- a/src/variable.h +++ b/src/variable.h @@ -90,6 +90,7 @@ class Variable : protected Pointers { struct VecVar { int n, nmax; + int dynamic; bigint currentstep; double *values; }; @@ -141,10 +142,12 @@ class Variable : protected Pointers { int group_function(char *, char *, Tree **, Tree **, int &, double *, int &, int); Region *region_function(char *, int); int special_function(char *, char *, Tree **, Tree **, int &, double *, int &, int); + int feature_function(char *, char *, Tree **, Tree **, int &, double *, int &, int); void peratom2global(int, char *, double *, int, tagint, Tree **, Tree **, int &, double *, int &); int is_atom_vector(char *); void atom_vector(char *, Tree **, Tree **, int &); int parse_args(char *, char **); + void parse_vector(int, char *); char *find_next_comma(char *); void print_var_error(const std::string &, int, const std::string &, int, int global = 1); void print_tree(Tree *, int); diff --git a/src/version.h b/src/version.h index ab4c21ece9..2d0eb0480e 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1,2 @@ -#define LAMMPS_VERSION "8 Feb 2023" +#define LAMMPS_VERSION "28 Mar 2023" +#define LAMMPS_UPDATE "Development" diff --git a/src/write_data.cpp b/src/write_data.cpp index 8410fa7e81..dd5b056ae8 100644 --- a/src/write_data.cpp +++ b/src/write_data.cpp @@ -245,8 +245,8 @@ void WriteData::write(const std::string &file) void WriteData::header() { - fmt::print(fp,"LAMMPS data file via write_data, version {}, " - "timestep = {}\n\n",lmp->version,update->ntimestep); + fmt::print(fp,"LAMMPS data file via write_data, version {}, timestep = {}, units = {}\n\n", + lmp->version, update->ntimestep, update->unit_style); fmt::print(fp,"{} atoms\n{} atom types\n",atom->natoms,atom->ntypes); diff --git a/tools/fep/fdti.py b/tools/fep/fdti.py index 1f3f86f001..42f0a5fd2a 100755 --- a/tools/fep/fdti.py +++ b/tools/fep/fdti.py @@ -10,7 +10,7 @@ if len(sys.argv) < 3: print("usage: fdti.py temperature hderiv < out.fep") sys.exit() -rt = 0.008314 / 4.184 * float(sys.argv[1]) +rt = 0.008314 / 4.184 * float(sys.argv[1]) # in kcal/mol hderiv = float(sys.argv[2]) line = sys.stdin.readline() @@ -23,7 +23,7 @@ if len(tok) == 4: v = float(tok[3]) lo = -rt * math.log(float(tok[2]) / v) -i = 0 +i = 1 sum = 0.0 for line in sys.stdin: tok = line.split() diff --git a/tools/fep/fep.py b/tools/fep/fep.py index 22ebaf38c6..c7656c5ef5 100755 --- a/tools/fep/fep.py +++ b/tools/fep/fep.py @@ -9,7 +9,7 @@ if len(sys.argv) < 2: print("usage: fep.py temperature < out.fep") sys.exit() -rt = 0.008314 / 4.184 * float(sys.argv[1]) +rt = 0.008314 / 4.184 * float(sys.argv[1]) # in kcal/mol v = 1.0 sum = 0.0 diff --git a/tools/fep/nti.py b/tools/fep/nti.py index ffe47fb908..cd426163bc 100755 --- a/tools/fep/nti.py +++ b/tools/fep/nti.py @@ -19,7 +19,7 @@ while line.startswith("#"): tok = line.split() lo = float(tok[1]) -i = 0 +i = 1 sum = 0.0 for line in sys.stdin: tok = line.split() diff --git a/tools/phonon/CMakeLists.spglib b/tools/phonon/CMakeLists.spglib new file mode 100644 index 0000000000..566e58a2b6 --- /dev/null +++ b/tools/phonon/CMakeLists.spglib @@ -0,0 +1,54 @@ +cmake_minimum_required(VERSION 3.10) +project(spglib C) +set(CMAKE_MACOSX_RPATH 1) +set(CMAKE_C_FLAGS_RELEASE "-Wall -O2") +set(CMAKE_C_FLAGS_DEBUG "-g -DSPGDEBUG -DSPGWARNING") +if(NOT CMAKE_BUILD_TYPE) + set(CMAKE_BUILD_TYPE Release) +endif(NOT CMAKE_BUILD_TYPE) +message(STATUS "Build type: ${CMAKE_BUILD_TYPE}") + +set(CMAKE_POSITION_INDEPENDENT_CODE ON) + + +# Version numbers +file(READ ${PROJECT_SOURCE_DIR}/src/version.h version_file) +string(REGEX MATCH "SPGLIB_MAJOR_VERSION ([0-9]+)" spglib_major_version ${version_file}) +set(spglib_major_version ${CMAKE_MATCH_1}) +string(REGEX MATCH "SPGLIB_MINOR_VERSION ([0-9]+)" spglib_minor_version ${version_file}) +set(spglib_minor_version ${CMAKE_MATCH_1}) +string(REGEX MATCH "SPGLIB_MICRO_VERSION ([0-9]+)" spglib_micro_version ${version_file}) +set(spglib_micro_version ${CMAKE_MATCH_1}) +set(serial "${spglib_major_version}.${spglib_minor_version}.${spglib_micro_version}") +set(soserial "1") + +# Source code +include_directories("${PROJECT_SOURCE_DIR}/src") +set(SOURCES ${PROJECT_SOURCE_DIR}/src/arithmetic.c + ${PROJECT_SOURCE_DIR}/src/cell.c + ${PROJECT_SOURCE_DIR}/src/debug.c + ${PROJECT_SOURCE_DIR}/src/delaunay.c + ${PROJECT_SOURCE_DIR}/src/determination.c + ${PROJECT_SOURCE_DIR}/src/hall_symbol.c + ${PROJECT_SOURCE_DIR}/src/kgrid.c + ${PROJECT_SOURCE_DIR}/src/kpoint.c + ${PROJECT_SOURCE_DIR}/src/mathfunc.c + ${PROJECT_SOURCE_DIR}/src/niggli.c + ${PROJECT_SOURCE_DIR}/src/overlap.c + ${PROJECT_SOURCE_DIR}/src/pointgroup.c + ${PROJECT_SOURCE_DIR}/src/primitive.c + ${PROJECT_SOURCE_DIR}/src/refinement.c + ${PROJECT_SOURCE_DIR}/src/site_symmetry.c + ${PROJECT_SOURCE_DIR}/src/sitesym_database.c + ${PROJECT_SOURCE_DIR}/src/spacegroup.c + ${PROJECT_SOURCE_DIR}/src/spg_database.c + ${PROJECT_SOURCE_DIR}/src/spglib.c + ${PROJECT_SOURCE_DIR}/src/spin.c + ${PROJECT_SOURCE_DIR}/src/symmetry.c) + +add_library(symspg STATIC ${SOURCES}) +install(TARGETS symspg ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib) + +# Header file +install(FILES ${PROJECT_SOURCE_DIR}/src/spglib.h DESTINATION ${CMAKE_INSTALL_PREFIX}/include) + diff --git a/tools/phonon/CMakeLists.txt b/tools/phonon/CMakeLists.txt new file mode 100644 index 0000000000..60da1cc79f --- /dev/null +++ b/tools/phonon/CMakeLists.txt @@ -0,0 +1,120 @@ + +# Support Linux from Ubuntu 20.04LTS onward, CentOS 7.x (with EPEL), +# macOS, MSVC 2019 (=Version 16) +cmake_minimum_required(VERSION 3.10) + +# set timestamp of downloaded files to that of archive +if(POLICY CMP0135) + cmake_policy(SET CMP0135 NEW) +endif() + +# set up project +set(PHANA_MINOR_VERSION 48) +project(phonon VERSION ${PHANA_MINOR_VERSION} + DESCRIPTION "Fix phonon post-processor" + LANGUAGES CXX C) +set(CMAKE_POSITION_INDEPENDENT_CODE ON) +if(NOT CMAKE_BUILD_TYPE) + set(CMAKE_BUILD_TYPE RelWithDebInfo) +endif() + +# hacks for MSVC to prevent lots of pointless warnings about "unsafe" functions, +# padding and Spectre mitigation +if(MSVC) + add_compile_options(/wd4244) + add_compile_options(/wd4267) + add_compile_options(/wd4711) + add_compile_options(/wd4820) + add_compile_options(/wd5045) + add_compile_definitions(_CRT_SECURE_NO_WARNINGS) +endif() + +set(CMAKE_PROJECT_VERSION ${PHANA_MINOR_VERSION}) +configure_file(version.h.in version.h @ONLY) +add_executable(phana + main.cpp + disp.cpp + dynmat.cpp + green.cpp + input.cpp + interpolate.cpp + kpath.cpp + memory.cpp + phonon.cpp + phonopy.cpp + qnodes.cpp + timer.cpp +) +target_include_directories(phana PUBLIC $) + +if(NOT LAMMPS_DIR) + set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/../../cmake/Modules) + set(LAMMPS_THIRDPARTY_URL "https://download.lammps.org/thirdparty") +endif() +find_package(FFTW3) +if(FFTW3_FOUND) + target_compile_definitions(phana PRIVATE FFTW3) + target_link_libraries(phana PRIVATE FFTW3::FFTW3) +endif() + +# build bundeled libraries +add_subdirectory(tricubic) + +# standalone build must build our own version of linalg +if(NOT LAMMPS_DIR) + if(NOT USE_INTERNAL_LINALG) + find_package(LAPACK) + find_package(BLAS) + endif() + if(NOT LAPACK_FOUND OR NOT BLAS_FOUND OR USE_INTERNAL_LINALG) + file(GLOB LINALG_SOURCES CONFIGURE_DEPENDS ${CMAKE_CURRENT_SOURCE_DIR}/../../lib/linalg/[^.]*.cpp) + add_library(linalg STATIC ${LINALG_SOURCES}) + set(BLAS_LIBRARIES "$") + set(LAPACK_LIBRARIES "$") + else() + list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES}) + endif() +endif() + +option(USE_SPGLIB "Download and use spglib for phonon DOS and other optional properties" ON) +if(USE_SPGLIB) + set(SPGLIB_URL "https://github.com/spglib/spglib/archive/refs/tags/v1.11.2.1.tar.gz" CACHE STRING "URL for spglib v1.x tarball") + set(SPGLIB_MD5 "3089782bc85b5034dd4765a18ee70bc7" CACHE STRING "MD5 checksum for spglib tarball") + mark_as_advanced(SPGLIB_URL) + mark_as_advanced(SPGLIB_MD5) + include(LAMMPSUtils) + GetFallbackURL(SPGLIB_URL SPGLIB_FALLBACK) + + include(ExternalProject) + ExternalProject_Add(spglib_build + URL ${SPGLIB_URL} ${SPGLIB_FALLBACK} + URL_MD5 ${SPGLIB_MD5} + PREFIX ${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} + -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE} + -DCMAKE_POSITION_INDEPENDENT_CODE=ON + UPDATE_COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_CURRENT_SOURCE_DIR}/CMakeLists.spglib ${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/src/spglib_build/CMakeLists.txt + INSTALL_COMMAND ${CMAKE_COMMAND} --build ${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/src/spglib_build-build --target install + BUILD_BYPRODUCTS "${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/lib/${CMAKE_STATIC_LIBRARY_PREFIX}symspg${CMAKE_STATIC_LIBRARY_SUFFIX}" + ) + + # workaround for older CMake versions + file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/lib) + file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/include) + + add_library(SPGLIB::SYMSPG UNKNOWN IMPORTED) + add_dependencies(SPGLIB::SYMSPG spglib_build) + set_target_properties(SPGLIB::SYMSPG PROPERTIES + IMPORTED_LOCATION "${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/lib/${CMAKE_STATIC_LIBRARY_PREFIX}symspg${CMAKE_STATIC_LIBRARY_SUFFIX}" + INTERFACE_INCLUDE_DIRECTORIES ${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/include + ) + + target_compile_definitions(phana PRIVATE UseSPG) + target_link_libraries(phana PRIVATE SPGLIB::SYMSPG) +endif() + +target_link_libraries(phana PRIVATE tricubic ${LAPACK_LIBRARIES}) +install(TARGETS phana EXPORT LAMMPS_Targets DESTINATION ${CMAKE_INSTALL_BINDIR}) diff --git a/tools/phonon/Makefile b/tools/phonon/Makefile deleted file mode 100644 index 6afae5f312..0000000000 --- a/tools/phonon/Makefile +++ /dev/null @@ -1,67 +0,0 @@ -.SUFFIXES : .o .cpp -# compiler and flags -CC = g++ -Wno-unused-result -LINK = $(CC) -static -CFLAGS = -O3 $(DEBUG) $(UFLAG) - -OFLAGS = -O3 $(DEBUG) -INC = $(LPKINC) $(TCINC) $(SPGINC) $(FFTINC) -LIB = $(LPKLIB) $(TCLIB) $(SPGLIB) $(FFTLIB) - -# cLapack library needed -LPKINC = -I/opt/clapack/3.2.1/include -LPKLIB = -L/opt/clapack/3.2.1/lib -lclapack -lblas -lf2c -lm - -# Tricubic library needed -TCINC = -I/opt/tricubic/1.0/include -TCLIB = -L/opt/tricubic/1.0/lib -ltricubic - -# spglib, used to get the irreducible q-points -# if SFLAG is not set, spglib won't be used. -SFLAG = -DUseSPG -SPGINC = -I/opt/spglib/1.9.7/include/spglib -SPGLIB = -L/opt/spglib/1.9.7/lib -lsymspg - -# FFTW 3， used to deduce the force constants in real space -# if FFLAG is not set, fftw won't be used. -FFLAG = -DFFTW3 -FFTINC = -I/opt/fftw/3.3.7/include -FFTLIB = -L/opt/fftw/3.3.7/lib -lfftw3 - -# Debug flags -# DEBUG = -g -DDEBUG -UFLAG = $(SFLAG) $(FFLAG) - -#==================================================================== -ROOT = phana -# executable name -EXE = $(ROOT) -#==================================================================== -# source and rules -SRC = $(wildcard *.cpp) -OBJ = $(SRC:.cpp=.o) - -#==================================================================== -all: ${EXE} - -${EXE}: $(OBJ) - $(LINK) $(OFLAGS) $(OBJ) $(LIB) -o $@ - -clean: - rm -f *.o *~ *.mod ${EXE} - -tar: - rm -f ${ROOT}.tar.gz; tar -czvf ${ROOT}.tar.gz *.cpp *.h Makefile README - -ver: - @echo "#define VERSION `git log|grep '^commit'|wc -l`" > version.h - -#==================================================================== -.f.o: - $(FC) $(FFLAGS) $(FREE) $(MPI) ${INC} -c $< -.f90.o: - $(FC) $(FFLAGS) $(FREE) $(MPI) ${INC} -c $< -.c.o: - $(CC) $(CFLAGS) -c $< -.cpp.o: - $(CC) $(CFLAGS) $(INC) -c $< diff --git a/tools/phonon/README b/tools/phonon/README index db69ac50c8..c1430f5940 100644 --- a/tools/phonon/README +++ b/tools/phonon/README @@ -5,34 +5,38 @@ analyse the phonon related information. #------------------------------------------------------------------------------- 1. Dependencies - The clapack library is needed to solve the eigen problems, - which could be downloaded from: - http://www.netlib.org/clapack/ - - The tricubic library is also needed to do tricubic interpolations, - which could now be obtained from: - https://github.com/nbigaouette/libtricubic/ - + The ZHEEVD LAPACK function is needed to solve the eigen problems. + A C++ compilable version based on CLAPACK is included in the linalg folder + and will be automatically built. + + The tricubic library is also needed to do tricubic interpolations. + A copy is included and will be automatically built. + The spglib is optionally needed, enabling one to evaluate the phonon density of states or vibrational thermal properties using only the irreducible q-points in the first Brillouin zone, as well as to evaluate the phonon dispersion curvers with the - automatic mode. Currently, the 1.8.3 version of spglib is used. - It can be obtained from: - http://spglib.sourceforge.net/ + automatic mode. Currently, version 1.11.2.1 of spglib is used. + It is automatically downloaded and compiled unless the -DUSE_SPGLIB=off + variable is set during CMake configuration. FFTW 3 might also be needed if you would like to interface with phonopy: necessary input files for phonopy will be prepared so that you can make use of the functions provided by phonopy. - FFTW 3 can be downloaded from: - http://www.fftw.org - + It is autodetected and used if available. + + FFTW 3 can be downloaded from: http://www.fftw.org + 2. Compilation - To compile the code, one needs therefore to install the above - libraries and set the paths correctly in the Makefile. - Once this is done, by typing - make - will yield the executable "phana". + To compile the code, one needs to have CMake version 3.16 + or later installed. + + The CMake configuration is done with: + cmake -S . -B build + And compilation then performed with: + cmake --build build + The phana (or phana.exe) executable is then available in + the "build" folder 3. Unit system The units of the output frequencies by this code is THz for @@ -46,6 +50,18 @@ 5. Bug report If any bug found, please drop a line to: konglt(at)sjtu.edu.cn +6. Precompiled executable + The "precompiled" folder contains a precompiled and statically + linked Linux executable for x86_64 CPUs. It should work on *any* + Linux machine with using the x86_64 architecture. It includes + spglib support but not fftw3. + +7. Portability + Build and use of phana has been successfully tested on: + - Fedora Linux 38 using GCC, Clang, and MinGW Linux2Windows cross-compiler + - macOS 12 (Monterey) using Xcode + - Windows 11 using Visual Studio 2022 with MSVC and Clang + #------------------------------------------------------------------------------- Author: Ling-Ti Kong, konglt(at)sjtu.edu.cn -May 2020 +Aug 2021 diff --git a/tools/phonon/disp.cpp b/tools/phonon/disp.cpp index 8a53873383..79a22aeee4 100644 --- a/tools/phonon/disp.cpp +++ b/tools/phonon/disp.cpp @@ -1,10 +1,18 @@ -#include "string.h" -#include "qnodes.h" -#include "global.h" + #include "phonon.h" -#include "green.h" -#include "timer.h" + +#include "dynmat.h" +#include "global.h" +#include "input.h" #include "kpath.h" +#include "qnodes.h" + +#include +#include +#include +#include +#include +#include /*------------------------------------------------------------------------------ * Private method to evaluate the phonon dispersion curves @@ -13,19 +21,22 @@ void Phonon::pdisp() { // ask the output file name and write the header. char str[MAXLINE]; - for (int ii = 0; ii < 80; ++ii) printf("="); printf("\n"); + puts("================================================================================"); + #ifdef UseSPG // ask method to generate q-lines int method = 2; printf("Please select your method to generate the phonon dispersion:\n"); printf(" 1. Manual, should always work;\n"); printf(" 2. Automatic, works only for 3D crystals (CMS49-299).