diff --git a/examples/QUANTUM/LATTE/README b/examples/QUANTUM/LATTE/README index fce8a1d212..73c147ad07 100644 --- a/examples/QUANTUM/LATTE/README +++ b/examples/QUANTUM/LATTE/README @@ -1,17 +1,17 @@ -# Test runs of AIMD with LAMMPS and LATTE +# Test runs with coupling of LAMMPS and LATTE Step 1: build LAMMPS -Step 2: download/build the MDI code coupling package -Step 3: download/build or install LATTE -Step 4: run the water AIMD problem for a few steps +Step 2: download/build MDI code coupling package +Step 3: download/build LATTE +Step 4: perform test runs in any of 3 modes --------------------------------- --------------------------------- Step 1: build LAMMPS -The molecule package is needed. Copy the final LAMMPS executable into -the examples/QUANTUM/LATTE directory. +The MDI and molecule packags are needed. Copy the final LAMMPS +executable into the examples/QUANTUM/LATTE directory. Traditional make: @@ -60,6 +60,14 @@ For (t)csh: % setenv PYTHONPATH ${PYTHONPATH}:/home/sjplimp/mdi/git % 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_Library as mdi + --------------------------------- --------------------------------- @@ -75,7 +83,7 @@ Step 3: download/build LATTE % cd ~/latte/git % mkdir build; cd build % cmake -DBUILD_SHARED_LIBS=on ../cmake -% make +% make # 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: @@ -104,7 +112,7 @@ in.sucrose = AIMD of sucrose molecule in.uo2 = two molecules of UO2 in.water = eight water molecules -** run 2 executables with TCP/IP, 1 proc each +** 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 @@ -115,7 +123,7 @@ python latte_mdi.py -mdi "-name LATTE -role ENGINE -method TCP -port 8021 -hostn 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 2 executables with MPI, 1 proc each +** 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 @@ -131,7 +139,7 @@ mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.graphene 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, on 1 proc +** run LATTE as plugin MDI engine, 1 proc lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/examples/QUANTUM/LATTE" -log log.water.plugin.1 -in in.water.plugin diff --git a/examples/QUANTUM/NWChem/README b/examples/QUANTUM/NWChem/README index fbacd54865..92a4e8e92a 100644 --- a/examples/QUANTUM/NWChem/README +++ b/examples/QUANTUM/NWChem/README @@ -1,18 +1,17 @@ -# Test runs of QMMM with LAMMPS and NWChem +# Test runs with coupling of LAMMPS and NWChem PWDFT Step 1: build LAMMPS -Step 2: download/build the MDI code coupling package +Step 2: download/build MDI code coupling package Step 3: download/build NWChem PWDFT -Step 4: run 2-water QMMM problem for a few steps +Step 4: perform test runs in any of 3 modes --------------------------------- --------------------------------- Step 1: build LAMMPS -The molecule package is needed for the 2-water test -problem. Copy the final LAMMPS executable into the -examples/QUANTUM/NWChem directory. +The MDI and molecule packags are needed. Copy the final LAMMPS +executable into the examples/QUANTUM/NWChem directory. Traditional make: @@ -27,16 +26,16 @@ CMake: % cd ~/lammps % mkdir build; cd build -% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake +% cmake -DPKG_MDI=yes -DPKG_MOLECULE=yes ../cmake % make -j % cp lmp ~/lammps/examples/QUANTUM/NWChem/lmp_mpi --------------------------------- --------------------------------- -Step 2: install the MDI code coupling package +Step 2: download/build MDI code coupling package -(a) grab the MDI Git repo +(a) clone the MDI Git repo % mkdir mdi; cd mdi % git clone git@github.com:MolSSI-MDI/MDI_Library.git git @@ -48,8 +47,8 @@ Step 2: install the MDI code coupling package % cmake .. % make -j -(c) Add something similar to the following to your .bashrc or .cshrc -file so that Python can find MDI: +(c) Add a line like this to your ~/.bashrc or ~/.cshrc file so that +Python can find MDI: For bash: @@ -61,8 +60,8 @@ For (t)csh: % setenv PYTHONPATH ${PYTHONPATH}:/home/sjplimp/mdi/git % rehash -(d) Check that you can import the 3 Python modules which the script -that wraps PySCF will need: +(d) Check import of 3 Python modules which the script that wraps +NWChem will need: % python >>> import numpy as np @@ -74,20 +73,20 @@ that wraps PySCF will need: Step 3: download/build NWChem PWDFT -(a) grab the PWDFT Git repo +(a) clone the PWDFT Git repo % mkdir nwchem; cd nwchem % git clone git@github.com:ebylaska/PWDFT.git PWDFT (b) build PWDFT -% cd nwchem/PWDFT +% cd ~/nwchem/PWDFT % cd build_library; rm -r * -% cmake ../Nwpw -DMAKE_LIBRARY=true -DCMAKE_POSITION_INDEPENDENT_CODE=ON +% cmake -DMAKE_LIBRARY=true -DCMAKE_POSITION_INDEPENDENT_CODE=ON ../Nwpw % make -j # should produce libpwdft.so in build_library -(c) Add something similar to the following to your .bashrc or .cshrc -file so that the Python wrapper script can find libpwdft.so: +(c) Add a line like this to your ~/.bashrc or !