\nYour choice [2]: "); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) method = atoi(strtok(str," \t\n\r\f")); + input->read_stdin(str); + if (count_words(str) > 0) method = atoi(strtok(str," \t\n\r\f")); method = 2 - method%2; printf("Your selection: %d\n", method); #endif printf("\nPlease input the filename to output the dispersion data [pdisp.dat]:"); - if (count_words(fgets(str,MAXLINE,stdin)) < 1) strcpy(str, "pdisp.dat"); + input->read_stdin(str); + if (count_words(str) < 1) strcpy(str, "pdisp.dat"); char *ptr = strtok(str," \t\n\r\f"); char *fname = new char[strlen(ptr)+1]; strcpy(fname,ptr); @@ -45,9 +56,9 @@ void Phonon::pdisp() while (1){ for (int i = 0; i < 3; ++i) qstr[i] = qend[i]; - int quit = 0; printf("\nPlease input the start q-point in unit of B1->B3, q to exit [%g %g %g]: ", qstr[0], qstr[1], qstr[2]); - int n = count_words(fgets(str, MAXLINE, stdin)); + input->read_stdin(str); + int n = count_words(str); ptr = strtok(str, " \t\n\r\f"); if ((n == 1) && (strcmp(ptr,"q") == 0)) break; else if (n >= 3){ @@ -56,14 +67,18 @@ void Phonon::pdisp() qstr[2] = atof(strtok(NULL, " \t\n\r\f")); } - do printf("Please input the end q-point in unit of B1->B3: "); - while (count_words(fgets(str, MAXLINE, stdin)) < 3); + while ( 1 ){ + printf("Please input the end q-point in unit of B1->B3: "); + input->read_stdin(str); + if (count_words(str) >= 3) break; + } qend[0] = atof(strtok(str, " \t\n\r\f")); qend[1] = atof(strtok(NULL, " \t\n\r\f")); qend[2] = atof(strtok(NULL, " \t\n\r\f")); printf("Please input the # of points along the line [%d]: ", nq); - if (count_words(fgets(str, MAXLINE, stdin)) > 0) nq = atoi(strtok(str," \t\n\r\f")); + input->read_stdin(str); + if (count_words(str) > 0) nq = atoi(strtok(str," \t\n\r\f")); nq = MAX(nq,2); double *qtmp = new double [3]; @@ -147,7 +162,7 @@ void Phonon::pdisp() printf("\nPhonon dispersion data are written to: %s, you can visualize the results\n", fname); printf("by invoking: `gnuplot pdisp.gnuplot; gv pdisp.eps`\n"); } - for (int ii = 0; ii < 80; ++ii) printf("="); printf("\n"); + puts("================================================================================"); delete []fname; delete qnodes; diff --git a/tools/phonon/dynmat.cpp b/tools/phonon/dynmat.cpp index a6c4105547..b7cd4dde63 100644 --- a/tools/phonon/dynmat.cpp +++ b/tools/phonon/dynmat.cpp @@ -1,7 +1,16 @@ + #include "dynmat.h" -#include "math.h" -#include "version.h" + #include "global.h" +#include "input.h" +#include "interpolate.h" +#include "memory.h" +#include "version.h" +#include "zheevd.h" + +#include +#include +#include /* ---------------------------------------------------------------------------- * Class DynMat stores the Dynamic Matrix read from the binary file from @@ -9,6 +18,7 @@ * ---------------------------------------------------------------------------- */ DynMat::DynMat(int narg, char **arg) { + input = NULL; attyp = NULL; memory = NULL; M_inv_sqrt = NULL; @@ -19,6 +29,8 @@ DynMat::DynMat(int narg, char **arg) attyp = NULL; basis = NULL; flag_reset_gamma = flag_skip = 0; + symprec = -1.; + int flag_save = 0; // analyze the command line options int iarg = 1; @@ -29,9 +41,16 @@ DynMat::DynMat(int narg, char **arg) } else if (strcmp(arg[iarg], "-r") == 0){ flag_reset_gamma = 1; + } else if (strcmp(arg[iarg], "-p") == 0){ + if (++iarg >= narg) help(); + else symprec = fabs(atof(arg[iarg])); + } else if (strcmp(arg[iarg], "-h") == 0){ help(); + } else if (strcmp(arg[iarg], "-save") == 0){ + flag_save = 1; + } else { if (binfile) delete []binfile; int n = strlen(arg[iarg]) + 1; @@ -43,6 +62,8 @@ DynMat::DynMat(int narg, char **arg) } ShowVersion(); + input = new UserInput(flag_save); + // get the binary file name from user input if not found in command line char str[MAXLINE]; if (binfile == NULL) { @@ -50,7 +71,7 @@ DynMat::DynMat(int narg, char **arg) printf("\n"); do { printf("Please input the binary file name from fix_phonon: "); - fgets(str,MAXLINE,stdin); + input->read_stdin(str); ptr = strtok(str, " \n\t\r\f"); } while (ptr == NULL); @@ -116,7 +137,7 @@ DynMat::DynMat(int narg, char **arg) memory->create(DM_q, fftdim,fftdim,"DynMat:DM_q"); // read all dynamical matrix info into DM_all - if (fread(DM_all[0], sizeof(doublecomplex), npt*fftdim2, fp) != size_t(npt*fftdim2)){ + if (fread(DM_all[0], sizeof(doublecomplex), npt*size_t(fftdim2), fp) != npt*size_t(fftdim2)) { printf("\nError while reading the DM from file: %s\n", binfile); fclose(fp); exit(1); @@ -137,17 +158,17 @@ DynMat::DynMat(int narg, char **arg) fclose(fp); exit(3); } - if (fread(basis[0], sizeof(double), fftdim, fp) != fftdim){ + if (fread(basis[0], sizeof(double), fftdim, fp) != (size_t)fftdim){ printf("\nError while reading basis info from file: %s\n", binfile); fclose(fp); exit(3); } - if (fread(&attyp[0], sizeof(int), nucell, fp) != nucell){ + if (fread(&attyp[0], sizeof(int), nucell, fp) != (size_t)nucell){ printf("\nError while reading atom types from file: %s\n", binfile); fclose(fp); exit(3); } - if (fread(&M_inv_sqrt[0], sizeof(double), nucell, fp) != nucell){ + if (fread(&M_inv_sqrt[0], sizeof(double), nucell, fp) != (size_t)nucell){ printf("\nError while reading atomic masses from file: %s\n", binfile); fclose(fp); exit(3); @@ -159,6 +180,7 @@ DynMat::DynMat(int narg, char **arg) // initialize interpolation interpolate = new Interpolate(nx,ny,nz,fftdim2,DM_all); + interpolate->input = input; if (flag_reset_gamma) interpolate->reset_gamma(); // Enforcing Austic Sum Rule @@ -217,7 +239,7 @@ void DynMat::writeDMq(double *q) printf("\n"); while ( 1 ){ printf("Please input the filename to output the DM at selected q: "); - fgets(str,MAXLINE,stdin); + input->read_stdin(str); ptr = strtok(str, " \r\t\n\f"); if (ptr) break; } @@ -264,9 +286,9 @@ void DynMat::writeDMq(double *q, const double qr, FILE *fp) int DynMat::geteigen(double *egv, int flag) { char jobz, uplo; - integer n, lda, lwork, lrwork, *iwork, liwork, info; + int n, lda, lwork, lrwork, *iwork, liwork, info; doublecomplex *work; - doublereal *w = &egv[0], *rwork; + double *w = &egv[0], *rwork; n = fftdim; if (flag) jobz = 'V'; @@ -348,7 +370,7 @@ void DynMat::EnforceASR() char str[MAXLINE]; int nasr = 20; if (nucell <= 1) nasr = 1; - printf("\n"); for (int i = 0; i < 80; ++i) printf("="); + printf("\n================================================================================"); // compute and display eigenvalues of Phi at gamma before ASR if (nucell > 100){ @@ -356,7 +378,7 @@ void DynMat::EnforceASR() fflush(stdout); } - double egvs[fftdim]; + double *egvs = new double[fftdim]; for (int i = 0; i < fftdim; ++i) for (int j = 0; j < fftdim; ++j) DM_q[i][j] = DM_all[0][i*fftdim+j]; geteigen(egvs, 0); @@ -370,11 +392,11 @@ void DynMat::EnforceASR() // ask for iterations to enforce ASR printf("Please input the # of iterations to enforce ASR [%d]: ", nasr); - fgets(str,MAXLINE,stdin); + input->read_stdin(str); char *ptr = strtok(str," \t\n\r\f"); if (ptr) nasr = atoi(ptr); if (nasr < 1){ - for (int i=0; i<80; i++) printf("="); printf("\n"); + puts("================================================================================"); return; } @@ -439,9 +461,8 @@ void DynMat::EnforceASR() if (i%10 == 9) printf("\n"); if (i == 99){ printf("...... (%d more skiped)", fftdim-100); break;} } - printf("\n"); - for (int i = 0; i < 80; ++i) printf("="); printf("\n\n"); - + delete[] egvs; + puts("\n================================================================================\n"); return; } @@ -468,7 +489,7 @@ void DynMat::real2rec() for (int i = 0; i < 9; ++i) ibasevec[i] *= vol; - printf("\n"); for (int i = 0; i < 80; ++i) printf("="); + printf("\n================================================================================"); printf("\nBasis vectors of the unit cell in real space:"); for (int i = 0; i < sysdim; ++i){ printf("\n A%d: ", i+1); @@ -479,8 +500,7 @@ void DynMat::real2rec() printf("\n B%d: ", i+1); for (int j = 0; j < sysdim; ++j) printf("%8.4f ", ibasevec[i*3+j]); } - printf("\n"); for (int i = 0; i < 80; ++i) printf("="); printf("\n"); - + puts("\n================================================================================"); return; } @@ -500,16 +520,17 @@ void DynMat::GaussJordan(int n, double *Mat) indxc = new int[n]; indxr = new int[n]; ipiv = new int[n]; - + + irow = icol = -1; for (i = 0; i < n; ++i) ipiv[i] = 0; for (i = 0; i < n; ++i){ - big = 0.; + big = 0.0; for (j = 0; j < n; ++j){ if (ipiv[j] != 1){ for (k = 0; k < n; ++k){ if (ipiv[k] == 0){ idr = j * n + k; - nmjk = abs(Mat[idr]); + nmjk = fabs(Mat[idr]); if (nmjk >= big){ big = nmjk; irow = j; @@ -602,6 +623,9 @@ void DynMat::help() printf(" will also inform the code to skip all q-points that is in the vicinity\n"); printf(" of the gamma point when evaluating phonon DOS and/or phonon dispersion.\n\n"); printf(" By default, this is not set; and not expected for uncharged systems.\n\n"); + printf(" -p prec To define the precision for symmetry identification with spglib.\n"); + printf(" By default, 1.e-3.\n\n"); + printf(" -save To record user input in `script.inp`, facilitating scripting.\n\n"); printf(" -h To print out this help info.\n\n"); printf(" file To define the filename that carries the binary dynamical matrice generated\n"); printf(" by fix-phonon. If not provided, the code will ask for it.\n"); @@ -680,13 +704,13 @@ void DynMat::Define_Conversion_Factor() * ---------------------------------------------------------------------------- */ void DynMat::ShowInfo() { - printf("\n"); for (int i = 0; i < 80; ++i) printf("="); printf("\n"); + puts("\n================================================================================"); printf("Dynamical matrix is read from file: %s\n", binfile); printf("The system size in three dimension: %d x %d x %d\n", nx, ny, nz); printf("Number of atoms per unit cell : %d\n", nucell); printf("System dimension : %d\n", sysdim); printf("Boltzmann constant in used units : %g\n", boltz); - for (int i = 0; i < 80; ++i) printf("="); printf("\n"); + puts("================================================================================"); return; } /* --------------------------------------------------------------------*/ diff --git a/tools/phonon/dynmat.h b/tools/phonon/dynmat.h index 10caa1ce2a..e11badfde6 100644 --- a/tools/phonon/dynmat.h +++ b/tools/phonon/dynmat.h @@ -1,11 +1,9 @@ #ifndef DYNMAT_H #define DYNMAT_H -#include "stdio.h" -#include "stdlib.h" -#include "string.h" -#include "memory.h" -#include "interpolate.h" +#include "zheevd.h" + +#include class DynMat { public: @@ -15,7 +13,7 @@ public: int nx, ny, nz, nucell; int sysdim, fftdim; - double eml2f, eml2fc; + double eml2f, eml2fc, symprec; char *funit; void getDMq(double *); @@ -34,18 +32,18 @@ public: double **basis; int *attyp; + class UserInput *input; + private: int flag_skip, flag_reset_gamma; - Interpolate *interpolate; - - Memory *memory; + class Interpolate *interpolate; + class Memory *memory; - int nasr; void EnforceASR(); char *binfile, *dmfile; - double boltz, q[3]; + double boltz; doublecomplex **DM_all; diff --git a/tools/phonon/global.h b/tools/phonon/global.h index c20a91f317..bd1608ee07 100644 --- a/tools/phonon/global.h +++ b/tools/phonon/global.h @@ -1,7 +1,7 @@ #ifndef GLOBAL_H #define GLOBAL_H -#define ZERO 1.e-8 +#define ZERO 1.0e-8 #define MAXLINE 512 #define MIN(a,b) ((a)>(b)?(b):(a)) diff --git a/tools/phonon/green.cpp b/tools/phonon/green.cpp index 41f5b14886..0f687fd834 100644 --- a/tools/phonon/green.cpp +++ b/tools/phonon/green.cpp @@ -1,10 +1,10 @@ -#include -#include -#include -#include #include "green.h" + +#include "memory.h" + #include -#include "global.h" +#include +#include /******************************************************************************* * The class of Green is designed to evaluate the LDOS via the Green's Function @@ -59,7 +59,6 @@ Green::Green(const int ntm, const int sdim, const int niter, const double min, c dw = (wmax - wmin)/double(nw-1); memory->create(alpha, sysdim,nit, "Green_Green:alpha"); memory->create(beta, sysdim,nit+1,"Green_Green:beta"); - //memory->create(ldos, nw,sysdim, "Green_Green:ldos"); // use Lanczos algorithm to diagonalize the Hessian Lanczos(); @@ -224,8 +223,6 @@ void Green::recursion() { // local variables std::complex Z, rec_x, rec_x_inv; - std::complex cunit = std::complex(0.,1.); - double w = wmin; for (int i = 0; i < nw; ++i){ diff --git a/tools/phonon/green.h b/tools/phonon/green.h index 1a137e53ba..21e3b091dc 100644 --- a/tools/phonon/green.h +++ b/tools/phonon/green.h @@ -1,8 +1,6 @@ #ifndef GREEN_H #define GREEN_H -#include "memory.h" - class Green{ public: Green(const int, const int, const int, const double, const double, @@ -14,12 +12,11 @@ private: void Recursion(); void recursion(); - int ndos; double **ldos; int natom, iatom, sysdim, nit, nw, ndim; double dw, wmin, wmax, epson; double **alpha, **beta, **H; - Memory *memory; + class Memory *memory; }; #endif diff --git a/tools/phonon/input.cpp b/tools/phonon/input.cpp new file mode 100644 index 0000000000..c2059043c7 --- /dev/null +++ b/tools/phonon/input.cpp @@ -0,0 +1,35 @@ +#include "input.h" + +#include "global.h" + +/* ------------------------------------------------------------------- + * Constructor. If flag = 1, output user inputs as script.inp + * ---------------------------------------------------------------- */ +UserInput::UserInput(int flag) +{ + fp = NULL; + if (flag) fp = fopen("script.inp", "w"); + + return; +} + +/* ------------------------------------------------------------------- + * Deconstructor. Output user inputs as required and clear workspace. + * ---------------------------------------------------------------- */ +UserInput::~UserInput() +{ + if (fp) fclose(fp); + fp = NULL; +} + +/* ------------------------------------------------------------------- + * Read stdin and keep a record of it. + * ---------------------------------------------------------------- */ +void UserInput::read_stdin(char *str) +{ + fgets(str, MAXLINE, stdin); + if (fp) fprintf(fp, "%s", str); + + return; +} +/* ---------------------------------------------------------------- */ diff --git a/tools/phonon/input.h b/tools/phonon/input.h new file mode 100644 index 0000000000..c931895c4d --- /dev/null +++ b/tools/phonon/input.h @@ -0,0 +1,17 @@ +#ifndef INPUT_H +#define INPUT_H + +#include + +class UserInput { +public: + UserInput(int); + ~UserInput(); + + void read_stdin(char *); + +private: + FILE *fp; + +}; +#endif diff --git a/tools/phonon/interpolate.cpp b/tools/phonon/interpolate.cpp index 09e261c763..8ea551d1a8 100644 --- a/tools/phonon/interpolate.cpp +++ b/tools/phonon/interpolate.cpp @@ -1,6 +1,14 @@ + #include "interpolate.h" -#include "math.h" + #include "global.h" +#include "input.h" +#include "memory.h" +#include "tricubic.h" + +#include +#include +#include /* ---------------------------------------------------------------------------- * Constructor used to get info from caller, and prepare other necessary data @@ -19,6 +27,7 @@ Interpolate::Interpolate(int nx, int ny, int nz, int ndm, doublecomplex **DM) data = DM; Dfdx = Dfdy = Dfdz = D2fdxdy = D2fdxdz = D2fdydz = D3fdxdydz = NULL; flag_reset_gamma = flag_allocated_dfs = 0; + input = NULL; return; } @@ -265,17 +274,19 @@ void Interpolate::set_method() { char str[MAXLINE]; int im = 1; - printf("\n");for(int i=0; i<80; i++) printf("="); - printf("\nWhich interpolation method would you like to use?\n"); + if (input == NULL) input = new UserInput(0); + + puts("\n================================================================================"); + printf("Which interpolation method would you like to use?\n"); printf(" 1. Tricubic;\n 2. Trilinear;\n"); printf("Your choice [1]: "); - fgets(str,MAXLINE,stdin); + input->read_stdin(str); char *ptr = strtok(str," \t\n\r\f"); if (ptr) im = atoi(ptr); which =2-im%2; printf("Your selection: %d\n", which); - for(int i=0; i<80; i++) printf("="); printf("\n\n"); + puts("================================================================================\n"); if (which == 1) tricubic_init(); diff --git a/tools/phonon/interpolate.h b/tools/phonon/interpolate.h index c650b30908..b9e0242b96 100644 --- a/tools/phonon/interpolate.h +++ b/tools/phonon/interpolate.h @@ -1,16 +1,7 @@ #ifndef INTERPOLATION_H #define INTERPOLATION_H -#include "stdio.h" -#include "stdlib.h" -#include "string.h" -#include "memory.h" -#include "tricubic.h" - -extern "C"{ -#include "f2c.h" -#include "clapack.h" -} +#include "zheevd.h" class Interpolate{ public: @@ -23,11 +14,13 @@ public: int UseGamma; + class UserInput *input; + private: void tricubic_init(); void tricubic(double *, doublecomplex *); void trilinear(double *, doublecomplex *); - Memory *memory; + class Memory *memory; int which; int Nx, Ny, Nz, Npt, ndim; diff --git a/tools/phonon/kpath.cpp b/tools/phonon/kpath.cpp index 842e680611..49730b42b6 100644 --- a/tools/phonon/kpath.cpp +++ b/tools/phonon/kpath.cpp @@ -1,11 +1,19 @@ -#include "global.h" + #include "kpath.h" +#include "global.h" +#include "dynmat.h" +#include "memory.h" +#include "qnodes.h" + #ifdef UseSPG extern "C"{ #include "spglib.h" } -#include "math.h" +#include +#include +#include +#include /* ---------------------------------------------------------------------------- * Class kPath will help to find the high symmetry k-path for a given lattice. @@ -47,11 +55,15 @@ kPath::kPath(DynMat *dm, QNodes *qn) for (int idim = 0; idim < sysdim; ++idim) atpos[i][idim] = dynmat->basis[i][idim]; // get the space group number - double symprec = 1.e-4, pos[num_atom][3]; + double symprec = 1.0e-3; + double **pos; + memory->create(pos,num_atom,3,"kpath:pos"); + if (dynmat->symprec > 0.0) symprec = dynmat->symprec; + for (int i = 0; i < num_atom; ++i) for (int j = 0; j < 3; ++j) pos[i][j] = atpos[i][j]; - spgnum = spg_get_international(symbol, latvec, pos, attyp, num_atom, symprec); - + spgnum = spg_get_international(symbol, latvec, (double (*)[3])pos, attyp, num_atom, symprec); + memory->destroy(pos); return; } @@ -61,7 +73,7 @@ kPath::kPath(DynMat *dm, QNodes *qn) void kPath::show_info() { // display the unit cell info read - for (int ii = 0; ii < 80; ++ii) printf("-"); printf("\n"); + puts("--------------------------------------------------------------------------------"); printf("The basis vectors of the unit cell:\n"); for (int idim = 0; idim < 3; ++idim){ printf(" A%d =", idim+1); @@ -76,12 +88,10 @@ void kPath::show_info() if (num_atom > NUMATOM) printf(" ... (%d atoms omitted.)\n", num_atom-NUMATOM); printf("The space group number of your unit cell is: %d => %s\n", spgnum, symbol); - for (int ii = 0; ii < 80; ++ii) printf("-"); printf("\n"); - + puts("--------------------------------------------------------------------------------"); return; } - /* ---------------------------------------------------------------------------- * Free the memeory used by kPath. * ---------------------------------------------------------------------------- */ @@ -2765,9 +2775,16 @@ void kPath::show_path() if (q == NULL) return; int nbin = q->ndstr.size(); if (nbin > 0){ - printf("\nk-path for the current lattice will be:\n\t%s", q->ndstr[0].c_str()); + puts("\n--------------------------------------------------------------------------------"); + printf("k-path for the current lattice will be:\n %s", q->ndstr[0].c_str()); for (int is = 1; is < nbin; ++is) printf("-%s", q->ndstr[is].c_str()); - printf("\n"); + + printf("\n\nThe fractional coordinates of these paths are:\n"); + for (int is = 0; is < nbin-1; ++is) + printf(" [%6.4f %6.4f %6.4f] --> [%6.4f %6.4f %6.4f] (%s - %s)\n", q->qs[is][0], + q->qs[is][1], q->qs[is][2], q->qe[is][0], q->qe[is][1], q->qe[is][2], + q->ndstr[is].c_str(), q->ndstr[is+1].c_str() ); + puts("--------------------------------------------------------------------------------"); } return; diff --git a/tools/phonon/kpath.h b/tools/phonon/kpath.h index bbcedf15d4..ade1e3a27c 100644 --- a/tools/phonon/kpath.h +++ b/tools/phonon/kpath.h @@ -4,14 +4,9 @@ #ifndef KPATH_H #define KPATH_H -#include "qnodes.h" -#include "dynmat.h" -#include "memory.h" - class kPath{ public: - - kPath(DynMat *, QNodes *); + kPath(class DynMat *, class QNodes *); ~kPath(); void kpath(); @@ -19,13 +14,11 @@ public: void show_info(); private: - - Memory *memory; - - DynMat *dynmat; - QNodes *q; + class Memory *memory; + class DynMat *dynmat; + class QNodes *q; char symbol[11]; - int spgnum, sysdim, fftdim, num_atom, *attyp; + int spgnum, sysdim, num_atom, *attyp; double latvec[3][3], **atpos; }; diff --git a/tools/phonon/main.cpp b/tools/phonon/main.cpp index d7d5baa1cc..d0193a037c 100644 --- a/tools/phonon/main.cpp +++ b/tools/phonon/main.cpp @@ -1,10 +1,6 @@ -#include "stdio.h" -#include "stdlib.h" #include "dynmat.h" #include "phonon.h" -using namespace std; - int main(int argc, char** argv) { diff --git a/tools/phonon/memory.cpp b/tools/phonon/memory.cpp index 4d65e83ef8..18dfa2fa43 100644 --- a/tools/phonon/memory.cpp +++ b/tools/phonon/memory.cpp @@ -1,8 +1,8 @@ -#include "stdio.h" -#include "stdlib.h" -#include "string.h" #include "memory.h" +#include +#include + /* ---------------------------------------------------------------------- safe malloc ------------------------------------------------------------------------- */ diff --git a/tools/phonon/memory.h b/tools/phonon/memory.h index ae2feceba3..13eeca4b14 100644 --- a/tools/phonon/memory.h +++ b/tools/phonon/memory.h @@ -4,18 +4,16 @@ #define __STDC_LIMIT_MACROS #define __STDC_FORMAT_MACROS -#include "stdio.h" -#include "stdlib.h" -#include "limits.h" -#include "stdint.h" -#include "inttypes.h" +#include +#include +#include typedef int64_t bigint; #define BIGINT_FORMAT "%" PRId64 #define ATOBIGINT atoll class Memory { - public: +public: Memory(){}; void *smalloc(bigint n, const char *); @@ -24,11 +22,11 @@ class Memory { void fail(const char *); /* ---------------------------------------------------------------------- - create a 1d array -------------------------------------------------------------------------- */ + create a 1d array + ------------------------------------------------------------------------- */ template - TYPE *create(TYPE *&array, int n, const char *name) + TYPE *create(TYPE *&array, int n, const char *name) { bigint nbytes = sizeof(TYPE) * n; array = (TYPE *) smalloc(nbytes,name); @@ -36,42 +34,42 @@ class Memory { }; template - TYPE **create(TYPE **&array, int n, const char *name) {fail(name);} + TYPE **create(TYPE **&, int, const char *name) {fail(name);} /* ---------------------------------------------------------------------- grow or shrink 1d array -------------------------------------------------------------------------- */ + ------------------------------------------------------------------------- */ template - TYPE *grow(TYPE *&array, int n, const char *name) + TYPE *grow(TYPE *&array, int n, const char *name) { if (array == NULL) return create(array,n,name); - + bigint nbytes = sizeof(TYPE) * n; array = (TYPE *) srealloc(array,nbytes,name); return array; }; template - TYPE **grow(TYPE **&array, int n, const char *name) {fail(name);} + TYPE **grow(TYPE **&, int, const char *name) {fail(name);} /* ---------------------------------------------------------------------- - destroy a 1d array -------------------------------------------------------------------------- */ + destroy a 1d array + ------------------------------------------------------------------------- */ template - void destroy(TYPE *array) + void destroy(TYPE *array) { sfree(array); }; /* ---------------------------------------------------------------------- - create a 1d array with index from nlo to nhi inclusive + create a 1d array with index from nlo to nhi inclusive cannot grow it -------------------------------------------------------------------------- */ + ------------------------------------------------------------------------- */ template - TYPE *create1d_offset(TYPE *&array, int nlo, int nhi, const char *name) + TYPE *create1d_offset(TYPE *&array, int nlo, int nhi, const char *name) { bigint nbytes = sizeof(TYPE) * (nhi-nlo+1); array = (TYPE *) smalloc(nbytes,name); @@ -80,76 +78,76 @@ class Memory { } template - TYPE **create1d_offset(TYPE **&array, int nlo, int nhi, const char *name) + TYPE **create1d_offset(TYPE **&, int, int, const char *name) {fail(name);} /* ---------------------------------------------------------------------- - destroy a 1d array with index offset -------------------------------------------------------------------------- */ + destroy a 1d array with index offset + ------------------------------------------------------------------------- */ template - void destroy1d_offset(TYPE *array, int offset) + void destroy1d_offset(TYPE *array, int offset) { if (array) sfree(&array[offset]); } /* ---------------------------------------------------------------------- - create a 2d array -------------------------------------------------------------------------- */ + create a 2d array + ------------------------------------------------------------------------- */ template - TYPE **create(TYPE **&array, int n1, int n2, const char *name) + TYPE **create(TYPE **&array, int n1, int n2, const char *name) { bigint nbytes = sizeof(TYPE) * n1*n2; TYPE *data = (TYPE *) smalloc(nbytes,name); nbytes = sizeof(TYPE *) * n1; array = (TYPE **) smalloc(nbytes,name); - + int n = 0; for (int i = 0; i < n1; i++) { - array[i] = &data[n]; - n += n2; + array[i] = &data[n]; + n += n2; } return array; } template - TYPE ***create(TYPE ***&array, int n1, int n2, const char *name) + TYPE ***create(TYPE ***&, int, int, const char *name) {fail(name);} /* ---------------------------------------------------------------------- grow or shrink 1st dim of a 2d array last dim must stay the same -------------------------------------------------------------------------- */ + ------------------------------------------------------------------------- */ template - TYPE **grow(TYPE **&array, int n1, int n2, const char *name) + TYPE **grow(TYPE **&array, int n1, int n2, const char *name) { if (array == NULL) return create(array,n1,n2,name); - + bigint nbytes = sizeof(TYPE) * n1*n2; TYPE *data = (TYPE *) srealloc(array[0],nbytes,name); nbytes = sizeof(TYPE *) * n1; array = (TYPE **) srealloc(array,nbytes,name); - + int n = 0; for (int i = 0; i < n1; i++) { - array[i] = &data[n]; - n += n2; + array[i] = &data[n]; + n += n2; } return array; } template - TYPE ***grow(TYPE ***&array, int n1, int n2, const char *name) + TYPE ***grow(TYPE ***&, int, int, const char *name) {fail(name);} /* ---------------------------------------------------------------------- - destroy a 2d array -------------------------------------------------------------------------- */ + destroy a 2d array + ------------------------------------------------------------------------- */ template - void destroy(TYPE **array) + void destroy(TYPE **array) { if (array == NULL) return; sfree(array[0]); @@ -157,42 +155,11 @@ class Memory { } /* ---------------------------------------------------------------------- - create a 2d array with 2nd index from n2lo to n2hi inclusive - cannot grow it -------------------------------------------------------------------------- */ + create a 3d array + ------------------------------------------------------------------------- */ template - TYPE **create2d_offset(TYPE **&array, int n1, int n2lo, int n2hi, - const char *name) - { - int n2 = n2hi - n2lo + 1; - create(array,n1,n2,name); - for (int i = 0; i < n1; i++) array[i] -= n2lo; - return array; - } - - template - TYPE ***create2d_offset(TYPE ***&array, int n1, int n2lo, int n2hi, - const char *name) {fail(name);} - -/* ---------------------------------------------------------------------- - destroy a 2d array with 2nd index offset -------------------------------------------------------------------------- */ - - template - void destroy2d_offset(TYPE **array, int offset) - { - if (array == NULL) return; - sfree(&array[0][offset]); - sfree(array); - } - -/* ---------------------------------------------------------------------- - create a 3d array -------------------------------------------------------------------------- */ - - template - TYPE ***create(TYPE ***&array, int n1, int n2, int n3, const char *name) + TYPE ***create(TYPE ***&array, int n1, int n2, int n3, const char *name) { bigint nbytes = sizeof(TYPE) * n1*n2*n3; TYPE *data = (TYPE *) smalloc(nbytes,name); @@ -200,62 +167,62 @@ class Memory { TYPE **plane = (TYPE **) smalloc(nbytes,name); nbytes = sizeof(TYPE **) * n1; array = (TYPE ***) smalloc(nbytes,name); - + int i,j; int n = 0; for (i = 0; i < n1; i++) { - array[i] = &plane[i*n2]; - for (j = 0; j < n2; j++) { - plane[i*n2+j] = &data[n]; - n += n3; - } + array[i] = &plane[i*n2]; + for (j = 0; j < n2; j++) { + plane[i*n2+j] = &data[n]; + n += n3; + } } return array; } template - TYPE ****create(TYPE ****&array, int n1, int n2, int n3, const char *name) + TYPE ****create(TYPE ****&, int, int, int, const char *name) {fail(name);} /* ---------------------------------------------------------------------- grow or shrink 1st dim of a 3d array last 2 dims must stay the same -------------------------------------------------------------------------- */ + ------------------------------------------------------------------------- */ template - TYPE ***grow(TYPE ***&array, int n1, int n2, int n3, const char *name) + TYPE ***grow(TYPE ***&array, int n1, int n2, int n3, const char *name) { if (array == NULL) return create(array,n1,n2,n3,name); - + bigint nbytes = sizeof(TYPE) * n1*n2*n3; TYPE *data = (TYPE *) srealloc(array[0][0],nbytes,name); nbytes = sizeof(TYPE *) * n1*n2; TYPE **plane = (TYPE **) srealloc(array[0],nbytes,name); nbytes = sizeof(TYPE **) * n1; array = (TYPE ***) srealloc(array,nbytes,name); - + int i,j; int n = 0; for (i = 0; i < n1; i++) { - array[i] = &plane[i*n2]; - for (j = 0; j < n2; j++) { - plane[i*n2+j] = &data[n]; - n += n3; - } + array[i] = &plane[i*n2]; + for (j = 0; j < n2; j++) { + plane[i*n2+j] = &data[n]; + n += n3; + } } return array; } template - TYPE ****grow(TYPE ****&array, int n1, int n2, int n3, const char *name) + TYPE ****grow(TYPE ****&, int, int, int, const char *name) {fail(name);} /* ---------------------------------------------------------------------- - destroy a 3d array -------------------------------------------------------------------------- */ + destroy a 3d array + ------------------------------------------------------------------------- */ template - void destroy(TYPE ***array) + void destroy(TYPE ***array) { if (array == NULL) return; sfree(array[0][0]); @@ -263,168 +230,23 @@ class Memory { sfree(array); } -/* ---------------------------------------------------------------------- - create a 3d array with 1st index from n1lo to n1hi inclusive - cannot grow it -------------------------------------------------------------------------- */ - - template - TYPE ***create3d_offset(TYPE ***&array, int n1lo, int n1hi, - int n2, int n3, const char *name) - { - int n1 = n1hi - n1lo + 1; - create(array,n1,n2,n3,name); - array -= n1lo; - return array; - } - - template - TYPE ****create3d_offset(TYPE ****&array, int n1lo, int n1hi, - int n2, int n3, const char *name) - {fail(name);} - -/* ---------------------------------------------------------------------- - free a 3d array with 1st index offset -------------------------------------------------------------------------- */ - - template - void destroy3d_offset(TYPE ***array, int offset) - { - if (array) destroy(&array[offset]); - } - -/* ---------------------------------------------------------------------- - create a 3d array with - 1st index from n1lo to n1hi inclusive, - 2nd index from n2lo to n2hi inclusive, - 3rd index from n3lo to n3hi inclusive - cannot grow it -------------------------------------------------------------------------- */ - - template - TYPE ***create3d_offset(TYPE ***&array, int n1lo, int n1hi, - int n2lo, int n2hi, int n3lo, int n3hi, - const char *name) - { - int n1 = n1hi - n1lo + 1; - int n2 = n2hi - n2lo + 1; - int n3 = n3hi - n3lo + 1; - create(array,n1,n2,n3,name); - - for (int i = 0; i < n1*n2; i++) array[0][i] -= n3lo; - for (int i = 0; i < n1; i++) array[i] -= n2lo; - array -= n1lo; - return array; - } - - template - TYPE ****create3d_offset(TYPE ****&array, int n1lo, int n1hi, - int n2lo, int n2hi, int n3lo, int n3hi, - const char *name) - {fail(name);} - -/* ---------------------------------------------------------------------- - free a 3d array with all 3 indices offset -------------------------------------------------------------------------- */ - - template - void destroy3d_offset(TYPE ***array, - int n1_offset, int n2_offset, int n3_offset) - { - if (array == NULL) return; - sfree(&array[n1_offset][n2_offset][n3_offset]); - sfree(&array[n1_offset][n2_offset]); - sfree(&array[n1_offset]); - } - -/* ---------------------------------------------------------------------- - create a 4d array -------------------------------------------------------------------------- */ - - template - TYPE ****create(TYPE ****&array, int n1, int n2, int n3, int n4, - const char *name) - { - bigint nbytes = sizeof(TYPE) * n1*n2*n3*n4; - TYPE *data = (double *) smalloc(nbytes,name); - nbytes = sizeof(TYPE *) * n1*n2*n3; - TYPE **cube = (double **) smalloc(nbytes,name); - nbytes = sizeof(TYPE **) * n1*n2; - TYPE ***plane = (double ***) smalloc(nbytes,name); - nbytes = sizeof(TYPE ***) * n1; - array = (double ****) smalloc(nbytes,name); - - int i,j,k; - int n = 0; - for (i = 0; i < n1; i++) { - array[i] = &plane[i*n2]; - for (j = 0; j < n2; j++) { - plane[i*n2+j] = &cube[i*n2*n3+j*n3]; - for (k = 0; k < n3; k++) { - cube[i*n2*n3+j*n3+k] = &data[n]; - n += n4; - } - } - } - return array; - } - - template - TYPE *****create(TYPE *****&array, int n1, int n2, int n3, int n4, - const char *name) - {fail(name);} - -/* ---------------------------------------------------------------------- - destroy a 4d array -------------------------------------------------------------------------- */ - - template - void destroy(TYPE ****array) - { - if (array == NULL) return; - sfree(array[0][0][0]); - sfree(array[0][0]); - sfree(array[0]); - sfree(array); - } - /* ---------------------------------------------------------------------- memory usage of arrays, including pointers -------------------------------------------------------------------------- */ + ------------------------------------------------------------------------- */ template - bigint usage(TYPE *array, int n) + bigint usage(TYPE *, int n) { bigint bytes = sizeof(TYPE) * n; return bytes; } template - bigint usage(TYPE **array, int n1, int n2) + bigint usage(TYPE **, int n1, int n2) { bigint bytes = sizeof(TYPE) * n1*n2; bytes += sizeof(TYPE *) * n1; return bytes; } - - template - bigint usage(TYPE ***array, int n1, int n2, int n3) - { - bigint bytes = sizeof(TYPE) * n1*n2*n3; - bytes += sizeof(TYPE *) * n1*n2; - bytes += sizeof(TYPE **) * n1; - return bytes; - } - - template - bigint usage(TYPE ****array, int n1, int n2, int n3, int n4) - { - bigint bytes = sizeof(TYPE) * n1*n2*n3*n4; - bytes += sizeof(TYPE *) * n1*n2*n3; - bytes += sizeof(TYPE **) * n1*n2; - bytes += sizeof(TYPE ***) * n1; - return bytes; - } }; - #endif diff --git a/tools/phonon/phonon.cpp b/tools/phonon/phonon.cpp index 56fa409e06..06372dcd1b 100644 --- a/tools/phonon/phonon.cpp +++ b/tools/phonon/phonon.cpp @@ -1,9 +1,18 @@ -#include -#include "string.h" + #include "phonon.h" -#include "green.h" -#include "timer.h" + #include "global.h" +#include "dynmat.h" +#include "green.h" +#include "input.h" +#include "memory.h" +#include "timer.h" +#include "zheevd.h" + +#include +#include +#include +#include #ifdef UseSPG extern "C"{ @@ -27,6 +36,7 @@ Phonon::Phonon(DynMat *dm) dynmat = dm; sysdim = dynmat->sysdim; ndim = dynmat->fftdim; + input = dm->input; dos = NULL; ldos = NULL; qpts = NULL; @@ -42,10 +52,7 @@ Phonon::Phonon(DynMat *dm) // display the menu char str[MAXLINE]; while ( 1 ){ - printf("\n"); - for (int i = 0; i < 37; ++i) printf("="); - printf(" Menu "); - for (int i = 0; i < 37; ++i) printf("="); printf("\n"); + puts("\n===================================== Menu ====================================="); printf(" 1. Phonon DOS evaluation;\n"); printf(" 2. Phonon dispersion curves;\n"); printf(" 3. Dynamical matrix at arbitrary q;\n"); @@ -64,9 +71,10 @@ Phonon::Phonon(DynMat *dm) // read user choice int job = 0; printf("Your choice [0]: "); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) job = atoi(strtok(str," \t\n\r\f")); + input->read_stdin(str); + if (count_words(str) > 0) job = atoi(strtok(str," \t\n\r\f")); printf("\nYour selection: %d\n", job); - for (int i = 0; i < 80; ++i) printf("=");printf("\n\n"); + puts("================================================================================\n"); // now to do the job according to user's choice if (job == 1) pdos(); @@ -138,7 +146,8 @@ void Phonon::pdos() // Now to ask for the output frequency range printf("\nThe frequency range of all q-points are: [%g %g]\n", fmin, fmax); printf("Please input the desired range to get DOS [%g %g]: ", fmin, fmax); - if (count_words(fgets(str,MAXLINE,stdin)) >= 2){ + input->read_stdin(str); + if (count_words(str) >= 2){ fmin = atof(strtok(str," \t\n\r\f")); fmax = atof(strtok(NULL," \t\n\r\f")); } @@ -147,7 +156,8 @@ void Phonon::pdos() ndos = 201; printf("Please input the number of intervals [%d]: ", ndos); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) ndos = atoi(strtok(str," \t\n\r\f")); + input->read_stdin(str); + if (count_words(str) > 0) ndos = atoi(strtok(str," \t\n\r\f")); ndos += (ndos+1)%2; ndos = MAX(2,ndos); @@ -170,7 +180,8 @@ void Phonon::pdos() // smooth dos ? printf("Would you like to smooth the phonon dos? (y/n)[n]: "); - if (count_words(fgets(str,MAXLINE,stdin)) > 0){ + input->read_stdin(str); + if (count_words(str) > 0){ char *flag = strtok(str," \t\n\r\f"); if (strcmp(flag,"y") == 0 || strcmp(flag,"Y") == 0) smooth(dos, ndos); } @@ -194,7 +205,8 @@ void Phonon::writeDOS() char str[MAXLINE]; // now to output the phonon DOS printf("\nPlease input the filename to write DOS [pdos.dat]: "); - if (count_words(fgets(str,MAXLINE,stdin)) < 1) strcpy(str, "pdos.dat"); + input->read_stdin(str); + if (count_words(str) < 1) strcpy(str, "pdos.dat"); char *fname = strtok(str," \t\n\r\f"); printf("The total phonon DOS will be written to file: %s\n", fname); @@ -234,7 +246,7 @@ void Phonon::writeLDOS() const double one3 = 1./double(sysdim); char str[MAXLINE]; for (int ilocal = 0; ilocal < nlocal; ++ilocal){ - sprintf(str,"pldos_%d.dat", locals[ilocal]); + snprintf(str, MAXLINE-1, "pldos_%d.dat", locals[ilocal]); char *fname = strtok(str," \t\n\r\f"); FILE *fp = fopen(fname, "w"); fname = NULL; @@ -281,7 +293,7 @@ void Phonon::ldos_rsgf() fmin = fmax = egvs[0]; for (int i = 1; i < ndim; ++i){fmin = MIN(fmin, egvs[i]); fmax = MAX(fmax, egvs[i]);} - delete []egvs; + delete[] egvs; } else { fmin = 0.; fmax = 20.; @@ -297,7 +309,8 @@ void Phonon::ldos_rsgf() printf("\nThere are %d atoms in each unit cell of your lattice.\n", dynmat->nucell); printf("Please input the index/index range/index range and increment of atom(s)\n"); printf("in the unit cell to evaluate LDOS, q to exit [%d]: ", ik); - int nr = count_words( fgets(str,MAXLINE,stdin) ); + input->read_stdin(str); + int nr = count_words(str); if (nr < 1){ istr = iend = ik; iinc = 1; @@ -327,7 +340,8 @@ void Phonon::ldos_rsgf() } printf("Please input the frequency range to evaluate LDOS [%g %g]: ", fmin, fmax); - if (count_words(fgets(str,MAXLINE,stdin)) >= 2){ + input->read_stdin(str); + if (count_words(str) >= 2){ fmin = atof(strtok(str," \t\n\r\f")); fmax = atof(strtok(NULL," \t\n\r\f")); } @@ -335,16 +349,19 @@ void Phonon::ldos_rsgf() printf("The frequency range for your LDOS is [%g %g].