/.cshrc +file so that the libpwdft.so file can be found: For bash: @@ -102,56 +101,43 @@ For (t)csh: --------------------------------- --------------------------------- -Step 4: run the 2-water QMMM problem for a few steps +Step 4: perform test runs in any of 3 modes -% cd ~/lammps/examples/QUANTUM/NWChem +These tests are in lammps/examples/QUANTUM/NWChem -lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.water,qmmm.tcp.1 -in in.water.qmmm & +in.series = series of several W conformations +in.water.qmmm = QMMM of two-water system, one QM + 1 MM +in.zeolite.qmmm = QMMM of zeolite (MM0 with a methane (QM) molecule -python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method TCP -port 8021 -hostname localhost" template.water.nw water.dimer.nw log.water.pwdft.qmmm.tcp.1 +** run LAMMPS-only versions of water and zeolite problems -# Run with MPI: 1 proc each +lmp_mpi -log log.water.mm.1 < in.water.mm -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 nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method MPI" template.water.nw water.dimer.nw log.water.pwdft.qmmm.mpi.1 +lmp_mpi -log log.zeolite.mm.1 < in.zeolite.mm -# Run in plugin mode: 1 proc - -lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/examples/QUANTUM/NWChem" -log log.water.qmmm.plugin.1 -in in.water.qmmm.plugin - ---------------------------------- ---------------------------------- - -Step 5: run the zeolite/methane QMMM problem for a few steps - -% cd ~/lammps/examples/QUANTUM/NWChem - -lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.zeolite.qmmm.tcp.1 -in in.zeolite.qmmm & - -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.1 - -# Run with MPI: 1 proc each - -mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.zeolite.qmmm.mpi.1 -in in.zeolite.qmmm : -np 1 python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method MPI" template.methane.nw methane.nw log.zeolite.pwdft.qmmm.mpi.1 - -# Run in plugin mode: 1 proc - -lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/examples/QUANTUM/NWChem" -log log.zeolite.qmmm.plugin.1 -in in.zeolite.qmmm.plugin - ---------------------------------- ---------------------------------- - -Step 6: run multiple W geometries - -% cd ~/lammps/examples/QUANTUM/NWChem +** 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 -# Run with MPI: 1 proc each +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 -# Run in plugin mode: 1 proc +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/sjplimp/lammps/git/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/sjplimp/lammps/git/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/sjplimp/lammps/git/examples/QUANTUM/NWChem" -log log.zeolite.qmmm.plugin.8 -in in.zeolite.qmmm.plugin diff --git a/examples/QUANTUM/NWChem/in.series b/examples/QUANTUM/NWChem/in.series index 4eaa5ae186..93bb6c8ac0 100644 --- a/examples/QUANTUM/NWChem/in.series +++ b/examples/QUANTUM/NWChem/in.series @@ -1,6 +1,10 @@ # multiple W conformations with NWChem -variable datafile index data.w.bcc data.w.diamond +# NOTE: these files still need work with PWDFT +# w.bcc_222, w.fcc_001, w.sc_001 + +variable datafile index w.bcc w.diamond +variable p equal extract_setting(world_size) mdi connect @@ -11,9 +15,9 @@ label loop atom_modify map yes comm_modify cutoff 2.0 - log log.series.${datafile} + log log.series.${datafile}.$p - read_data ${datafile} + read_data data.${datafile} mass 1 183.84 @@ -23,7 +27,7 @@ label loop fix 1 all mdi/qm elements W connect no fix_modify 1 energy yes - dump 1 all custom 1 dump.series.${datafile} id x y z fx fy fz + #dump 1 all custom 1 dump.series.${datafile}.$p id x y z fx fy fz run 0 diff --git a/examples/QUANTUM/NWChem/in.series.plugin b/examples/QUANTUM/NWChem/in.series.plugin index 8dc1c5421b..07811314f7 100644 --- a/examples/QUANTUM/NWChem/in.series.plugin +++ b/examples/QUANTUM/NWChem/in.series.plugin @@ -1,6 +1,10 @@ # multiple W conformations with NWChem -variable datafile index data.w.bcc data.w.diamond +# NOTE: these files still need work with PWDFT +# w.bcc_222, w.fcc_001, w.sc_001 + +variable datafile index w.bcc w.diamond +variable p equal extract_setting(world_size) label loop @@ -9,9 +13,9 @@ label loop atom_modify map yes comm_modify cutoff 2.0 - log log.series.plugin.${datafile} + log log.series.plugin.${datafile}.$p - read_data ${datafile} + read_data data.${datafile} mass 1 183.84 @@ -21,10 +25,10 @@ label loop fix 1 all mdi/qm elements W fix_modify 1 energy yes - dump 1 all custom 1 dump.series.plugin.${datafile} id x y z fx fy fz + #dump 1 all custom 1 dump.series.plugin.