\n", fmin, fmax); printf("Please input the desired number of points in LDOS [%d]: ", ndos); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) ndos = atoi(strtok(str," \t\n\r\f")); + input->read_stdin(str); + if (count_words(str) > 0) ndos = atoi(strtok(str," \t\n\r\f")); if (ndos < 2) break; ndos += (ndos+1)%2; printf("Please input the maximum # of Lanczos iterations [%d]: ", nit); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) nit = atoi(strtok(str," \t\n\r\f")); + input->read_stdin(str); + if (count_words(str) > 0) nit = atoi(strtok(str," \t\n\r\f")); if (nit < 1) break; printf("Please input the value of epsilon for delta-function [%g]: ", eps); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) eps = atof(strtok(str," \t\n\r\f")); + input->read_stdin(str); + if (count_words(str) > 0) eps = atof(strtok(str," \t\n\r\f")); if (eps <= 0.) break; // prepare array for local pdos @@ -395,8 +412,11 @@ void Phonon::dmanyq() { char str[MAXLINE]; double q[3]; - do printf("Please input the q-point to output the dynamical matrix:"); - while (count_words(fgets(str,MAXLINE,stdin)) < 3); + while ( 1 ){ + printf("Please input the q-point to output the dynamical matrix: "); + input->read_stdin(str); + if (count_words(str) >= 3) break; + } q[0] = atof(strtok(str," \t\n\r\f")); q[1] = atof(strtok(NULL," \t\n\r\f")); q[2] = atof(strtok(NULL," \t\n\r\f")); @@ -413,11 +433,13 @@ void Phonon::dmanyq() void Phonon::vfanyq() { char str[MAXLINE]; - double q[3], egvs[ndim]; + double q[3]; + double *egvs = new double[ndim]; while ( 1 ){ printf("Please input the q-point to compute the frequencies, q to exit: "); - if (count_words(fgets(str,MAXLINE,stdin)) < 3) break; + input->read_stdin(str); + if (count_words(str) < 3) break; q[0] = atof(strtok(str, " \t\n\r\f")); q[1] = atof(strtok(NULL," \t\n\r\f")); @@ -427,9 +449,11 @@ void Phonon::vfanyq() dynmat->geteigen(egvs, 0); printf("q-point: [%lg %lg %lg], ", q[0], q[1], q[2]); printf("vibrational frequencies at this q-point:\n"); - for (int i = 0; i < ndim; ++i) printf("%lg ", egvs[i]); printf("\n\n"); + for (int i = 0; i < ndim; ++i) printf("%lg ", egvs[i]); + printf("\n\n"); } - + + delete[] egvs; return; } @@ -439,15 +463,18 @@ void Phonon::vfanyq() void Phonon::vecanyq() { char str[MAXLINE]; - double q[3], egvs[ndim]; + double q[3]; + double *egvs = new double[ndim]; doublecomplex **eigvec = dynmat->DM_q; printf("Please input the filename to output the result [eigvec.dat]: "); - if (count_words(fgets(str,MAXLINE,stdin)) < 1) strcpy(str,"eigvec.dat"); + input->read_stdin(str); + if (count_words(str) < 1) strcpy(str,"eigvec.dat"); FILE *fp = fopen(strtok(str," \t\n\r\f"), "w"); while ( 1 ){ printf("Please input the q-point to compute the frequencies, q to exit: "); - if (count_words(fgets(str,MAXLINE,stdin)) < 3) break; + input->read_stdin(str); + if (count_words(str) < 3) break; q[0] = atof(strtok(str, " \t\n\r\f")); q[1] = atof(strtok(NULL," \t\n\r\f")); @@ -475,6 +502,7 @@ void Phonon::vecanyq() fprintf(fp,"\n"); } fclose(fp); + delete[] egvs; eigvec = NULL; return; } @@ -488,7 +516,8 @@ void Phonon::DMdisp() char str[MAXLINE]; printf("Please input the filename to output the DM data [DMDisp.dat]: "); - if (count_words(fgets(str,MAXLINE,stdin)) < 1) strcpy(str, "DMDisp.dat"); + input->read_stdin(str); + if (count_words(str) < 1) strcpy(str, "DMDisp.dat"); char *fname = strtok(str," \t\n\r\f"); FILE *fp = fopen(fname, "w"); fname = NULL; @@ -503,7 +532,8 @@ void Phonon::DMdisp() for (int i = 0; i < 3; ++i) qstr[i] = qend[i]; printf("\nPlease input the start q-point in unit of B1->B3, q to exit [%g %g %g]: ", qstr[0], qstr[1], qstr[2]); - int n = count_words(fgets(str,MAXLINE,stdin)); + input->read_stdin(str); + int n = count_words(str); char *ptr = strtok(str," \t\n\r\f"); if ((n == 1) && (strcmp(ptr,"q") == 0)) break; else if (n >= 3){ @@ -512,14 +542,18 @@ void Phonon::DMdisp() qstr[2] = atof(strtok(NULL," \t\n\r\f")); } - do printf("Please input the end q-point in unit of B1->B3: "); - while (count_words(fgets(str,MAXLINE,stdin)) < 3); + while ( 1 ){ + printf("Please input the end q-point in unit of B1->B3: "); + input->read_stdin(str); + if (count_words(str) >= 3) break; + } qend[0] = atof(strtok(str," \t\n\r\f")); qend[1] = atof(strtok(NULL," \t\n\r\f")); qend[2] = atof(strtok(NULL," \t\n\r\f")); printf("Please input the # of points along the line [%d]: ", nq); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) nq = atoi(strtok(str," \t\n\r\f")); + input->read_stdin(str); + if (count_words(str) > 0) nq = atoi(strtok(str," \t\n\r\f")); nq = MAX(nq,2); for (int i=0; i<3; i++) qinc[i] = (qend[i]-qstr[i])/double(nq-1); @@ -588,7 +622,8 @@ void Phonon::therm() char str[MAXLINE]; printf("\nPlease input the filename to output thermal properties [therm.dat]:"); - if (count_words(fgets(str,MAXLINE,stdin)) < 1) strcpy(str, "therm.dat"); + input->read_stdin(str); + if (count_words(str) < 1) strcpy(str, "therm.dat"); char *fname = strtok(str," \t\n\r\f"); FILE *fp = fopen(fname, "a"); fname = NULL; // header line @@ -630,7 +665,8 @@ void Phonon::therm() fprintf(fp,"%lg %lg %lg %lg %lg %lg\n", T, Uvib, Svib, Fvib, ZPE, Cvib); printf("Please input the desired temperature (K), enter to exit: "); - if (count_words(fgets(str,MAXLINE,stdin)) < 1) break; + input->read_stdin(str); + if (count_words(str) < 1) break; T = atof(strtok(str," \t\n\r\f")); } while (T > 0.); @@ -646,12 +682,14 @@ void Phonon::local_therm() { char str[MAXLINE]; printf("\nWould you like to compute the local thermal properties (y/n)[n]: "); - if (count_words(fgets(str,MAXLINE,stdin)) < 1) return; + input->read_stdin(str); + if (count_words(str) < 1) return; char *ptr = strtok(str," \t\n\r\f"); if (strcmp(ptr,"y") != 0 && strcmp(ptr, "Y") != 0 && strcmp(ptr, "yes") != 0) return; printf("Please input the filename to output vibrational thermal info [localtherm.dat]: "); - if (count_words(fgets(str,MAXLINE,stdin)) < 1) strcpy(str, "localtherm.dat"); + input->read_stdin(str); + if (count_words(str) < 1) strcpy(str, "localtherm.dat"); FILE *fp = fopen(strtok(str," \t\n\r\f"), "w"); fprintf(fp,"# atom Temp U_vib (eV) S_vib (kB) F_vib (eV) C_vib (kB) ZPE (eV)\n"); @@ -672,7 +710,8 @@ void Phonon::local_therm() while ( 1 ){ printf("\nPlease input the temperature at which to evaluate the local vibrational\n"); printf("thermal properties, non-positive number to exit [%g]: ", T); - if (count_words(fgets(str,MAXLINE,stdin)) > 0){ + input->read_stdin(str); + if (count_words(str) > 0){ T = atoi(strtok(str," \t\n\r\f")); if (T <= 0.) break; } @@ -765,7 +804,8 @@ void Phonon::QMesh() printf("\nThe q-mesh size from the read dynamical matrix is: %d x %d x %d\n", nx, ny, nz); printf("A denser mesh can be interpolated, but NOTE a too dense mesh can cause segmentation fault.\n"); printf("Please input your desired q-mesh size [%d %d %d]: ", nx, ny, nz); - if (count_words(fgets(str,MAXLINE,stdin)) >= 3){ + input->read_stdin(str); + if (count_words(str) >= 3){ nx = atoi(strtok(str," \t\n\r\f")); ny = atoi(strtok(NULL," \t\n\r\f")); nz = atoi(strtok(NULL," \t\n\r\f")); @@ -780,7 +820,8 @@ void Phonon::QMesh() int method = 2; printf("Please select your method to generate the q-points:\n"); printf(" 1. uniform;\n 2. Monkhost-Pack mesh;\nYour choice [2]: "); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) method = atoi(strtok(str," \t\n\r\f")); + input->read_stdin(str); + if (count_words(str) > 0) method = atoi(strtok(str," \t\n\r\f")); method = 2 - method%2; printf("Your selection: %d\n", method); #endif @@ -831,7 +872,7 @@ void Phonon::QMesh() for (int idim = 0; idim < sysdim; ++idim) atpos[i][idim] = dynmat->basis[i][idim]; // display the unit cell info read - printf("\n");for (int ii = 0; ii < 80; ++ii) printf("="); printf("\n"); + puts("\n================================================================================"); printf("The basis vectors of the unit cell:\n"); for (int idim = 0; idim < 3; ++idim) printf(" A%d = %lg %lg %lg\n", idim+1, latvec[0][idim], latvec[1][idim], latvec[2][idim]); @@ -845,14 +886,21 @@ void Phonon::QMesh() mesh[0] = nx; mesh[1] = ny; mesh[2] = nz; shift[0] = shift[1] = shift[2] = 0; int num_grid = mesh[0]*mesh[1]*mesh[2]; - int grid_point[num_grid][3], map[num_grid]; - double symprec = 1.e-4, pos[num_atom][3]; + int **grid_point; + memory->create(grid_point, num_grid, 3, "phonon:grid_point"); + int *map = new int[num_grid]; + double symprec = 1.0e-3; + double **pos; + memory->create(pos, num_atom, 3, "phonon:pos"); + if (dynmat->symprec > 0.) symprec = dynmat->symprec; for (int i = 0; i < num_atom; ++i) - for (int j = 0; j < 3; ++j) pos[i][j] = atpos[i][j]; + for (int j = 0; j < 3; ++j) + pos[i][j] = atpos[i][j]; // if spglib >= 1.0.3 is used - nq = spg_get_ir_reciprocal_mesh(grid_point, map, mesh, shift, is_time_reversal, latvec, pos, attyp, num_atom, symprec); + nq = spg_get_ir_reciprocal_mesh((int (*)[3])grid_point, map, mesh, shift, is_time_reversal, + latvec, (double (*)[3])pos, attyp, num_atom, symprec); memory->create(wt, nq, "QMesh:wt"); memory->create(qpts, nq,3,"QMesh:qpts"); @@ -873,11 +921,14 @@ void Phonon::QMesh() qpts[numq][2] = double(grid_point[i][2])/double(mesh[2]); numq++; } - wt[iq2idx[iq]] += 1.; + wt[iq2idx[iq]] += 1.0; } - delete []iq2idx; - - double wsum = 0.; + delete[] iq2idx; + delete[] map; + memory->destroy(grid_point); + memory->destroy(pos); + + double wsum = 0.0; for (int iq = 0; iq < nq; ++iq) wsum += wt[iq]; for (int iq = 0; iq < nq; ++iq) wt[iq] /= wsum; @@ -898,7 +949,8 @@ void Phonon::ldos_egv() char str[MAXLINE], *ptr; printf("\nThe # of atoms per cell is: %d, please input the atom IDs to compute\n", dynmat->nucell); printf("local PDOS, IDs begin with 0: "); - int nmax = count_words(fgets(str,MAXLINE,stdin)); + input->read_stdin(str); + int nmax = count_words(str); if (nmax < 1) return; memory->destroy(locals); @@ -920,7 +972,8 @@ void Phonon::ldos_egv() fmin = 0.; fmax = 10.; printf("Please input the freqency (nv, THz) range to compute PDOS [%g %g]: ", fmin, fmax); - if (count_words(fgets(str,MAXLINE,stdin)) >= 2) { + input->read_stdin(str); + if (count_words(str) >= 2) { fmin = atof(strtok(str," \t\n\r\f")); fmax = atof(strtok(NULL," \t\n\r\f")); } @@ -928,7 +981,8 @@ void Phonon::ldos_egv() ndos = 201; printf("Please input your desired # of points in PDOS [%d]: ", ndos); - if (count_words(fgets(str,MAXLINE,stdin)) > 0) ndos = atoi(strtok(str," \t\n\r\f")); + input->read_stdin(str); + if (count_words(str) > 0) ndos = atoi(strtok(str," \t\n\r\f")); if (ndos < 2) return; ndos += (ndos+1)%2; @@ -957,7 +1011,8 @@ void Phonon::ldos_egv() Timer *time = new Timer(); // memory and pointer for eigenvalues and eigenvectors - double egval[ndim], offset=fmin-0.5*df; + double offset=fmin-0.5*df; + double *egval = new double[ndim]; doublecomplex **egvec = dynmat->DM_q; printf("\nNow to compute the phonons and DOSs "); fflush(stdout); @@ -985,6 +1040,7 @@ void Phonon::ldos_egv() } } } + delete[] egval; egvec = NULL; printf("Done!\nNow to normalize the DOSs ..."); fflush(stdout); @@ -1008,10 +1064,7 @@ void Phonon::ldos_egv() * ---------------------------------------------------------------------------- */ void Phonon::ShowCell() { - printf("\n"); - for (int i = 0; i < 30; ++i) printf("="); - printf(" Unit Cell Info "); - for (int i = 0; i < 30; ++i) printf("="); printf("\n"); + puts("============================== Unit Cell Info =============================="); printf("Number of atoms in the unit cell: %d\n", dynmat->nucell); printf("Basis vectors of the unit cell:\n"); printf(" %15.8f %15.8f %15.8f\n", dynmat->basevec[0], dynmat->basevec[1], dynmat->basevec[2]); @@ -1024,8 +1077,7 @@ void Phonon::ShowCell() printf("Atomic type and fractional coordinates:\n"); for (int i = 0; i < dynmat->nucell; ++i) printf("%4d %12.8f %12.8f %12.8f\n", dynmat->attyp[i], dynmat->basis[i][0], dynmat->basis[i][1], dynmat->basis[i][2]); - for (int i = 0; i < 80; ++i) printf("="); - printf("\n"); + puts("================================================================================"); return; } @@ -1101,7 +1153,7 @@ int Phonon::count_words(const char *line) strcpy(copy,line); char *ptr; - if (ptr = strchr(copy,'#')) *ptr = '\0'; + if ((ptr = strchr(copy,'#'))) *ptr = '\0'; if (strtok(copy," \t\n\r\f") == NULL) { memory->destroy(copy); diff --git a/tools/phonon/phonon.h b/tools/phonon/phonon.h index 69a1fe5d50..46ce17f268 100644 --- a/tools/phonon/phonon.h +++ b/tools/phonon/phonon.h @@ -1,22 +1,16 @@ #ifndef PHONON_H #define PHONON_H -#include "stdio.h" -#include "stdlib.h" -#include -#include "dynmat.h" -#include "memory.h" - -using namespace std; - class Phonon{ public: - Phonon(DynMat *); + Phonon(class DynMat *); ~Phonon(); - DynMat *dynmat; + class DynMat *dynmat; private: + class UserInput *input; + int nq, ndim, sysdim; double **qpts, *wt; double **eigs; @@ -25,7 +19,7 @@ private: double *dos, fmin, fmax, df, rdf; double ***ldos; - Memory *memory; + class Memory *memory; void QMesh(); void ComputeAll(); diff --git a/tools/phonon/phonopy.cpp b/tools/phonon/phonopy.cpp index cfe32ab61a..2cee319aa7 100644 --- a/tools/phonon/phonopy.cpp +++ b/tools/phonon/phonopy.cpp @@ -1,9 +1,20 @@ + #ifdef FFTW3 -#include + #include "phonopy.h" -#include "math.h" -#include "kpath.h" -#include "fftw3.h" + +#include "global.h" +#include "dynmat.h" +#include "input.h" +#include "memory.h" + +#include + +#include +#include +#include +#include +#include /* ---------------------------------------------------------------------------- * Class Phonopy is designed to interface with phonopy. @@ -14,13 +25,16 @@ Phonopy::Phonopy(DynMat *dynmat) memory = new Memory(); sysdim = dm->sysdim; fftdim = dm->fftdim; + input = dm->input; fftdim2 = fftdim * fftdim; nucell = dm->nucell; nx = ny = nz = 5; write(1); char str[MAXLINE]; - if (count_words(fgets(str,MAXLINE,stdin)) >= 3){ + if (input == NULL) input = new UserInput(0); + input->read_stdin(str); + if (count_words(str) >= 3){ nx = atoi(strtok(str," \t\n\r\f")); ny = atoi(strtok(NULL," \t\n\r\f")); nz = atoi(strtok(NULL," \t\n\r\f")); @@ -36,7 +50,7 @@ Phonopy::Phonopy(DynMat *dynmat) memory->create(mass, nucell, "Phonopy:mass"); for (int i = 0; i < nucell; ++i){ - double m = 1./dm->M_inv_sqrt[i]; + double m = 1.0/dm->M_inv_sqrt[i]; mass[i] = m * m; } @@ -68,7 +82,7 @@ return; void Phonopy::write(int flag) { if (flag == 1){ // basic information - for (int ii = 0; ii < 80; ++ii) printf("="); printf("\n"); + puts("================================================================================"); printf("Now to prepare the input files for phonopy.\n"); printf("The dimension of your present supercell is : %d x %d x %d.\n", dm->nx, dm->ny, dm->nz); printf("The size of the force constant matrix will be: %d x %d.\n", dm->npt*3, dm->npt*3); @@ -84,19 +98,18 @@ void Phonopy::write(int flag) } else if (flag == 4){ printf("Done!\nThe force constants information is extracted and written to FORCE_CONSTANTS,\n"); printf("the primitive cell is written to POSCAR.primitive, and the input file for\n"); - printf("phonopy band evaluation is written to band.conf.\n"); - printf("One should be able to obtain the phonon band structure after correcting\n"); - printf("the element names in POSCAR.primitive and band.conf by running\n"); - printf("`phonopy --readfc -c POSCAR.primitive -p band.conf`.\n"); - for (int ii = 0; ii < 80; ++ii) printf("-"); - printf("\n*** Remember to change the element names. ***\n"); -#ifdef UseSPG - for (int ii = 0; ii < 80; ++ii) printf("-"); -#endif + printf("phonopy band evaluation is written to band.conf.\n\n"); + printf("One should be able to obtain the phonon band structure after\n"); + printf(" 1) Correcting the `element names` in POSCAR.primitive and band.conf;\n"); + printf(" 2) Running `phonopy --readfc -c POSCAR.primitive -p band.conf`.\n\n"); + printf("Or the phonon density of states after\n"); + printf(" 1) Correcting the `element names` in POSCAR.primitive and mesh.conf;\n"); + printf(" 2) Running `phonopy --readfc -c POSCAR.primitive -p mesh.conf`.\n"); + puts("--------------------------------------------------------------------------------"); + printf("*** Remember to modify the `element names`. ***\n"); } else if (flag == 5){ - for (int ii = 0; ii < 80; ++ii) printf("="); printf("\n"); - + puts("================================================================================"); } return; } @@ -162,7 +175,9 @@ void Phonopy::phonopy() memory->destroy(out); // in POSCAR, atoms are sorted/aggregated by type, while for LAMMPS there is no such requirment - int type_id[nucell], num_type[nucell], ntype = 0; + int *type_id = new int[nucell]; + int *num_type = new int[nucell]; + int ntype = 0; for (int i = 0; i < nucell; ++i) num_type[i] = 0; for (int i = 0; i < nucell; ++i){ int ip = ntype; @@ -221,14 +236,22 @@ void Phonopy::phonopy() // write the primitive cell in POSCAR format fp = fopen("POSCAR.primitive", "w"); fprintf(fp, "Fix-phonon unit cell"); - for (int ip = 0; ip < ntype; ++ip) fprintf(fp, ", Elem-%d: %lg", type_id[ip], mass[ip]); + for (int ip = 0; ip < ntype; ++ip){ + for (int i = 0; i < nucell; ++i){ + if (dm->attyp[i] == type_id[ip]){ + fprintf(fp, ", Elem-%d: %lg", type_id[ip], mass[i]); + break; + } + } + } fprintf(fp, "\n1.\n"); int ndim = 0; for (int idim = 0; idim < 3; ++idim){ for (int jdim = 0; jdim < 3; ++jdim) fprintf(fp, "%lg ", dm->basevec[ndim++]); fprintf(fp, "\n"); } - for (int ip = 0; ip < ntype; ++ip) fprintf(fp, "Elem-%d ", type_id[ip]); fprintf(fp, "\n"); + for (int ip = 0; ip < ntype; ++ip) fprintf(fp, "Elem-%d ", type_id[ip]); + fprintf(fp, "\n"); for (int ip = 0; ip < ntype; ++ip) fprintf(fp, "%d ", num_type[ip]); fprintf(fp, "\nDirect\n"); for (int ip = 0; ip < ntype; ++ip){ @@ -240,57 +263,48 @@ void Phonopy::phonopy() } fclose(fp); -#ifdef UseSPG - // Get high symmetry k-path - QNodes *q = new QNodes(); - kPath *kp = new kPath(dm, q); - kp->kpath(); -#endif - + // mesh.conf + fp = fopen("mesh.conf", "w"); + fprintf(fp, "# From Fix-phonon"); + for (int ip = 0; ip < ntype; ++ip){ + for (int i = 0; i < nucell; ++i){ + if (dm->attyp[i] == type_id[ip]){ + fprintf(fp, ", Elem-%d: %lg", type_id[ip], mass[i]); + break; + } + } + } + fprintf(fp, "\n\nATOM_NAME = "); + for (int ip = 0; ip < ntype; ++ip) fprintf(fp, "Elem-%d ", type_id[ip]); + fprintf(fp, "\nDIM = %d %d %d\n", nx, ny, nz); + fprintf(fp, "MP = 31 31 31\nFORCE_CONSTANTS = READ\n"); + fprintf(fp, "#FC_SYMMETRY = .TRUE.\n#SYMMETRY_TOLERANCE = 0.01\n"); + fclose(fp); + + // band.conf fp = fopen("band.conf", "w"); fprintf(fp, "# From Fix-phonon"); - for (int ip = 0; ip < ntype; ++ip) fprintf(fp, ", Elem-%d: %lg", type_id[ip], mass[ip]); + for (int ip = 0; ip < ntype; ++ip){ + for (int i = 0; i < nucell; ++i){ + if (dm->attyp[i] == type_id[ip]){ + fprintf(fp, ", Elem-%d: %lg", type_id[ip], mass[i]); + break; + } + } + } fprintf(fp, "\n\nATOM_NAME = "); for (int ip = 0; ip < ntype; ++ip) fprintf(fp, "Elem-%d ", type_id[ip]); - fprintf(fp, "\nDIM = %d %d %d\nBAND = ", nx, ny, nz); -#ifdef UseSPG - int nsect = q->qs.size(); - for (int i = 0; i < nsect; ++i){ - fprintf(fp, " %lg %lg %lg", q->qs[i][0], q->qs[i][1], q->qs[i][2]); - if (i+1 < nsect){ - double dq = 0.; - for (int j = 0; j < 3; ++j) dq += (q->qe[i][j] - q->qs[i+1][j]) * (q->qe[i][j] - q->qs[i+1][j]); - if (dq > ZERO) { - fprintf(fp, " %lg %lg %lg,", q->qe[i][0], q->qe[i][1], q->qe[i][2]); - } - } else if (i+1 == nsect){ - fprintf(fp, " %lg %lg %lg\n", q->qe[i][0], q->qe[i][1], q->qe[i][2]); - } - } -#endif - fprintf(fp, "\nBAND_POINTS = 21\nBAND_LABELS ="); -#ifdef UseSPG - for (int i = 0; i < q->ndstr.size(); ++i){ - std::size_t found = q->ndstr[i].find("{/Symbol G}"); - if (found != std::string::npos) q->ndstr[i].replace(found, found+11, "$\\Gamma$"); - found = q->ndstr[i].find("/"); - if (found != std::string::npos) q->ndstr[i].replace(found, found, " "); - fprintf(fp, " %s", q->ndstr[i].c_str()); - } -#endif - fprintf(fp, "\nFORCE_CONSTANTS = READ\nBAND_CONNECTION = .TRUE.\n"); + fprintf(fp, "\nDIM = %d %d %d\nBAND = AUTO\n", nx, ny, nz); + fprintf(fp, "BAND_POINTS = 21\nFORCE_CONSTANTS = READ\nBAND_CONNECTION = .TRUE.\n"); + fprintf(fp, "#FC_SYMMETRY = .TRUE.\n#SYMMETRY_TOLERANCE = 0.01\n"); // output info write(4); -#ifdef UseSPG - kp->show_path(); - delete kp; - delete q; -#endif write(5); - -return; + delete[] type_id; + delete[] num_type; + return; } /*------------------------------------------------------------------------------ @@ -304,7 +318,7 @@ int Phonopy::count_words(const char *line) strcpy(copy,line); char *ptr; - if (ptr = strchr(copy,'#')) *ptr = '\0'; + if ((ptr = strchr(copy,'#'))) *ptr = '\0'; if (strtok(copy," \t\n\r\f") == NULL) { memory->destroy(copy); @@ -314,7 +328,7 @@ int Phonopy::count_words(const char *line) while (strtok(NULL," \t\n\r\f")) n++; memory->destroy(copy); -return n; + return n; } /*----------------------------------------------------------------------------*/ #endif diff --git a/tools/phonon/phonopy.h b/tools/phonon/phonopy.h index 2f3006e791..e1200b8242 100644 --- a/tools/phonon/phonopy.h +++ b/tools/phonon/phonopy.h @@ -4,22 +4,16 @@ #ifndef PHONOPY_H #define PHONOPY_H -#include "stdio.h" -#include "stdlib.h" -#include "string.h" -#include "memory.h" -#include "qnodes.h" -#include "dynmat.h" -#include "global.h" +#include "zheevd.h" class Phonopy { public: - Phonopy(DynMat *); + Phonopy(class DynMat *); ~Phonopy(); private: - Memory *memory; - char str[MAXLINE]; + class UserInput *input; + class Memory *memory; int npt, fftdim2; // local variables int nx, ny, nz, nucell; // local variables int sysdim, fftdim; // local variables @@ -27,7 +21,7 @@ private: doublecomplex **FC_all; - DynMat *dm; + class DynMat *dm; void write(int); void get_my_FC(); void phonopy(); diff --git a/tools/phonon/timer.cpp b/tools/phonon/timer.cpp index 953257340d..b94bed40b1 100644 --- a/tools/phonon/timer.cpp +++ b/tools/phonon/timer.cpp @@ -1,4 +1,7 @@ #include "timer.h" + +#include + /* ----------------------------------------------------------------------------- * Initialization of time * -------------------------------------------------------------------------- */ diff --git a/tools/phonon/timer.h b/tools/phonon/timer.h index cd04dea56d..993a33f9f3 100644 --- a/tools/phonon/timer.h +++ b/tools/phonon/timer.h @@ -1,9 +1,7 @@ #ifndef TIMER_H #define TIMER_H -#include "stdio.h" -#include "stdlib.h" -#include "time.h" +#include class Timer { public: diff --git a/tools/phonon/tricubic/CMakeLists.txt b/tools/phonon/tricubic/CMakeLists.txt new file mode 100644 index 0000000000..190c6ceb80 --- /dev/null +++ b/tools/phonon/tricubic/CMakeLists.txt @@ -0,0 +1,18 @@ + +# Support Linux from Ubuntu 20.04LTS onward, CentOS 7.x (with EPEL), +# macOS, MSVC 2019 (=Version 16) +cmake_minimum_required(VERSION 3.10) + +# set up project +project(tricubic VERSION 1.1 DESCRIPTION "Tricubic library" LANGUAGES CXX) +set(CMAKE_POSITION_INDEPENDENT_CODE ON) + +# hacks for MSVC to prevent lots of pointless warnings about "unsafe" functions +if(MSVC) + add_compile_options(/wd4244) + add_compile_options(/wd4267) + add_compile_definitions(_CRT_SECURE_NO_WARNINGS) +endif() + +add_library(tricubic STATIC tricubic.cpp) +target_include_directories(tricubic PUBLIC ${CMAKE_CURRENT_SOURCE_DIR}) diff --git a/tools/phonon/tricubic/LICENSE b/tools/phonon/tricubic/LICENSE new file mode 100644 index 0000000000..d60c31a97a --- /dev/null +++ b/tools/phonon/tricubic/LICENSE @@ -0,0 +1,340 @@ + GNU GENERAL PUBLIC LICENSE + Version 2, June 1991 + + Copyright (C) 1989, 1991 Free Software Foundation, Inc. + 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + + Preamble + + The licenses for most software are designed to take away your +freedom to share and change it. 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Of course, the commands you use may +be called something other than `show w' and `show c'; they could even be +mouse-clicks or menu items--whatever suits your program. + +You should also get your employer (if you work as a programmer) or your +school, if any, to sign a "copyright disclaimer" for the program, if +necessary. Here is a sample; alter the names: + + Yoyodyne, Inc., hereby disclaims all copyright interest in the program + `Gnomovision' (which makes passes at compilers) written by James Hacker. + + , 1 April 1989 + Ty Coon, President of Vice + +This General Public License does not permit incorporating your program into +proprietary programs. If your program is a subroutine library, you may +consider it more useful to permit linking proprietary applications with the +library. If this is what you want to do, use the GNU Library General +Public License instead of this License. diff --git a/tools/phonon/tricubic/README.md b/tools/phonon/tricubic/README.md new file mode 100644 index 0000000000..0e8058339e --- /dev/null +++ b/tools/phonon/tricubic/README.md @@ -0,0 +1,28 @@ +# libtricubic + +This folder contains a slightly refactored version of version 1.0 of +the _libtricubic_ library, developed by François Lekien in 2004. + +The following paper explaining the method was published in 2005: + +> Lekien, F., & Marsden, J. (2005). _Tricubic interpolation in three +> dimensions._ International Journal for Numerical Methods in Engineering, +> 63(3), 455–471. doi:10.1002/nme.1296 + +Some additional notes and the full matrix can be found in the technical notes: + +> Lekien, F., Coulliette, C., & Marsden, J. (2004). _Tricubic Engine - Technical +> Notes and Full Matrix. + +The main article refers to the author's website +(http://gyre.cds.caltech.edu/pub/software/tricubic/) to download the code and +documentation. Unfortunately, this website no longer exists. Even the +archive.org snapshot is useless; [A single snapshot from December 3rd 2009 is +available](https://web.archive.org/web/20091203115835/http://gyre.cds.caltech.edu/pub/software/tricubic) +which seems like an FTP listing. No files are accessible. + +The source code was obtained from https://github.com/nbigaouette/libtricubic/ +Only the sources for the library were retained. No functional changes were +made, but some common programming conventions were applied, source files +merged, and build support for CMake added. + diff --git a/tools/phonon/tricubic/tricubic.cpp b/tools/phonon/tricubic/tricubic.cpp new file mode 100644 index 0000000000..974ed6aa52 --- /dev/null +++ b/tools/phonon/tricubic/tricubic.cpp @@ -0,0 +1,185 @@ + +#include "tricubic.h" + +#include + +static const int A[64][64] = { + { 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {-3, 3, 0, 0, 0, 0, 0, 0,-2,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 2,-2, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {-3, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2, 0,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0,-3, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2, 0,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 9,-9,-9, 9, 0, 0, 0, 0, 6, 3,-6,-3, 0, 0, 0, 0, 6,-6, 3,-3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 2, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {-6, 6, 6,-6, 0, 0, 0, 0,-3,-3, 3, 3, 0, 0, 0, 0,-4, 4,-2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2,-2,-1,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 2, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 2, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {-6, 6, 6,-6, 0, 0, 0, 0,-4,-2, 4, 2, 0, 0, 0, 0,-3, 3,-3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2,-1,-2,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 4,-4,-4, 4, 0, 0, 0, 0, 2, 2,-2,-2, 0, 0, 0, 0, 2,-2, 2,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 3, 0, 0, 0, 0, 0, 0,-2,-1, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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6,12,-12,-12,12, 6,-6,-6, 6, 6, 6, 3, 3,-6,-6,-3,-3, 6, 6,-6,-6, 3, 3,-3,-3, 8,-8, 4,-4, 4,-4, 2,-2, 4, 4, 2, 2, 2, 2, 1, 1}, + {-6, 0, 6, 0, 6, 0,-6, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 0,-3, 0, 3, 0, 3, 0,-4, 0, 4, 0,-2, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2, 0,-2, 0,-1, 0,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0,-6, 0, 6, 0, 6, 0,-6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 0,-3, 0, 3, 0, 3, 0,-4, 0, 4, 0,-2, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2, 0,-2, 0,-1, 0,-1, 0}, + {18,-18,-18,18,-18,18,18,-18,12, 6,-12,-6,-12,-6,12, 6, 9,-9, 9,-9,-9, 9,-9, 9,12,-12,-12,12, 6,-6,-6, 6, 6, 3, 6, 3,-6,-3,-6,-3, 8, 4,-8,-4, 4, 2,-4,-2, 6,-6, 6,-6, 3,-3, 3,-3, 4, 2, 4, 2, 2, 1, 2, 1}, + {-12,12,12,-12,12,-12,-12,12,-6,-6, 6, 6, 6, 6,-6,-6,-6, 6,-6, 6, 6,-6, 6,-6,-8, 8, 8,-8,-4, 4, 4,-4,-3,-3,-3,-3, 3, 3, 3, 3,-4,-4, 4, 4,-2,-2, 2, 2,-4, 4,-4, 4,-2, 2,-2, 2,-2,-2,-2,-2,-1,-1,-1,-1}, + { 2, 0, 0, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {-6, 6, 0, 0, 6,-6, 0, 0,-4,-2, 0, 0, 4, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 3, 0, 0,-3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2,-1, 0, 0,-2,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 4,-4, 0, 0,-4, 4, 0, 0, 2, 2, 0, 0,-2,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2,-2, 0, 0, 2,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-6, 6, 0, 0, 6,-6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-4,-2, 0, 0, 4, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-3, 3, 0, 0,-3, 3, 0, 0,-2,-1, 0, 0,-2,-1, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4,-4, 0, 0,-4, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 2, 0, 0,-2,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2,-2, 0, 0, 2,-2, 0, 0, 1, 1, 0, 0, 1, 1, 0, 0}, + {-6, 0, 6, 0, 6, 0,-6, 0, 0, 0, 0, 0, 0, 0, 0, 0,-4, 0,-2, 0, 4, 0, 2, 0,-3, 0, 3, 0,-3, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2, 0,-1, 0,-2, 0,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0,-6, 0, 6, 0, 6, 0,-6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,-4, 0,-2, 0, 4, 0, 2, 0,-3, 0, 3, 0,-3, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0,-2, 0,-1, 0,-2, 0,-1, 0}, + {18,-18,-18,18,-18,18,18,-18,12, 6,-12,-6,-12,-6,12, 6,12,-12, 6,-6,-12,12,-6, 6, 9,-9,-9, 9, 9,-9,-9, 9, 8, 4, 4, 2,-8,-4,-4,-2, 6, 3,-6,-3, 6, 3,-6,-3, 6,-6, 3,-3, 6,-6, 3,-3, 4, 2, 2, 1, 4, 2, 2, 1}, + {-12,12,12,-12,12,-12,-12,12,-6,-6, 6, 6, 6, 6,-6,-6,-8, 8,-4, 4, 8,-8, 4,-4,-6, 6, 6,-6,-6, 6, 6,-6,-4,-4,-2,-2, 4, 4, 2, 2,-3,-3, 3, 3,-3,-3, 3, 3,-4, 4,-2, 2,-4, 4,-2, 2,-2,-2,-1,-1,-2,-2,-1,-1}, + { 4, 0,-4, 0,-4, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 2, 0,-2, 0,-2, 0, 2, 0,-2, 0, 2, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + { 0, 0, 0, 0, 0, 0, 0, 0, 4, 0,-4, 0,-4, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 2, 0,-2, 0,-2, 0, 2, 0,-2, 0, 2, 0,-2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 1, 0, 1, 0}, + {-12,12,12,-12,12,-12,-12,12,-8,-4, 8, 4, 8, 4,-8,-4,-6, 6,-6, 6, 6,-6, 6,-6,-6, 6, 6,-6,-6, 6, 6,-6,-4,-2,-4,-2, 4, 2, 4, 2,-4,-2, 4, 2,-4,-2, 4, 2,-3, 3,-3, 3,-3, 3,-3, 3,-2,-1,-2,-1,-2,-1,-2,-1}, + { 8,-8,-8, 8,-8, 8, 8,-8, 4, 4,-4,-4,-4,-4, 4, 4, 4,-4, 4,-4,-4, 4,-4, 4, 4,-4,-4, 4, 4,-4,-4, 4, 2, 2, 2, 2,-2,-2,-2,-2, 2, 2,-2,-2, 2, 2,-2,-2, 2,-2, 2,-2, 2,-2, 2,-2, 1, 1, 1, 1, 1, 1, 1, 1} +}; + +static const char tricubic_version_stored[] = "1.1"; + +static int ijk2n(int i, int j, int k) { + return(i+4*j+16*k); +} + +static void point2xyz(int p, int *x, int *y, int *z) { + switch (p) { + case 0: *x=0; *y=0; *z=0; break; + case 1: *x=1; *y=0; *z=0; break; + case 2: *x=0; *y=1; *z=0; break; + case 3: *x=1; *y=1; *z=0; break; + case 4: *x=0; *y=0; *z=1; break; + case 5: *x=1; *y=0; *z=1; break; + case 6: *x=0; *y=1; *z=1; break; + case 7: *x=1; *y=1; *z=1; break; + default:*x=0; *y=0; *z=0; + } +} + +const char *tricubic_version(void) { + return(tricubic_version_stored); +} + +void tricubic_pointID2xyz(int id, int *x, int *y, int *z) { + point2xyz(id,x,y,z); +} + +void tricubic_pointID2xyz(int id, double *x, double *y, double *z) { + int x2,y2,z2; + point2xyz(id,&x2,&y2,&z2); + *x=(double)(x2); + *y=(double)(y2); + *z=(double)(z2); +} + +void tricubic_get_coeff_stacked(double a[64], double x[64]) { + int i,j; + for (i=0;i<64;i++) { + a[i]=(double)(0.0); + for (j=0;j<64;j++) { + a[i]+=A[i][j]*x[j]; + } + } +} + +void tricubic_get_coeff(double a[64], double f[8], double dfdx[8], double dfdy[8], double dfdz[8], double d2fdxdy[8], double d2fdxdz[8], double d2fdydz[8], double d3fdxdydz[8]) { + int i; + double x[64]; + for (i=0;i<8;i++) { + x[0+i]=f[i]; + x[8+i]=dfdx[i]; + x[16+i]=dfdy[i]; + x[24+i]=dfdz[i]; + x[32+i]=d2fdxdy[i]; + x[40+i]=d2fdxdz[i]; + x[48+i]=d2fdydz[i]; + x[56+i]=d3fdxdydz[i]; + } + tricubic_get_coeff_stacked(a,x); +} + +double tricubic_eval(double a[64], double x, double y, double z) { + int i,j,k; + double ret=(double)(0.0); + /* TRICUBIC EVAL + This is the short version of tricubic_eval. It is used to compute + the value of the function at a given point (x,y,z). To compute + partial derivatives of f, use the full version with the extra args. + */ + for (i=0;i<4;i++) { + for (j=0;j<4;j++) { + for (k=0;k<4;k++) { + ret+=a[ijk2n(i,j,k)]*pow(x,i)*pow(y,j)*pow(z,k); + } + } + } + return(ret); +} + +double tricubic_eval(double a[64], double x, double y, double z, int derx, int dery, int derz) { + int i,j,k; + double ret=(double)(0.0); + double cont; + int w; + /* TRICUBIC_EVAL + The full version takes 3 extra integers args that allows to evaluate + any partial derivative of f at the point + derx=dery=derz=0 => f + derx=2 dery=derz=0 => d2f/dx2 + derx=dery=derz=1 =? d3f/dxdydz + NOTICE that (derx>3)||(dery>3)||(derz>3) => returns 0.0 + this computes \frac{\partial ^{derx+dery+derz} d}{\partial x ^{derx} \partial y ^{dery} \partial z ^{derz}} + */ + for (i=derx;i<4;i++) { + for (j=dery;j<4;j++) { + for (k=derz;k<4;k++) { + cont=a[ijk2n(i,j,k)]*pow(x,i-derx)*pow(y,j-dery)*pow(z,k-derz); + for (w=0;w /usr/lib64/pkgconfig/readline.pc <$CUSTOM_PROMPT_ENV < -log none -echo none -in in.empty) set_tests_properties(RunLammps PROPERTIES ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1;HWLOC_HIDE_ERRORS=2" - PASS_REGULAR_EXPRESSION "LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]( - Update [0-9]+)?\\)") + PASS_REGULAR_EXPRESSION "LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]( - Update [0-9]+)?( - Development)?( - Maintenance)?\\)") # check if the compiled executable will print the help message add_test(NAME HelpMessage diff --git a/unittest/c-library/CMakeLists.txt b/unittest/c-library/CMakeLists.txt index 7543e21948..21b00b5c03 100644 --- a/unittest/c-library/CMakeLists.txt +++ b/unittest/c-library/CMakeLists.txt @@ -80,7 +80,7 @@ if(BUILD_MPI) COMMAND $ 1 ${LAMMPS_DIR}/examples/COUPLE/plugin/in.lj $) set_tests_properties(RunCoupleSimplePlugin PROPERTIES ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1;HWLOC_HIDE_ERRORS=2" - PASS_REGULAR_EXPRESSION "LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]( - Update [0-9]+)?\\)") + PASS_REGULAR_EXPRESSION "LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]( - Update [0-9]+)?( - Development)?( - Maintenance)?\\)") endif() add_subdirectory(${LAMMPS_DIR}/examples/COUPLE/simple ${CMAKE_BINARY_DIR}/build-simple) add_test(NAME RunCoupleSimpleC @@ -93,10 +93,10 @@ if(BUILD_MPI) COMMAND $ 1 ${LAMMPS_DIR}/examples/COUPLE/simple/in.lj) set_tests_properties(RunCoupleSimpleF90 PROPERTIES ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1;HWLOC_HIDE_ERRORS=2" - PASS_REGULAR_EXPRESSION "LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]( - Update [0-9]+)?\\)") + PASS_REGULAR_EXPRESSION "LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]( - Update [0-9]+)?( - Development)?( - Maintenance)?\\)") endif() set_tests_properties(RunCoupleSimpleC RunCoupleSimpleCC PROPERTIES ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1;HWLOC_HIDE_ERRORS=2" - PASS_REGULAR_EXPRESSION "LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]( - Update [0-9]+)?\\)") + PASS_REGULAR_EXPRESSION "LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]( - Update [0-9]+)?( - Development)?( - Maintenance)?\\)") endif() diff --git a/unittest/commands/test_compute_chunk.cpp b/unittest/commands/test_compute_chunk.cpp index 0a48087e81..3b306ab04b 100644 --- a/unittest/commands/test_compute_chunk.cpp +++ b/unittest/commands/test_compute_chunk.cpp @@ -315,6 +315,29 @@ TEST_F(ComputeChunkTest, ChunkComputes) EXPECT_NEAR(ctmp[5], -0.09219489, EPSILON); } +TEST_F(ComputeChunkTest, ChunkTIP4PComputes) +{ + if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP(); + if (!info->has_style("compute", "dipole/tip4p/chunk")) GTEST_SKIP(); + + BEGIN_HIDE_OUTPUT(); + command("pair_style tip4p/cut 5 2 5 1 0.15 10.0"); + command("pair_coeff * *"); + command("bond_coeff * 0.9572"); + command("angle_coeff * 104.52"); + command("compute dip all dipole/tip4p/chunk mols geometry"); + command("fix hist1 all ave/time 1 1 1 c_dip[*] mode vector"); + command("run 0 post no"); + END_HIDE_OUTPUT(); + auto cdip = get_array("dip"); + EXPECT_NEAR(cdip[0][3], 0.35912150, EPSILON); + EXPECT_NEAR(cdip[1][3], 0.68453713, EPSILON); + EXPECT_NEAR(cdip[2][3], 0.50272643, EPSILON); + EXPECT_NEAR(cdip[3][3], 0.37828094, EPSILON); + EXPECT_NEAR(cdip[4][3], 0.37018279, EPSILON); + EXPECT_NEAR(cdip[5][3], 0.36532949, EPSILON); +} + TEST_F(ComputeChunkTest, ChunkSpreadGlobal) { if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP(); diff --git a/unittest/commands/test_compute_global.cpp b/unittest/commands/test_compute_global.cpp index d7573d8d16..6c365c8c2b 100644 --- a/unittest/commands/test_compute_global.cpp +++ b/unittest/commands/test_compute_global.cpp @@ -294,6 +294,98 @@ TEST_F(ComputeGlobalTest, Reduction) EXPECT_DOUBLE_EQ(rep[2], 26); EXPECT_DOUBLE_EQ(rep[3], max[0]); } + +TEST_F(ComputeGlobalTest, Counts) +{ + if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP(); + + BEGIN_HIDE_OUTPUT(); + command("pair_style zero 10.0"); + command("pair_coeff * *"); + + command("variable t1 atom type==1"); + command("variable t2 atom type==2"); + command("variable t3 atom type==3"); + command("variable t4 atom type==4"); + command("variable t5 atom type==5"); + command("compute tsum all reduce sum v_t1 v_t2 v_t3 v_t4 v_t5"); + command("compute tcnt all count/type atom"); + command("compute bcnt all count/type bond"); + command("compute acnt all count/type angle"); + command("compute dcnt all count/type dihedral"); + command("compute icnt all count/type improper"); + command("thermo_style custom c_tsum[*] c_tcnt[*] c_bcnt[*] c_acnt[*] c_dcnt[*] c_icnt[*]"); + command("run 0 post no"); + END_HIDE_OUTPUT(); + + auto tsum = get_vector("tsum"); + auto tcnt = get_vector("tcnt"); + auto bcnt = get_vector("bcnt"); + auto bbrk = get_scalar("bcnt"); + auto acnt = get_vector("acnt"); + auto dcnt = get_vector("dcnt"); + auto icnt = get_vector("icnt"); + + EXPECT_DOUBLE_EQ(tsum[0], tcnt[0]); + EXPECT_DOUBLE_EQ(tsum[1], tcnt[1]); + EXPECT_DOUBLE_EQ(tsum[2], tcnt[2]); + EXPECT_DOUBLE_EQ(tsum[3], tcnt[3]); + EXPECT_DOUBLE_EQ(tsum[4], tcnt[4]); + + EXPECT_DOUBLE_EQ(bbrk, 0.0); + + EXPECT_DOUBLE_EQ(bcnt[0], 3.0); + EXPECT_DOUBLE_EQ(bcnt[1], 6.0); + EXPECT_DOUBLE_EQ(bcnt[2], 3.0); + EXPECT_DOUBLE_EQ(bcnt[3], 2.0); + EXPECT_DOUBLE_EQ(bcnt[4], 10.0); + + EXPECT_DOUBLE_EQ(acnt[0], 6.0); + EXPECT_DOUBLE_EQ(acnt[1], 10.0); + EXPECT_DOUBLE_EQ(acnt[2], 5.0); + EXPECT_DOUBLE_EQ(acnt[3], 9.0); + + EXPECT_DOUBLE_EQ(dcnt[0], 3.0); + EXPECT_DOUBLE_EQ(dcnt[1], 8.0); + EXPECT_DOUBLE_EQ(dcnt[2], 3.0); + EXPECT_DOUBLE_EQ(dcnt[3], 4.0); + EXPECT_DOUBLE_EQ(dcnt[4], 13.0); + + EXPECT_DOUBLE_EQ(icnt[0], 1.0); + EXPECT_DOUBLE_EQ(icnt[1], 1.0); + + BEGIN_HIDE_OUTPUT(); + command("delete_bonds all bond 3 remove"); + command("run 0 post no"); + END_HIDE_OUTPUT(); + + bcnt = get_vector("bcnt"); + bbrk = get_scalar("bcnt"); + acnt = get_vector("acnt"); + dcnt = get_vector("dcnt"); + icnt = get_vector("icnt"); + + EXPECT_DOUBLE_EQ(bbrk, 0.0); + EXPECT_DOUBLE_EQ(bcnt[0], 3.0); + EXPECT_DOUBLE_EQ(bcnt[1], 6.0); + EXPECT_DOUBLE_EQ(bcnt[2], 0.0); + EXPECT_DOUBLE_EQ(bcnt[3], 2.0); + EXPECT_DOUBLE_EQ(bcnt[4], 10.0); + + EXPECT_DOUBLE_EQ(acnt[0], 6.0); + EXPECT_DOUBLE_EQ(acnt[1], 10.0); + EXPECT_DOUBLE_EQ(acnt[2], 5.0); + EXPECT_DOUBLE_EQ(acnt[3], 9.0); + + EXPECT_DOUBLE_EQ(dcnt[0], 3.0); + EXPECT_DOUBLE_EQ(dcnt[1], 8.0); + EXPECT_DOUBLE_EQ(dcnt[2], 3.0); + EXPECT_DOUBLE_EQ(dcnt[3], 4.0); + EXPECT_DOUBLE_EQ(dcnt[4], 13.0); + + EXPECT_DOUBLE_EQ(icnt[0], 1.0); + EXPECT_DOUBLE_EQ(icnt[1], 1.0); +} } // namespace LAMMPS_NS int main(int argc, char **argv) diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp index 25d687ed7b..57820a4548 100644 --- a/unittest/commands/test_groups.cpp +++ b/unittest/commands/test_groups.cpp @@ -249,7 +249,7 @@ TEST_F(GroupTest, Molecular) ASSERT_DOUBLE_EQ(group->mass(group->find("half")), 40); ASSERT_DOUBLE_EQ(group->mass(group->find("half"), domain->get_region_by_id("top")), 10); ASSERT_NEAR(group->charge(group->find("top")), 0, 1.0e-14); - ASSERT_NEAR(group->charge(group->find("right"), domain->get_region_by_id("top")), 0, 1.0e-14); + ASSERT_NEAR(group->charge(group->find("three"), domain->get_region_by_id("top")), 0, 1.0e-14); TEST_FAILURE(".*ERROR: Unknown group include keyword xxx.*", command("group three include xxx");); diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp index 988b0db69a..2e6e758c76 100644 --- a/unittest/commands/test_kim_commands.cpp +++ b/unittest/commands/test_kim_commands.cpp @@ -92,14 +92,14 @@ TEST_F(KimCommandsTest, kim_interactions) { if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP(); - TEST_FAILURE(".*ERROR: Illegal 'kim interactions' command.*", command("kim interactions");); + TEST_FAILURE(".*ERROR: Illegal kim interactions command: missing argument.*", + command("kim interactions");); BEGIN_HIDE_OUTPUT(); command("kim init LennardJones_Ar real"); END_HIDE_OUTPUT(); - TEST_FAILURE(".*ERROR: Must use 'kim interactions' command " - "after simulation box is defined.*", + TEST_FAILURE(".*ERROR: Use of 'kim interactions' before simulation box is defined.*", command("kim interactions Ar");); BEGIN_HIDE_OUTPUT(); @@ -410,11 +410,11 @@ TEST_F(KimCommandsTest, kim_property) "3 >= 3.6 support.*", command("kim property");); } else { - TEST_FAILURE(".*ERROR: Invalid 'kim property' command.*", command("kim property");); - TEST_FAILURE(".*ERROR: Invalid 'kim property' command.*", command("kim property create");); - TEST_FAILURE(".*ERROR: Incorrect arguments in 'kim property' command." - "\n'kim property create/destroy/modify/remove/dump' " - "is mandatory.*", + TEST_FAILURE(".*ERROR: Illegal kim property command: missing argument.*", + command("kim property");); + TEST_FAILURE(".*ERROR: Illegal kim property command: missing argument.*", + command("kim property create");); + TEST_FAILURE(".*ERROR: Incorrect first argument unknown to 'kim property' command.*", command("kim property unknown 1 atomic-mass");); } #if defined(KIM_EXTRA_UNITTESTS) diff --git a/unittest/commands/test_set_property.cpp b/unittest/commands/test_set_property.cpp index dbe9f619b5..62af47f2ed 100644 --- a/unittest/commands/test_set_property.cpp +++ b/unittest/commands/test_set_property.cpp @@ -206,6 +206,16 @@ TEST_F(SetTest, StylesTypes) sum += (atom->type[i] == 2) ? 1 : 0; ASSERT_EQ(sum, 4); + BEGIN_HIDE_OUTPUT(); + command("labelmap atom 1 C 2 H"); + command("set group all type C"); + command("set group all type/fraction H 0.5 453246"); + END_HIDE_OUTPUT(); + sum = 0; + for (int i = 0; i < 8; ++i) + sum += (atom->type[i] == 2) ? 1 : 0; + ASSERT_EQ(sum, 4); + BEGIN_HIDE_OUTPUT(); command("set group all type 1"); command("set group all type/ratio 2 0.5 5784536"); @@ -224,6 +234,15 @@ TEST_F(SetTest, StylesTypes) sum += (atom->type[i] == 2) ? 1 : 0; ASSERT_EQ(sum, 4); + BEGIN_HIDE_OUTPUT(); + command("set group all type C"); + command("set group all type/subset H 5 784536"); + END_HIDE_OUTPUT(); + sum = 0; + for (int i = 0; i < 8; ++i) + sum += (atom->type[i] == 2) ? 1 : 0; + ASSERT_EQ(sum, 5); + TEST_FAILURE(".*ERROR: Numeric index 9 is out of bounds .1-8.*", command("set type 9 x 0.0");); TEST_FAILURE(".*ERROR: Invalid range string: 3:10.*", command("set type 3:10 x 0.0");); TEST_FAILURE(".*ERROR: Could not find set group ID nope.*", command("set group nope x 0.0");); @@ -247,6 +266,34 @@ TEST_F(SetTest, PosVelCharge) ASSERT_EQ(atom->q[6], -1); ASSERT_EQ(atom->q[7], -1); + BEGIN_HIDE_OUTPUT(); + command("labelmap atom 1 C 2 H"); + command("set region right type H"); + END_HIDE_OUTPUT(); + + ASSERT_EQ(atom->type[0], 1); + ASSERT_EQ(atom->type[1], 2); + ASSERT_EQ(atom->type[2], 1); + ASSERT_EQ(atom->type[3], 2); + ASSERT_EQ(atom->type[4], 1); + ASSERT_EQ(atom->type[5], 2); + ASSERT_EQ(atom->type[6], 1); + ASSERT_EQ(atom->type[7], 2); + + BEGIN_HIDE_OUTPUT(); + command("set type C charge 1.25"); + command("set type H charge -1.25"); + END_HIDE_OUTPUT(); + + ASSERT_EQ(atom->q[0], 1.25); + ASSERT_EQ(atom->q[1], -1.25); + ASSERT_EQ(atom->q[2], 1.25); + ASSERT_EQ(atom->q[3], -1.25); + ASSERT_EQ(atom->q[4], 1.25); + ASSERT_EQ(atom->q[5], -1.25); + ASSERT_EQ(atom->q[6], 1.25); + ASSERT_EQ(atom->q[7], -1.25); + BEGIN_HIDE_OUTPUT(); command("variable xpos atom 0.5-x"); command("variable ypos atom y*0.5"); diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp index 8debb95b6a..3939c9b71b 100644 --- a/unittest/commands/test_variables.cpp +++ b/unittest/commands/test_variables.cpp @@ -140,16 +140,18 @@ TEST_F(VariableTest, CreateDelete) command("variable ten1 universe 1 2 3 4"); command("variable ten2 uloop 4"); command("variable ten3 uloop 4 pad"); + command("variable ten4 vector [0,1,2,3,5,7,11]"); + command("variable ten5 vector [0.5,1.25]"); command("variable dummy index 0"); command("variable file equal is_file(MYFILE)"); command("variable iswin equal is_os(^Windows)"); command("variable islin equal is_os(^Linux)"); END_HIDE_OUTPUT(); - ASSERT_EQ(variable->nvar, 20); + ASSERT_EQ(variable->nvar, 22); BEGIN_HIDE_OUTPUT(); command("variable dummy delete"); END_HIDE_OUTPUT(); - ASSERT_EQ(variable->nvar, 19); + ASSERT_EQ(variable->nvar, 21); ASSERT_THAT(variable->retrieve("three"), StrEq("three")); variable->set_string("three", "four"); ASSERT_THAT(variable->retrieve("three"), StrEq("four")); @@ -160,6 +162,8 @@ TEST_F(VariableTest, CreateDelete) ASSERT_THAT(variable->retrieve("eight"), StrEq("")); variable->internal_set(variable->find("ten"), 2.5); ASSERT_THAT(variable->retrieve("ten"), StrEq("2.5")); + EXPECT_THAT(variable->retrieve("ten4"), StrEq("[0,1,2,3,5,7,11]")); + EXPECT_THAT(variable->retrieve("ten5"), StrEq("[0.5,1.25]")); ASSERT_THAT(variable->retrieve("file"), StrEq("0")); FILE *fp = fopen("MYFILE", "w"); fputs(" ", fp); @@ -217,7 +221,7 @@ TEST_F(VariableTest, CreateDelete) TEST_FAILURE(".*ERROR: World variable count doesn't match # of partitions.*", command("variable ten10 world xxx xxx");); TEST_FAILURE(".*ERROR: All universe/uloop variables must have same # of values.*", - command("variable ten4 uloop 2");); + command("variable ten6 uloop 2");); TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*", command("variable ten11 format two \"%08x\"");); TEST_FAILURE(".*ERROR: Variable name 'ten@12' must have only letters, numbers, or undersc.*", @@ -321,6 +325,9 @@ TEST_F(VariableTest, Expressions) command("variable err1 equal v_one/v_ten7"); command("variable err2 equal v_one%v_ten7"); command("variable err3 equal v_ten7^-v_one"); + command("variable vec1 vector \"[-2, 0, 1,2 ,3, 5 , 7\n]\""); + command("variable vec2 vector v_vec1*0.5"); + command("variable vec3 equal v_vec2[3]"); variable->set("dummy index 1 2"); END_HIDE_OUTPUT(); @@ -347,6 +354,9 @@ TEST_F(VariableTest, Expressions) ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten10"), 100); ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten11"), 1); ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten12"), 3); + EXPECT_THAT(variable->retrieve("vec1"), StrEq("[-2,0,1,2,3,5,7]")); + EXPECT_THAT(variable->retrieve("vec2"), StrEq("[-1,0,0.5,1,1.5,2.5,3.5]")); + ASSERT_DOUBLE_EQ(variable->compute_equal("v_vec3"), 0.5); TEST_FAILURE(".*ERROR: Variable six: Invalid thermo keyword 'XXX' in variable formula.*", command("print \"${six}\"");); @@ -402,7 +412,7 @@ TEST_F(VariableTest, Functions) command("print \"$(extract_setting()\"");); TEST_FAILURE(".*ERROR on proc 0: Invalid immediate variable.*", command("print \"$(extract_setting()\"");); - TEST_FAILURE(".*ERROR: Invalid extract_setting.. function syntax in variable formula.*", + TEST_FAILURE(".*ERROR: Invalid extract_setting.. function in variable formula.*", command("print \"$(extract_setting(one,two))\"");); TEST_FAILURE( ".*ERROR: Unknown setting nprocs for extract_setting.. function in variable formula.*", @@ -599,9 +609,9 @@ TEST_F(VariableTest, Label2TypeAtomic) ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,O1)"), 3.0); ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,H1)"), 4.0); - TEST_FAILURE(".*ERROR: Variable t1: Invalid atom type label C1 in variable formula.*", + TEST_FAILURE(".*ERROR: Variable t1: Invalid atom type label C1 in label2type.. in variable.*", command("print \"${t1}\"");); - TEST_FAILURE(".*ERROR: Invalid bond type label H1 in variable formula.*", + TEST_FAILURE(".*ERROR: Invalid bond type label H1 in label2type.. in variable.*", variable->compute_equal("label2type(bond,H1)");); } diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index 385525c90b..f44a6e61d3 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -25,6 +25,7 @@ #include "atom.h" #include "compute.h" +#include "domain.h" #include "force.h" #include "info.h" #include "input.h" @@ -1098,6 +1099,13 @@ TEST(PairStyle, single) command(pre_command); } + if (lmp->domain->box_exist) { + std::cerr << "Cannot test single() with YAML file that creates a box\n"; + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + GTEST_SKIP(); + } + command("atom_style full"); command("units ${units}"); command("boundary p p p"); diff --git a/unittest/force-styles/tests/atomic-pair-born_gauss.yaml b/unittest/force-styles/tests/atomic-pair-born_gauss.yaml new file mode 100644 index 0000000000..164f60e332 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-born_gauss.yaml @@ -0,0 +1,93 @@ +--- +lammps_version: 8 Feb 2023 +date_generated: Mon Feb 27 01:38:23 2023 +epsilon: 5e-13 +skip_tests: +prerequisites: ! | + pair born/gauss +pre_commands: ! "" +post_commands: ! "" +input_file: in.metal +pair_style: born/gauss 8.0 +pair_coeff: ! | + * * 8.2464e13 12.48 0.042644277 0.44 3.56 +extract: ! | + biga0 2 + biga1 2 + r0 2 +natoms: 32 +init_vdwl: 2834.5490463003366 +init_coul: 0 +init_stress: ! |2- + 2.9581312144076113e+04 2.9693917928342627e+04 2.1230205503621619e+04 6.8694513983136321e+03 3.2583917063807257e+02 -2.7715902566060877e+03 +init_forces: ! |2 + 1 -4.3164606296324172e+02 6.5480781953623023e+02 1.4905515235541330e+02 + 2 -4.1422810824136491e+01 -3.3605409540968361e+02 2.0560130777829761e+02 + 3 -5.2408942486977878e+02 2.3461440283635229e+03 -7.0302063313394422e+02 + 4 4.7613931652205395e+01 -6.9959566343455805e+01 -1.3243967500317169e+02 + 5 1.5390586094640901e+03 1.8515055083359414e+03 -2.3071835914740268e+02 + 6 3.1948432675661815e+02 1.0044218769531641e+01 -2.3083718481985952e+02 + 7 -8.0947670708093358e+02 9.2698607149997747e+02 -1.1192448717700886e+02 + 8 -4.8498460073698521e+02 -2.7611642103550236e+02 5.6285222238573999e+02 + 9 1.4219474461174036e+02 -1.9332494260025064e+02 -1.4311910301006813e+02 + 10 -9.5110178572119446e+02 -2.5244667799128565e+03 -9.2384322993325168e+02 + 11 -1.3801533642684780e+02 -1.9764089780567573e+02 2.0513971297769402e+02 + 12 6.8585323990316090e+02 -9.4293304382611620e+02 -5.8672178146649401e+01 + 13 -2.0524375107187669e+02 2.3160908078470268e+01 -2.5649019129806373e+02 + 14 4.0826025040887771e+02 -1.7067613023366710e+02 6.8879456973427693e+02 + 15 -1.3405608287723544e+02 1.4987513129238278e+02 -1.0040151628792879e+02 + 16 8.0441089852549169e+02 -6.9182528803484161e+02 3.3426282720490309e+02 + 17 4.2370905163194232e+02 1.0877150412710450e+03 -2.5832746848963035e+02 + 18 -2.1893433874541652e+03 -1.0573908098667598e+03 -7.5318109486196124e+02 + 19 -2.3934847154991535e+03 -1.7765120452703998e+03 2.5438249979382127e+02 + 20 9.0252425928953457e+01 7.2551244436014443e+01 -2.0002247440002751e+02 + 21 1.6939176743874168e+03 8.8256894163344305e+02 -1.2068201711166930e+01 + 22 6.7580360421816437e+01 -2.8333441627681884e+02 -1.1244935625525707e+02 + 23 1.2603162187797973e+03 1.9433859762197385e+03 -5.8878626051640629e+02 + 24 2.3967684626514820e+03 1.7018416659731513e+03 9.3430694818993686e+02 + 25 3.8880290352912141e+02 -1.6932433329162905e+02 -3.6096037189257169e+02 + 26 -9.1951162087875207e+02 -2.2838953952198067e+03 1.6596576867736371e+03 + 27 5.6523082642437305e+02 -3.2240073537292136e+02 -5.1443614585149170e+01 + 28 -1.8921223391070350e+02 5.3375926289440679e+02 6.4361140879465256e+02 + 29 1.2944567881886094e+03 1.4882289220971879e+03 -4.4958876718694356e+01 + 30 -1.4565033287756211e+02 -2.0914750202664516e+02 -8.4800143602660160e+02 + 31 -2.4306924735338455e+01 -9.6122639884001751e+02 6.0724259995178943e+02 + 32 -2.5463649353377896e+03 -1.2063459390339947e+03 -1.2324122252534723e+02 +run_vdwl: 2063.9145436334206 +run_coul: 0 +run_stress: ! |2- + 2.1683461709369843e+04 2.1433392131426102e+04 1.6921039408772242e+04 2.8809792750729903e+03 -3.7014818902634914e+01 -1.6830446625344953e+03 +run_forces: ! |2 + 1 -2.2371560164261300e+02 5.2225827313903517e+02 2.2242862155698660e+02 + 2 -3.8834863146023636e+01 -3.3124235197127319e+02 1.9505378474560490e+02 + 3 -2.7963645045955366e+02 1.2639921226062220e+03 -3.4160788989659557e+02 + 4 2.1218435919055533e+01 -4.8621168970274091e+01 -1.4047272439528939e+02 + 5 7.3610716277636448e+02 1.1031000922840046e+03 -4.8678905100200943e+01 + 6 2.6145619599412476e+02 5.5843078763940362e+01 -1.3576963446336896e+02 + 7 -5.4789229795240817e+02 6.7706426767571020e+02 -9.4626040047266088e+01 + 8 -4.2542823448233924e+02 -2.4236280774702485e+02 4.7264950914430557e+02 + 9 1.3777419210521066e+02 -2.1060772399381824e+02 -1.4635276103663179e+02 + 10 -2.7139290924876423e+02 -1.4660608897941709e+03 -6.6020553864000885e+02 + 11 -1.2529265218363855e+02 -2.2122734318109283e+02 2.1821350620086363e+02 + 12 4.5417089278282822e+02 -6.4762017603015852e+02 -4.3511560797099797e+01 + 13 -1.9506586445546449e+02 5.7825467160198656e+00 -2.2805973526026597e+02 + 14 3.4837081200134759e+02 -1.8855436582000817e+01 4.4497777942049584e+02 + 15 -1.3095174591947139e+02 1.3192988636921342e+02 -1.0474467343319671e+02 + 16 5.3268009300252629e+02 -5.0992348699920791e+02 2.5031120994103000e+02 + 17 3.4018968108248947e+02 9.0588197077486291e+02 -2.4097205303037185e+02 + 18 -1.2468707242958280e+03 -5.4756089859044755e+02 -4.3821051760982527e+02 + 19 -1.2447320752658277e+03 -7.9265718089898007e+02 1.6894409346227781e+02 + 20 9.9146245114335585e+01 8.0731111635666451e+01 -2.0389104382806079e+02 + 21 1.0796276908312552e+03 4.6240435465823140e+02 3.9861078987372188e+01 + 22 9.2476278828700572e+01 -2.7105068538663710e+02 -1.3921800831226994e+02 + 23 4.6469277779653913e+02 9.9440969600901997e+02 -6.2742644329860480e+02 + 24 1.0956544544434910e+03 7.8011473034132621e+02 5.8580171525680328e+02 + 25 3.4565440589266547e+02 -1.0212115311999258e+02 -2.8626214033933434e+02 + 26 -5.1327787115540798e+02 -1.1609068937686736e+03 9.3043758010490785e+02 + 27 4.6658479821279968e+02 -2.6159239911979989e+02 -6.8416414063607121e+01 + 28 -1.6412612588384360e+02 4.4983066049970012e+02 5.5238904835309359e+02 + 29 6.7329002379998735e+02 8.5652561891409334e+02 -1.6714867169785734e+01 + 30 -1.7036415952980252e+02 -1.8718507424406371e+02 -5.9635893781978120e+02 + 31 -6.5723608470952982e+01 -7.5703448517084928e+02 5.1377885941030968e+02 + 32 -1.5057889564917850e+03 -5.1323825481858034e+02 -3.3346898042487247e+01 +... diff --git a/unittest/force-styles/tests/atomic-pair-kim_lj.yaml b/unittest/force-styles/tests/atomic-pair-kim_lj.yaml index 5663efccbf..5475004348 100644 --- a/unittest/force-styles/tests/atomic-pair-kim_lj.yaml +++ b/unittest/force-styles/tests/atomic-pair-kim_lj.yaml @@ -14,7 +14,8 @@ input_file: in.metal pair_style: kim ex_model_Ar_P_LJ pair_coeff: ! | * * Ar Ar -extract: ! "" +extract: ! | + scale 0 natoms: 32 init_vdwl: 9544.77366960673 init_coul: 0 diff --git a/unittest/force-styles/tests/atomic-pair-lepton_sphere.yaml b/unittest/force-styles/tests/atomic-pair-lepton_sphere.yaml new file mode 100644 index 0000000000..222aa8b93c --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-lepton_sphere.yaml @@ -0,0 +1,103 @@ +--- +lammps_version: 28 Mar 2023 +date_generated: Fri Apr 7 18:04:29 2023 +epsilon: 7.5e-13 +skip_tests: single +prerequisites: ! | + pair lepton/sphere + atom sphere +pre_commands: ! | + echo screen + atom_modify map array + units lj + atom_style sphere + lattice fcc 0.8442 + region box block 0 2 0 2 0 2 + create_box 1 box + create_atoms 1 box + displace_atoms all random 0.1 0.1 0.1 623426 + set group all diameter 1.0 + set group all mass 1.0 + velocity all create 3.0 4534624 loop geom +post_commands: ! "" +input_file: in.empty +pair_style: lepton/sphere 2.5 +pair_coeff: ! | + 1 1 "4.0*eps*((sig/r)^12 - (sig/r)^6); eps=1.0; sig=2.0*sqrt(radi*radj)" +extract: ! "" +natoms: 32 +init_vdwl: -116.4420863227719 +init_coul: 0 +init_stress: ! |2- + 2.8031747808711771e+02 3.3753332096206117e+02 3.6161491443553064e+02 9.1207933030798387e+01 1.5243342905404043e+02 -9.9498392667113748e+01 +init_forces: ! |2 + 1 -1.4586568952535839e+02 -2.1931945697523841e+02 8.3668114906961520e+01 + 2 1.5110060734448857e+02 1.6194983298501666e+02 5.1680305209387662e+01 + 3 -4.1775824251599417e+01 1.2867107093830334e+00 -3.6313865233597014e+01 + 4 2.9472326459801728e+01 8.8486535373136746e+01 -4.2617580722552603e+01 + 5 5.2397837003191867e+00 2.0459375918115722e+01 -2.3426042702551602e+01 + 6 9.6723821245494825e+00 -4.1806082480411604e+01 1.2511584321172995e+01 + 7 -5.1675096093601553e+01 -4.0551926756618911e+01 -1.3294327178693125e+01 + 8 -8.2578663162446631e+01 -2.0603180343277322e+02 1.1080781077571790e+02 + 9 6.6563366218520468e+00 -1.3576270514928524e+01 -6.2990879039987675e+00 + 10 1.2562028508263905e+01 7.1383899379197455e+00 -7.4200177576218893e+00 + 11 -4.0616225569260131e+01 2.9426535484086656e+01 -1.5194870287132140e+01 + 12 -1.2185920630572669e+01 2.0903918930070077e+01 2.3935223952337644e+01 + 13 -1.0168289428829608e+02 1.2181428476742340e+02 -2.4970463716793026e+02 + 14 1.1276607360598655e+01 2.0932524903785135e+00 -8.4445936145127423e+00 + 15 2.1147814932644926e+02 7.2455411745058953e+01 1.3994698736930641e+02 + 16 2.1307381939437358e+00 -9.7110437674312227e+00 1.6772426774878706e+01 + 17 1.3917131309134248e+01 -4.3979124892489672e+01 5.9765040597753597e+01 + 18 2.0607405082480089e+01 -3.0878340639707446e+01 1.4167531514432405e+01 + 19 4.6190203936710240e+01 -1.1202702997067870e+01 -3.9476561053715457e+01 + 20 -4.0392151835430369e+01 7.6413322558301743e+01 -9.9315439072912270e+01 + 21 3.9812181220755768e+01 -8.0229922011073374e+00 4.8494181799577049e+01 + 22 3.5117168233481280e+01 -5.0880287326141520e+01 8.1590667313257583e+00 + 23 -3.3183438691899752e+01 5.8452017613468136e+01 1.3689689859305709e+01 + 24 -7.0085612135333957e+00 -1.4882951194443601e+01 -1.6978104605753824e+01 + 25 -2.6945478276353313e+01 1.4989629752987156e+01 2.2837312716809719e+00 + 26 1.5934827401819158e+00 1.0517784981514945e+01 1.1915938970456471e+01 + 27 2.8342468546108517e+00 3.3183558717337509e+00 -9.9597072230404962e+00 + 28 1.0973021677369852e+02 -1.8959241094026954e+01 1.1838770808181972e+02 + 29 -3.7698386363756633e+01 4.4468578018428069e+01 1.1140943290101236e+01 + 30 -8.2712093475021504e+01 -4.7423589066212351e+01 -1.3330169888378893e+02 + 31 -2.8868167685732935e+00 2.1403398282492390e+01 -3.1026283179188550e+01 + 32 -2.1837556456163982e+00 1.6484779190829135e+00 5.4465311607738531e+00 +run_vdwl: -117.10011117272319 +run_coul: 0 +run_stress: ! |2- + 2.7695385711446096e+02 3.3278546187873974e+02 3.6006476859072723e+02 8.6715925372879184e+01 1.5264294056452957e+02 -9.6728681863809001e+01 +run_forces: ! |2 + 1 -1.4371784794329673e+02 -2.1498566778457015e+02 8.3095590725041319e+01 + 2 1.4875978675032545e+02 1.5837418598684053e+02 5.1936572842869772e+01 + 3 -4.1902045381131941e+01 1.3746278031477503e+00 -3.7012679382131459e+01 + 4 2.7963282998007500e+01 8.7029018636752781e+01 -4.2734730369263040e+01 + 5 5.0038082469556961e+00 2.0394292459977677e+01 -2.3158066316063309e+01 + 6 9.8078855865137786e+00 -4.1221556143424813e+01 1.2111606884041088e+01 + 7 -4.9916678949523174e+01 -3.9032632064977953e+01 -1.3057662213781235e+01 + 8 -7.9404298765990418e+01 -2.0228919740312622e+02 1.0842014530532359e+02 + 9 6.5305851467989955e+00 -1.3836534088482011e+01 -6.3753564084228440e+00 + 10 1.2948519162479343e+01 7.1663216684673028e+00 -7.9026502950718296e+00 + 11 -4.0485527318703674e+01 2.9658129253905695e+01 -1.5413396670143081e+01 + 12 -1.2384564654464864e+01 2.0906797996653168e+01 2.4583702026262191e+01 + 13 -1.0117689275037908e+02 1.1973355069764028e+02 -2.4623920962306568e+02 + 14 1.1129073511061140e+01 1.9554924379279632e+00 -8.3457798988948504e+00 + 15 2.0816516562230638e+02 7.0803370473935914e+01 1.3842506215462177e+02 + 16 2.1310828504092170e+00 -9.8135507177243717e+00 1.6536268967032708e+01 + 17 1.3641628242862730e+01 -4.4119911040585315e+01 5.9614054383878049e+01 + 18 2.1006853310301647e+01 -3.1211293326535476e+01 1.4241007813718380e+01 + 19 4.6009040579610435e+01 -1.1345944054890337e+01 -3.9459071459686321e+01 + 20 -4.0397130717929208e+01 7.5279993851872234e+01 -9.8511341807527401e+01 + 21 4.0039315283046044e+01 -8.0137748724521511e+00 4.8660642711420778e+01 + 22 3.5708168073593512e+01 -5.1821322839622454e+01 8.2819277512096736e+00 + 23 -3.3113759560430793e+01 5.9072079885315596e+01 1.4264033179943587e+01 + 24 -6.9593081581622700e+00 -1.4886965489878600e+01 -1.6947529042442799e+01 + 25 -2.7405937853181875e+01 1.5364157291023515e+01 2.2982650066647516e+00 + 26 1.5890405119239865e+00 1.0786544007531546e+01 1.2070193510601344e+01 + 27 2.8643954209448728e+00 3.4431707338379822e+00 -1.0003156259622891e+01 + 28 1.1184386324630826e+02 -1.8203684205576607e+01 1.2042827913401092e+02 + 29 -3.8541921364351673e+01 4.5525124123081795e+01 1.1427605135155792e+01 + 30 -8.4505523479161937e+01 -4.8548646933958217e+01 -1.3594721117648737e+02 + 31 -2.9919458949399522e+00 2.0910279091646689e+01 -3.0672195920243134e+01 + 32 -2.2381117518013980e+00 1.5535445662463565e+00 5.3850793110514719e+00 +... diff --git a/unittest/force-styles/tests/atomic-pair-lj_cut_sphere.yaml b/unittest/force-styles/tests/atomic-pair-lj_cut_sphere.yaml new file mode 100644 index 0000000000..3a5122a896 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-lj_cut_sphere.yaml @@ -0,0 +1,104 @@ +--- +lammps_version: 28 Mar 2023 +date_generated: Thu Mar 30 14:38:22 2023 +epsilon: 7.5e-13 +skip_tests: single +prerequisites: ! | + pair lj/cut/sphere + atom sphere +pre_commands: ! | + echo screen + atom_modify map array + units lj + atom_style sphere + lattice fcc 0.8442 + region box block 0 2 0 2 0 2 + create_box 1 box + create_atoms 1 box + displace_atoms all random 0.1 0.1 0.1 623426 + set group all diameter 1.0 + set group all mass 1.0 + velocity all create 3.0 4534624 loop geom +post_commands: ! "" +input_file: in.empty +pair_style: lj/cut/sphere 2.5 +pair_coeff: ! | + 1 1 1.0 +extract: ! | + epsilon 2 +natoms: 32 +init_vdwl: -116.44208632277189 +init_coul: 0 +init_stress: ! |2- + 2.8031747808711788e+02 3.3753332096206151e+02 3.6161491443553058e+02 9.1207933030798330e+01 1.5243342905404037e+02 -9.9498392667113833e+01 +init_forces: ! |2 + 1 -1.4586568952535859e+02 -2.1931945697523867e+02 8.3668114906961620e+01 + 2 1.5110060734448868e+02 1.6194983298501683e+02 5.1680305209387697e+01 + 3 -4.1775824251599438e+01 1.2867107093830445e+00 -3.6313865233596999e+01 + 4 2.9472326459801721e+01 8.8486535373136732e+01 -4.2617580722552610e+01 + 5 5.2397837003192160e+00 2.0459375918115779e+01 -2.3426042702551680e+01 + 6 9.6723821245494683e+00 -4.1806082480411575e+01 1.2511584321172965e+01 + 7 -5.1675096093601567e+01 -4.0551926756618926e+01 -1.3294327178693157e+01 + 8 -8.2578663162446531e+01 -2.0603180343277316e+02 1.1080781077571790e+02 + 9 6.6563366218520699e+00 -1.3576270514928492e+01 -6.2990879039987373e+00 + 10 1.2562028508263918e+01 7.1383899379197500e+00 -7.4200177576219133e+00 + 11 -4.0616225569260138e+01 2.9426535484086656e+01 -1.5194870287132140e+01 + 12 -1.2185920630572705e+01 2.0903918930070052e+01 2.3935223952337630e+01 + 13 -1.0168289428829605e+02 1.2181428476742342e+02 -2.4970463716793029e+02 + 14 1.1276607360598639e+01 2.0932524903784913e+00 -8.4445936145127263e+00 + 15 2.1147814932644917e+02 7.2455411745058896e+01 1.3994698736930633e+02 + 16 2.1307381939437682e+00 -9.7110437674312617e+00 1.6772426774878742e+01 + 17 1.3917131309134271e+01 -4.3979124892489672e+01 5.9765040597753625e+01 + 18 2.0607405082480078e+01 -3.0878340639707460e+01 1.4167531514432428e+01 + 19 4.6190203936710283e+01 -1.1202702997067846e+01 -3.9476561053715500e+01 + 20 -4.0392151835430383e+01 7.6413322558301815e+01 -9.9315439072912369e+01 + 21 3.9812181220755775e+01 -8.0229922011073427e+00 4.8494181799577049e+01 + 22 3.5117168233481337e+01 -5.0880287326141598e+01 8.1590667313257761e+00 + 23 -3.3183438691899802e+01 5.8452017613468186e+01 1.3689689859305707e+01 + 24 -7.0085612135333859e+00 -1.4882951194443576e+01 -1.6978104605753799e+01 + 25 -2.6945478276353324e+01 1.4989629752987154e+01 2.2837312716809768e+00 + 26 1.5934827401819398e+00 1.0517784981514938e+01 1.1915938970456459e+01 + 27 2.8342468546108526e+00 3.3183558717337318e+00 -9.9597072230404908e+00 + 28 1.0973021677369854e+02 -1.8959241094027011e+01 1.1838770808181975e+02 + 29 -3.7698386363756697e+01 4.4468578018428147e+01 1.1140943290101237e+01 + 30 -8.2712093475021490e+01 -4.7423589066212351e+01 -1.3330169888378890e+02 + 31 -2.8868167685733068e+00 2.1403398282492340e+01 -3.1026283179188514e+01 + 32 -2.1837556456164062e+00 1.6484779190829122e+00 5.4465311607738585e+00 +run_vdwl: -117.1001111727232 +run_coul: 0 +run_stress: ! |2- + 2.7695385711446124e+02 3.3278546187873974e+02 3.6006476859072728e+02 8.6715925372879269e+01 1.5264294056452928e+02 -9.6728681863809229e+01 +run_forces: ! |2 + 1 -1.4371784794329676e+02 -2.1498566778457018e+02 8.3095590725041319e+01 + 2 1.4875978675032550e+02 1.5837418598684059e+02 5.1936572842869772e+01 + 3 -4.1902045381131956e+01 1.3746278031477663e+00 -3.7012679382131516e+01 + 4 2.7963282998007497e+01 8.7029018636752809e+01 -4.2734730369263040e+01 + 5 5.0038082469556810e+00 2.0394292459977670e+01 -2.3158066316063287e+01 + 6 9.8078855865137822e+00 -4.1221556143424770e+01 1.2111606884041064e+01 + 7 -4.9916678949523160e+01 -3.9032632064977967e+01 -1.3057662213781221e+01 + 8 -7.9404298765990461e+01 -2.0228919740312625e+02 1.0842014530532373e+02 + 9 6.5305851467989928e+00 -1.3836534088482027e+01 -6.3753564084228440e+00 + 10 1.2948519162479368e+01 7.1663216684672859e+00 -7.9026502950718713e+00 + 11 -4.0485527318703632e+01 2.9658129253905681e+01 -1.5413396670143056e+01 + 12 -1.2384564654464873e+01 2.0906797996653175e+01 2.4583702026262241e+01 + 13 -1.0117689275037893e+02 1.1973355069764031e+02 -2.4623920962306576e+02 + 14 1.1129073511061154e+01 1.9554924379279703e+00 -8.3457798988948593e+00 + 15 2.0816516562230623e+02 7.0803370473935900e+01 1.3842506215462157e+02 + 16 2.1310828504091881e+00 -9.8135507177243841e+00 1.6536268967032719e+01 + 17 1.3641628242862716e+01 -4.4119911040585336e+01 5.9614054383878042e+01 + 18 2.1006853310301640e+01 -3.1211293326535454e+01 1.4241007813718358e+01 + 19 4.6009040579610449e+01 -1.1345944054890328e+01 -3.9459071459686321e+01 + 20 -4.0397130717929159e+01 7.5279993851872220e+01 -9.8511341807527316e+01 + 21 4.0039315283046079e+01 -8.0137748724521511e+00 4.8660642711420813e+01 + 22 3.5708168073593527e+01 -5.1821322839622454e+01 8.2819277512096683e+00 + 23 -3.3113759560430822e+01 5.9072079885315674e+01 1.4264033179943622e+01 + 24 -6.9593081581622727e+00 -1.4886965489878571e+01 -1.6947529042442767e+01 + 25 -2.7405937853181872e+01 1.5364157291023506e+01 2.2982650066647481e+00 + 26 1.5890405119239828e+00 1.0786544007531514e+01 1.2070193510601317e+01 + 27 2.8643954209448790e+00 3.4431707338380022e+00 -1.0003156259622884e+01 + 28 1.1184386324630830e+02 -1.8203684205576618e+01 1.2042827913401095e+02 + 29 -3.8541921364351666e+01 4.5525124123081802e+01 1.1427605135155794e+01 + 30 -8.4505523479161951e+01 -4.8548646933958288e+01 -1.3594721117648746e+02 + 31 -2.9919458949399576e+00 2.0910279091646661e+01 -3.0672195920243109e+01 + 32 -2.2381117518014042e+00 1.5535445662463561e+00 5.3850793110514772e+00 +... diff --git a/unittest/force-styles/tests/atomic-pair-lj_expand_sphere.yaml b/unittest/force-styles/tests/atomic-pair-lj_expand_sphere.yaml new file mode 100644 index 0000000000..24a17a275c --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-lj_expand_sphere.yaml @@ -0,0 +1,104 @@ +--- +lammps_version: 28 Mar 2023 +date_generated: Fri Apr 7 18:07:13 2023 +epsilon: 7.5e-13 +skip_tests: single +prerequisites: ! | + pair lj/expand/sphere + atom sphere +pre_commands: ! | + echo screen + atom_modify map array + units lj + atom_style sphere + lattice fcc 0.8442 + region box block 0 2 0 2 0 2 + create_box 1 box + create_atoms 1 box + displace_atoms all random 0.1 0.1 0.1 623426 + set group all diameter 0.5 + set group all mass 1.0 + velocity all create 3.0 4534624 loop geom +post_commands: ! "" +input_file: in.empty +pair_style: lj/expand/sphere 2.5 +pair_coeff: ! | + 1 1 1.0 0.5 +extract: ! | + epsilon 2 +natoms: 32 +init_vdwl: 282.83046925312897 +init_coul: 0 +init_stress: ! |2- + 5.2775506240383015e+02 5.5367409865906279e+02 6.2263752488530645e+02 2.6414790726818893e+02 3.1054978131997751e+02 -1.5540736245498357e+02 +init_forces: ! |2 + 1 -3.0973407716749557e+02 -4.6493895260237184e+02 6.0862541594954507e+01 + 2 3.1392834710065119e+02 3.8492578008218243e+02 8.1027729045577274e+01 + 3 -3.8794009044930213e+01 1.1084188792919051e+01 -4.1834624277257859e+01 + 4 3.2843948883486142e+01 8.0025194771293044e+01 -4.4984695744755555e+01 + 5 1.9212297620739340e+00 9.7400781133880443e+00 -9.2814594282607015e+00 + 6 3.5850791934111306e+00 -1.6217163808025699e+01 7.0050375415432100e+00 + 7 -3.9577682854166774e+01 -3.5996981686635650e+01 -6.4860915678438538e+00 + 8 -1.5945733143265088e+02 -3.2767110280519341e+02 2.3305435312517460e+02 + 9 1.2930906846861396e+00 -8.5410269738501476e+00 -5.7545582440593197e+00 + 10 2.6352163547107894e+00 1.2706911205328020e+00 -3.6876035369971829e+00 + 11 -3.2926604449154610e+01 3.4603493695727707e+01 1.2229405795851829e+00 + 12 -8.7655206306522782e-01 7.2369100588872630e+00 1.2743003029880130e+01 + 13 -2.0502855572417326e+02 2.1217050721158157e+02 -5.5551689327598285e+02 + 14 8.5045346311108261e-01 -1.8876992428080808e+00 -1.3287140663855337e+00 + 15 3.9397857357740878e+02 9.1512006702422354e+01 3.1988432909847364e+02 + 16 1.2024726068893671e-01 -6.4479994906666143e+00 9.8119981533709399e+00 + 17 8.3450867344361601e+00 -4.3064169083842366e+01 5.0696514462952543e+01 + 18 1.2469320277383257e+01 -1.7092535174071564e+01 2.3108650365793970e+00 + 19 2.5516035336657449e+01 -8.5592576038828927e+00 -3.0035720938622955e+01 + 20 -2.9406958888230676e+01 9.0992453423433545e+01 -1.0973566121483356e+02 + 21 3.5820389309115235e+01 -1.1913507535366119e+01 4.4134664089233887e+01 + 22 2.9914634597023113e+01 -4.0600291690862164e+01 9.9523541097824730e-01 + 23 -2.3898077456468680e+01 3.9397894453343604e+01 6.9866614856267804e+00 + 24 -3.4546166344294194e-01 -4.6000354891830879e+00 -4.9075478349482848e+00 + 25 -1.2403968554522221e+01 1.1352325143145988e+01 -1.7323992572082201e+00 + 26 7.4076846095557780e-01 2.8431653574870919e+00 7.5794842230142401e-01 + 27 4.0253909180451319e-01 -4.7173478162652616e-01 -1.0777843607667181e-01 + 28 1.7904029784263514e+02 1.1945100452224533e+01 2.0561835906855745e+02 + 29 -3.2753076565692659e+01 4.0864923925097976e+01 6.1889228039680899e-01 + 30 -1.5690380260674604e+02 -5.2868262234426325e+01 -2.1085100078738611e+02 + 31 -2.8667945827588186e+00 1.1449358804961459e+01 -1.1166681463143947e+01 + 32 1.5676951232600058e+00 -5.4335190581604254e-01 -3.1964235142334058e-01 +run_vdwl: 274.2990918208642 +run_coul: 0 +run_stress: ! |2- + 5.1714409572652460e+02 5.3625773716054277e+02 6.1690607575918318e+02 2.5070481857095862e+02 3.1143040329966658e+02 -1.4890074896238198e+02 +run_forces: ! |2 + 1 -2.9872137697246637e+02 -4.4766107419413584e+02 6.0647333893132199e+01 + 2 3.0255191699296199e+02 3.6998601385805796e+02 7.9218020317854240e+01 + 3 -3.9071135071710799e+01 1.1163950343554788e+01 -4.2325217924175810e+01 + 4 3.0566863724080982e+01 7.7876413009085582e+01 -4.5074124503041318e+01 + 5 1.8214256173824062e+00 9.6607230357436435e+00 -9.1198100800425159e+00 + 6 3.6081721576481876e+00 -1.5727386373912156e+01 6.6824240084413100e+00 + 7 -3.7124263393562941e+01 -3.3702121585802473e+01 -6.3324667407146373e+00 + 8 -1.5083044754066393e+02 -3.1596504088057020e+02 2.2443496411725829e+02 + 9 1.2358475516778165e+00 -8.6837956350058576e+00 -5.8230926194515256e+00 + 10 2.8763375476058268e+00 1.2888785166531662e+00 -3.9998914713111398e+00 + 11 -3.2874608506261680e+01 3.4814746969569462e+01 1.1158915828410489e+00 + 12 -1.0500802364781463e+00 7.3052869560239344e+00 1.3149505813954047e+01 + 13 -2.0295169708042584e+02 2.0451471889002184e+02 -5.4211284120727498e+02 + 14 8.0167713625652437e-01 -1.9038388558174164e+00 -1.2776126600613640e+00 + 15 3.8350783987497169e+02 8.7329404069189408e+01 3.1484944924644219e+02 + 16 6.8729717021472417e-02 -6.4823162177404479e+00 9.7051676735870398e+00 + 17 8.1837934233145226e+00 -4.3213842298296228e+01 5.0610428999728768e+01 + 18 1.2819373021880899e+01 -1.7465566612856481e+01 2.3100950500010926e+00 + 19 2.5476508502944384e+01 -8.6214834818888786e+00 -3.0032900448302939e+01 + 20 -2.9150000205294297e+01 8.8457001197613096e+01 -1.0750638056744367e+02 + 21 3.6173690433418692e+01 -1.1928633930432888e+01 4.4388764049564671e+01 + 22 3.0844439206742976e+01 -4.1984766054712672e+01 1.1349887570818860e+00 + 23 -2.3820927358539908e+01 3.9964873580113945e+01 7.6090205042666987e+00 + 24 -3.3666623155217118e-01 -4.6280716644500020e+00 -4.8936311631597302e+00 + 25 -1.2792833076985820e+01 1.1688222849014467e+01 -1.7238158536564625e+00 + 26 7.3526288881015733e-01 2.9377073950706922e+00 8.1452444851379469e-01 + 27 4.0398472595622142e-01 -4.2438395733587897e-01 -1.3243893641134002e-01 + 28 1.8498452849481993e+02 1.3462056267007117e+01 2.1237099014664119e+02 + 29 -3.3822718427774774e+01 4.2333161151161541e+01 7.1365964586470942e-01 + 30 -1.6280809441169345e+02 -5.4866903520831791e+01 -2.1822217598346288e+02 + 31 -2.8933602001305254e+00 1.1023778731650578e+01 -1.0845998952084912e+01 + 32 1.5878176960462480e+00 -5.4771155574196739e-01 -3.3282914457770202e-01 +... diff --git a/unittest/fortran/wrap_configuration.cpp b/unittest/fortran/wrap_configuration.cpp index e542caf600..5fb744086e 100644 --- a/unittest/fortran/wrap_configuration.cpp +++ b/unittest/fortran/wrap_configuration.cpp @@ -1,8 +1,8 @@ // unit tests for getting LAMMPS configuration through the Fortran wrapper +#include "info.h" #include "lammps.h" #include "library.h" -#include "info.h" #ifdef LMP_PLUGIN #include "plugin.h" @@ -17,27 +17,27 @@ extern "C" { void *f_lammps_with_args(); void f_lammps_close(); int f_lammps_version(); -int f_lammps_os_info(const char*); +int f_lammps_os_info(const char *); int f_lammps_mpi_support(); int f_lammps_gzip_support(); int f_lammps_png_support(); int f_lammps_jpeg_support(); int f_lammps_ffmpeg_support(); int f_lammps_has_exceptions(); -int f_lammps_has_package(const char*); +int f_lammps_has_package(const char *); int f_lammps_package_count(); -char* f_lammps_package_name(int); -char* f_lammps_installed_packages(int); -int f_lammps_config_accelerator(const char*, const char*, const char*); +char *f_lammps_package_name(int); +char *f_lammps_installed_packages(int); +int f_lammps_config_accelerator(const char *, const char *, const char *); int f_lammps_has_gpu(); -char* f_lammps_get_gpu_info(size_t); -int f_lammps_has_style(const char*, const char*); -int f_lammps_style_count(const char*); -char* f_lammps_style_name(const char*, int); +char *f_lammps_get_gpu_info(size_t); +int f_lammps_has_style(const char *, const char *); +int f_lammps_style_count(const char *); +char *f_lammps_style_name(const char *, int); void f_setup_has_id(); -int f_lammps_has_id(const char*, const char*); -int f_lammps_id_count(const char*); -char* f_lammps_id_name(const char*, int); +int f_lammps_has_id(const char *, const char *); +int f_lammps_id_count(const char *); +char *f_lammps_id_name(const char *, int); int f_lammps_plugin_count(); int f_lammps_plugin_name(); } @@ -48,9 +48,9 @@ using ::testing::ContainsRegex; class LAMMPS_configuration : public ::testing::Test { protected: LAMMPS *lmp; - std::vector style_category = {"atom","integrate","minimize", - "pair","bond","angle","dihedral","improper","kspace","fix","compute", - "region","dump","command"}; + const std::vector style_category = { + "atom", "integrate", "minimize", "pair", "bond", "angle", "dihedral", + "improper", "kspace", "fix", "compute", "region", "dump", "command"}; void SetUp() override { @@ -119,90 +119,82 @@ TEST_F(LAMMPS_configuration, has_exceptions) TEST_F(LAMMPS_configuration, has_package) { - std::vector pkg_name = {"ADIOS","ASPHERE","ATC","AWPMD","BOCS","BODY","BPM", - "BROWNIAN","CG-DNA","CLASS2","COLLOID","COLVARS","COMPRESS","CORESHELL","DEPEND", - "DIELECTRIC","DIFFRACTION","DIPOLE","DPD-BASIC","DPD-MESO","DPD-REACT","DPD-SMOOTH","DRUDE", - "EFF","ELECTRODE","EXTRA-COMPUTE","EXTRA-DUMP","EXTRA-FIX","EXTRA-MOLECULE","EXTRA-PAIR", - "FEP","GPU","GRANULAR","H5MD","INTEL","INTEL/TEST","INTERLAYER","KIM","KOKKOS","KSPACE", - "LATBOLTZ","LATTE","MACHDYN","MAKE","MAKE/MACHINES","MAKE/MINE","MAKE/OPTIONS","MANIFOLD", - "MANYBODY","MC","MDI","MEAM","MESONT","MGPT","MISC","ML-HDNNP","ML-IAP","ML-PACE","ML-QUIP", - "ML-RANN","ML-SNAP","MOFFF","MOLECULE","MOLFILE","MPIIO","MSCG","NETCDF","OPENMP","OPT", - "ORIENT","PERI","PHONON","PLUGIN","PLUMED","POEMS","PTM","PYTHON","QEQ","QMMM","QTB", - "REACTION","REAXFF","REPLICA","RIGID","SCAFACOS","SHOCK","SMTBQ","SPH","SPIN","SRD","STUBS", - "TALLY","UEF","VORONOI","VTK","YAFF","CG-SPICA","AMOEBA"}; + // clang-format off + std::vector pkg_name = { + "ADIOS", "AMOEBA", "ASPHERE", "ATC", "AWPMD", "BOCS", "BODY", "BPM", "BROWNIAN", "CG-DNA", + "CG-SPICA", "CLASS2", "COLLOID", "COLVARS", "COMPRESS", "CORESHELL", "DEPEND", "DIELECTRIC", + "DIFFRACTION", "DIPOLE", "DPD-BASIC", "DPD-MESO", "DPD-REACT", "DPD-SMOOTH", "DRUDE", + "EFF", "ELECTRODE", "EXTRA-COMPUTE", "EXTRA-DUMP", "EXTRA-FIX", "EXTRA-MOLECULE", + "EXTRA-PAIR", "FEP", "GPU", "GRANULAR", "H5MD", "INTEL", "INTEL/TEST", "INTERLAYER", "KIM", + "KOKKOS", "KSPACE", "LATBOLTZ", "LATTE", "LEPTON", "MACHDYN", "MAKE", "MAKE/MACHINES", + "MAKE/MINE", "MAKE/OPTIONS", "MANIFOLD", "MANYBODY", "MC", "MDI", "MEAM", "MESONT", "MGPT", + "MISC", "ML-HDNNP", "ML-IAP", "ML-PACE", "ML-QUIP", "ML-RANN", "ML-SNAP", "MOFFF", + "MOLECULE", "MOLFILE", "MPIIO", "MSCG", "NETCDF", "OPENMP", "OPT", "ORIENT", "PERI", + "PHONON", "PLUGIN", "PLUMED", "POEMS", "PTM", "PYTHON", "QEQ", "QMMM", "QTB", "REACTION", + "REAXFF", "REPLICA", "RIGID", "SCAFACOS", "SHOCK", "SMTBQ", "SPH", "SPIN", "SRD", "STUBS", + "TALLY", "UEF", "VORONOI", "VTK", "YAFF" + }; + // clang-format on - for (std::size_t i = 0; i < pkg_name.size(); i++) - EXPECT_EQ(f_lammps_has_package(pkg_name[i].c_str()), - Info::has_package(pkg_name[i])); + for (std::size_t i = 0; i < pkg_name.size(); i++) + EXPECT_EQ(f_lammps_has_package(pkg_name[i].c_str()), Info::has_package(pkg_name[i])); } TEST_F(LAMMPS_configuration, package_count) { - int package_count = 0; - while (LAMMPS::installed_packages[package_count] != nullptr) - package_count++; - EXPECT_EQ(f_lammps_package_count(), package_count); + int package_count = 0; + while (LAMMPS::installed_packages[package_count] != nullptr) + package_count++; + EXPECT_EQ(f_lammps_package_count(), package_count); }; TEST_F(LAMMPS_configuration, package_name) { - int i = 0; - while (LAMMPS::installed_packages[i] != nullptr) - { - char* name = f_lammps_package_name(i+1); // 1 in Fortran is 0 in C - if (name) - EXPECT_STREQ(LAMMPS::installed_packages[i], name); - else - EXPECT_STREQ(LAMMPS::installed_packages[i], "NOT FOUND"); - std::free(name); - i++; - } + int i = 0; + while (LAMMPS::installed_packages[i] != nullptr) { + char *name = f_lammps_package_name(i + 1); // 1 in Fortran is 0 in C + if (name) + EXPECT_STREQ(LAMMPS::installed_packages[i], name); + else + EXPECT_STREQ(LAMMPS::installed_packages[i], "NOT FOUND"); + std::free(name); + i++; + } }; TEST_F(LAMMPS_configuration, installed_packages) { const char *package_name; int npackages = lammps_config_package_count(); char *pkg; - for (int i=0; i < npackages; i++) { - package_name = LAMMPS::installed_packages[i]; - pkg = f_lammps_installed_packages(i+1); - EXPECT_STREQ(package_name, pkg); - if (pkg) std::free(pkg); + for (int i = 0; i < npackages; i++) { + package_name = LAMMPS::installed_packages[i]; + pkg = f_lammps_installed_packages(i + 1); + EXPECT_STREQ(package_name, pkg); + if (pkg) std::free(pkg); } }; TEST_F(LAMMPS_configuration, config_accelerator) { - const int npackage = 4; - const int ncategory = 2; - const int nsetting_api = 7; - const int nsetting_precision = 3; - const std::string package[] = {"GPU","KOKKOS","INTEL","OPENMP"}; - const std::string category[] = {"api","precision"}; - const std::string setting_api[] = {"cuda","hip","phi","pthreads","opencl", - "openmp","serial"}; - const std::string setting_precision[] = {"double","mixed","single"}; + const std::vector package = {"GPU", "KOKKOS", "INTEL", "OPENMP"}; + const std::vector category = {"api", "precision"}; + const std::vector setting_api = {"cuda", "hip", "phi", "pthreads", + "opencl", "openmp", "serial"}; + const std::vector setting_precision = {"double", "mixed", "single"}; - for (int p=0; p < npackage; p++) - { - for (int c=0; c < ncategory; c++) - { - if (category[c] == "api") - { - for (int s=0; s < nsetting_api; s++) - EXPECT_EQ(f_lammps_config_accelerator(package[p].c_str(), category[c].c_str(), - setting_api[s].c_str()), - Info::has_accelerator_feature(package[p], category[c], setting_api[s])); + for (const auto &p : package) { + for (const auto &c : category) { + if (c == "api") { + for (const auto &s : setting_api) + EXPECT_EQ(f_lammps_config_accelerator(p.c_str(), c.c_str(), s.c_str()), + Info::has_accelerator_feature(p, c, s)); + } else if (c == "precision") { + for (const auto &s : setting_precision) + EXPECT_EQ(f_lammps_config_accelerator(p.c_str(), c.c_str(), s.c_str()), + Info::has_accelerator_feature(p, c, s)); + } } - else if (category[c] == "precision") - { - for (int s=0; s < nsetting_precision; s++) - EXPECT_EQ(f_lammps_config_accelerator(package[p].c_str(), category[c].c_str(), - setting_precision[s].c_str()), - Info::has_accelerator_feature(package[p],category[c],setting_precision[s])); - } - } - } + } }; TEST_F(LAMMPS_configuration, has_gpu) @@ -213,80 +205,70 @@ TEST_F(LAMMPS_configuration, has_gpu) TEST_F(LAMMPS_configuration, get_gpu_info) { if (!Info::has_gpu_device()) GTEST_SKIP(); - size_t n; - std::string cpp_info = Info::get_gpu_device_info(); - n = cpp_info.size(); - char* f_string; - f_string = f_lammps_get_gpu_info(n); + auto cpp_info = Info::get_gpu_device_info(); + char *f_string = f_lammps_get_gpu_info(cpp_info.size()); + EXPECT_STREQ(utils::trim(f_string).c_str(), utils::trim(cpp_info).c_str()); std::free(f_string); - if (n > 80) - { - f_string = f_lammps_get_gpu_info(80); - cpp_info.resize(80); - EXPECT_STREQ(utils::trim(f_string).c_str(), utils::trim(cpp_info).c_str()); - std::free(f_string); + if (cpp_info.size() > 80) { + f_string = f_lammps_get_gpu_info(80); + cpp_info.resize(80); + EXPECT_STREQ(utils::trim(f_string).c_str(), utils::trim(cpp_info).c_str()); + std::free(f_string); } }; TEST_F(LAMMPS_configuration, has_style) { Info info(lmp); - for (std::size_t c = 0; c < style_category.size(); c++) - { - std::vector name = - info.get_available_styles(style_category[c]); - for (std::size_t s = 0; s < name.size(); s++) - { - EXPECT_EQ(f_lammps_has_style(style_category[c].c_str(), - name[s].c_str()), info.has_style(style_category[c], name[s])); - } + for (const auto &c : style_category) { + std::vector name = info.get_available_styles(c); + for (const auto &s : name) + EXPECT_EQ(f_lammps_has_style(c.c_str(), s.c_str()), info.has_style(c, s)); } - EXPECT_EQ(f_lammps_has_style("atom","none"), 0); + EXPECT_EQ(f_lammps_has_style("atom", "none"), 0); }; TEST_F(LAMMPS_configuration, style_count) { Info info(lmp); - for (std::size_t i = 0; i < style_category.size(); i++) - EXPECT_EQ(f_lammps_style_count(style_category[i].c_str()), - info.get_available_styles(style_category[i].c_str()).size()); + for (const auto &c : style_category) + EXPECT_EQ(f_lammps_style_count(c.c_str()), info.get_available_styles(c.c_str()).size()); }; TEST_F(LAMMPS_configuration, style_name) { char *buffer; Info info(lmp); - for (std::size_t c = 0; c < style_category.size(); c++) { - int nnames = f_lammps_style_count(style_category[c].c_str()); - auto styles = info.get_available_styles(style_category[c]); + for (const auto &c : style_category) { + int nnames = f_lammps_style_count(c.c_str()); + auto styles = info.get_available_styles(c); for (int i = 0; i < nnames; i++) { - buffer = f_lammps_style_name(style_category[c].c_str(), i + 1); + buffer = f_lammps_style_name(c.c_str(), i + 1); EXPECT_STREQ(buffer, styles[i].c_str()); std::free(buffer); } } - }; TEST_F(LAMMPS_configuration, has_id) { f_setup_has_id(); - EXPECT_EQ(f_lammps_has_id("compute","com"), 0); - EXPECT_EQ(f_lammps_has_id("compute","COM"), 1); - EXPECT_EQ(f_lammps_has_id("dump","atom"), 0); - EXPECT_EQ(f_lammps_has_id("dump","1"), 1); - EXPECT_EQ(f_lammps_has_id("fix","nve"), 0); - EXPECT_EQ(f_lammps_has_id("fix","1"), 1); - EXPECT_EQ(f_lammps_has_id("group","one"), 1); - EXPECT_EQ(f_lammps_has_id("group","all"), 1); + EXPECT_EQ(f_lammps_has_id("compute", "com"), 0); + EXPECT_EQ(f_lammps_has_id("compute", "COM"), 1); + EXPECT_EQ(f_lammps_has_id("dump", "atom"), 0); + EXPECT_EQ(f_lammps_has_id("dump", "1"), 1); + EXPECT_EQ(f_lammps_has_id("fix", "nve"), 0); + EXPECT_EQ(f_lammps_has_id("fix", "1"), 1); + EXPECT_EQ(f_lammps_has_id("group", "one"), 1); + EXPECT_EQ(f_lammps_has_id("group", "all"), 1); // Skip this one (we're testing thoroughly enough; molecules require files) - //EXPECT_EQ(f_lammps_has_id("molecule") - EXPECT_EQ(f_lammps_has_id("region","simbox"), 1); - EXPECT_EQ(f_lammps_has_id("region","box"), 0); - EXPECT_EQ(f_lammps_has_id("variable","pi"), 1); - EXPECT_EQ(f_lammps_has_id("variable","PI"), 0); + // EXPECT_EQ(f_lammps_has_id("molecule") + EXPECT_EQ(f_lammps_has_id("region", "simbox"), 1); + EXPECT_EQ(f_lammps_has_id("region", "box"), 0); + EXPECT_EQ(f_lammps_has_id("variable", "pi"), 1); + EXPECT_EQ(f_lammps_has_id("variable", "PI"), 0); }; TEST_F(LAMMPS_configuration, id_count) @@ -294,9 +276,9 @@ TEST_F(LAMMPS_configuration, id_count) f_setup_has_id(); // computes: thermo_temp, thermo_press, thermo_pe, COM EXPECT_EQ(f_lammps_id_count("compute"), 4); - EXPECT_EQ(f_lammps_id_count("dump"), 1); // only the one we defined - EXPECT_EQ(f_lammps_id_count("fix"), 1); // only the one we defined - EXPECT_EQ(f_lammps_id_count("group"), 2); // "one" and "all" + EXPECT_EQ(f_lammps_id_count("dump"), 1); // only the one we defined + EXPECT_EQ(f_lammps_id_count("fix"), 1); // only the one we defined + EXPECT_EQ(f_lammps_id_count("group"), 2); // "one" and "all" EXPECT_EQ(f_lammps_id_count("molecule"), 0); EXPECT_EQ(f_lammps_id_count("region"), 1); // onle the one we created EXPECT_EQ(f_lammps_id_count("variable"), 3); // "zpos", "x", and "pi" @@ -309,54 +291,53 @@ TEST_F(LAMMPS_configuration, id_name) int nnames = f_lammps_id_count("compute"); EXPECT_EQ(nnames, 4); - name = f_lammps_id_name("compute",1); + name = f_lammps_id_name("compute", 1); EXPECT_STREQ(name, "thermo_temp"); std::free(name); - name = f_lammps_id_name("compute",2); + name = f_lammps_id_name("compute", 2); EXPECT_STREQ(name, "thermo_press"); std::free(name); - name = f_lammps_id_name("compute",3); + name = f_lammps_id_name("compute", 3); EXPECT_STREQ(name, "thermo_pe"); std::free(name); - name = f_lammps_id_name("compute",4); + name = f_lammps_id_name("compute", 4); EXPECT_STREQ(name, "COM"); std::free(name); - name = f_lammps_id_name("dump",1); + name = f_lammps_id_name("dump", 1); EXPECT_STREQ(name, "1"); std::free(name); - name = f_lammps_id_name("fix",1); + name = f_lammps_id_name("fix", 1); EXPECT_STREQ(name, "1"); std::free(name); - name = f_lammps_id_name("group",1); + name = f_lammps_id_name("group", 1); EXPECT_STREQ(name, "all"); std::free(name); - name = f_lammps_id_name("group",2); + name = f_lammps_id_name("group", 2); EXPECT_STREQ(name, "one"); std::free(name); - name = f_lammps_id_name("region",1); + name = f_lammps_id_name("region", 1); EXPECT_STREQ(name, "simbox"); std::free(name); - name = f_lammps_id_name("variable",1); + name = f_lammps_id_name("variable", 1); EXPECT_STREQ(name, "zpos"); std::free(name); - name = f_lammps_id_name("variable",2); + name = f_lammps_id_name("variable", 2); EXPECT_STREQ(name, "x"); std::free(name); - name = f_lammps_id_name("variable",3); + name = f_lammps_id_name("variable", 3); EXPECT_STREQ(name, "pi"); std::free(name); - }; TEST_F(LAMMPS_configuration, plugins) @@ -367,9 +348,8 @@ TEST_F(LAMMPS_configuration, plugins) int nplugins = f_lammps_plugin_count(); for (int n = 0; n < nplugins; n++) { lammpsplugin_t *plugin = plugin_get_info(n); - EXPECT_EQ(f_lammps_plugin_name(n+1, plugin->style, plugin->name), 1); + EXPECT_EQ(f_lammps_plugin_name(n + 1, plugin->style, plugin->name), 1); } #endif }; - } // namespace LAMMPS_NS diff --git a/unittest/fortran/wrap_properties.cpp b/unittest/fortran/wrap_properties.cpp index 50704d326a..b7ad029a1c 100644 --- a/unittest/fortran/wrap_properties.cpp +++ b/unittest/fortran/wrap_properties.cpp @@ -1,8 +1,8 @@ // unit tests for getting LAMMPS properties through the Fortran wrapper +#include "info.h" #include "lammps.h" #include "library.h" -#include "info.h" #include #include @@ -21,8 +21,8 @@ int f_lammps_has_error(); int f_lammps_get_last_error_message(char *, int); int f_lammps_get_image_flags_int(int, int, int); int64_t f_lammps_get_image_flags_bigint(int, int, int); -void f_lammps_decode_image_flags(int, int*); -void f_lammps_decode_image_flags_bigbig(int64_t, int*); +void f_lammps_decode_image_flags(int, int *); +void f_lammps_decode_image_flags_bigbig(int64_t, int *); } namespace LAMMPS_NS { @@ -153,18 +153,18 @@ TEST_F(LAMMPS_properties, has_error) TEST_F(LAMMPS_properties, get_image_flags) { #ifdef LAMMPS_BIGBIG - int64_t image = f_lammps_get_image_flags_bigint(0,0,0); - int64_t Cimage = lammps_encode_image_flags(0,0,0); + int64_t image = f_lammps_get_image_flags_bigint(0, 0, 0); + int64_t Cimage = lammps_encode_image_flags(0, 0, 0); EXPECT_EQ(image, Cimage); - image = f_lammps_get_image_flags_bigint(1,-1,1); - Cimage = lammps_encode_image_flags(1,-1,1); + image = f_lammps_get_image_flags_bigint(1, -1, 1); + Cimage = lammps_encode_image_flags(1, -1, 1); EXPECT_EQ(image, Cimage); #else - int image = f_lammps_get_image_flags_int(0,0,0); - int Cimage = lammps_encode_image_flags(0,0,0); + int image = f_lammps_get_image_flags_int(0, 0, 0); + int Cimage = lammps_encode_image_flags(0, 0, 0); EXPECT_EQ(image, Cimage); - image = f_lammps_get_image_flags_int(1,-1,1); - Cimage = lammps_encode_image_flags(1,-1,1); + image = f_lammps_get_image_flags_int(1, -1, 1); + Cimage = lammps_encode_image_flags(1, -1, 1); EXPECT_EQ(image, Cimage); #endif } @@ -173,15 +173,14 @@ TEST_F(LAMMPS_properties, decode_image_flags) { int flag[3]; #ifdef LAMMPS_BIGBIG - int64_t image = f_lammps_get_image_flags_bigint(1,3,-2); + int64_t image = f_lammps_get_image_flags_bigint(1, 3, -2); f_lammps_decode_image_flags_bigbig(image, flag); #else - int image = f_lammps_get_image_flags_int(1,3,-2); + int image = f_lammps_get_image_flags_int(1, 3, -2); f_lammps_decode_image_flags(image, flag); #endif EXPECT_EQ(flag[0], 1); EXPECT_EQ(flag[1], 3); EXPECT_EQ(flag[2], -2); }; - } // namespace LAMMPS_NS diff --git a/unittest/python/python-numpy.py b/unittest/python/python-numpy.py index f8e65bcd85..839e5d03af 100644 --- a/unittest/python/python-numpy.py +++ b/unittest/python/python-numpy.py @@ -108,6 +108,7 @@ class PythonNumpy(unittest.TestCase): self.lmp.command("create_box 1 box") self.lmp.command("create_atoms 1 single 1.0 1.0 1.0") self.lmp.command("create_atoms 1 single 1.0 1.0 1.5") + self.lmp.command("mass 1 1.0") self.lmp.command("compute ke all ke/atom") natoms = self.lmp.get_natoms() self.assertEqual(natoms,2)