${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.1" & + extra "template.w.nw w.nw log.series.pwdft.plugin.$p" & command "run 0" clear diff --git a/examples/QUANTUM/NWChem/in.water.qmmm.plugin b/examples/QUANTUM/NWChem/in.water.qmmm.plugin index a9884bc8dc..60cbb99eda 100644 --- a/examples/QUANTUM/NWChem/in.water.qmmm.plugin +++ b/examples/QUANTUM/NWChem/in.water.qmmm.plugin @@ -56,6 +56,8 @@ thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & f_2 pe etotal press thermo 1 +variable p equal extract_setting(world_size) + mdi plugin nwchem_mdi mdi "-role ENGINE -name NWChem -method LINK" & - extra "template.water.nw water.dimer.nw log.water.pwdft.qmmm.plugin.1" & + extra "template.water.nw water.dimer.nw log.water.pwdft.qmmm.plugin.$p" & command "run 1" diff --git a/examples/QUANTUM/NWChem/in.zeolite.qmmm.plugin b/examples/QUANTUM/NWChem/in.zeolite.qmmm.plugin index 11bdc688c6..2570ff63ad 100644 --- a/examples/QUANTUM/NWChem/in.zeolite.qmmm.plugin +++ b/examples/QUANTUM/NWChem/in.zeolite.qmmm.plugin @@ -67,6 +67,8 @@ 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.1" & + extra "template.methane.nw methane.nw log.zeolite.pwdft.qmmm.plugin.$p" & command "run 2" diff --git a/examples/QUANTUM/NWChem/log.8Feb23.series.mpi.1 b/examples/QUANTUM/NWChem/log.8Feb23.series.mpi.1 new file mode 100644 index 0000000000..b5db3f12c6 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.8Feb23.series.mpi.1 @@ -0,0 +1,21 @@ +LAMMPS (22 Dec 2022) +# multiple W conformations with NWChem + +# NOTE: these files still need work with PWDFT +# w.bcc_222, w.fcc_001, w.sc_001 + +variable datafile index w.bcc w.diamond +variable p equal extract_setting(world_size) + +mdi connect + +label loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.${datafile}.$p + log log.series.w.bcc.$p + log log.series.w.bcc.1 diff --git a/examples/QUANTUM/NWChem/log.8Feb23.series.plugin.1 b/examples/QUANTUM/NWChem/log.8Feb23.series.plugin.1 new file mode 100644 index 0000000000..d643c985de --- /dev/null +++ b/examples/QUANTUM/NWChem/log.8Feb23.series.plugin.1 @@ -0,0 +1,19 @@ +LAMMPS (22 Dec 2022) +# multiple W conformations with NWChem + +# NOTE: these files still need work with PWDFT +# w.bcc_222, w.fcc_001, w.sc_001 + +variable datafile index w.bcc w.diamond +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.$p + log log.series.plugin.w.bcc.1 diff --git a/examples/QUANTUM/NWChem/log.8Feb23.series.plugin.w.bcc.1 b/examples/QUANTUM/NWChem/log.8Feb23.series.plugin.w.bcc.1 new file mode 100644 index 0000000000..0e8b76f345 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.8Feb23.series.plugin.w.bcc.1 @@ -0,0 +1,67 @@ + + read_data data.${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:2344) +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 -577.92971 2.3613806e-305 +Loop time of 8.46e-07 on 1 procs for 0 steps with 2 atoms + +118.2% 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 | | 8.46e-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.$p + log log.series.plugin.w.diamond.1 diff --git a/examples/QUANTUM/NWChem/log.8Feb23.series.plugin.w.diamond.1 b/examples/QUANTUM/NWChem/log.8Feb23.series.plugin.w.diamond.1 new file mode 100644 index 0000000000..4604c76cd4 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.8Feb23.series.plugin.w.diamond.1 @@ -0,0 +1,59 @@ + + read_data data.${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:2344) +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 -1052.9159 2.3613806e-305 +Loop time of 5.96e-07 on 1 procs for 0 steps with 4 atoms + +167.8% 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 | | 5.96e-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 +Total wall time: 0:00:00 diff --git a/examples/QUANTUM/NWChem/log.8Feb23.series.pwdft.mpi.1 b/examples/QUANTUM/NWChem/log.8Feb23.series.pwdft.mpi.1 new file mode 100644 index 0000000000..90e2458ed3 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.8Feb23.series.pwdft.mpi.1 @@ -0,0 +1,725 @@ + ***************************************************** + * * + * 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 Feb 8 15:54:30 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=12.4399 corrected norm=12 (error=0.439878) + + ============== 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 = 1.904 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 3.71078182) + + technical parameters: + fixed step: time step = 5.80 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 Feb 8 15:54:30 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -1.708816420389e+01 -2.241680e-01 2.492794e-03 + 20 -1.905311322397e+01 -1.075101e-01 9.399452e-04 + 30 -1.958772952424e+01 -4.100623e-02 3.486639e-04 + 40 -1.998528675502e+01 -3.159736e-02 2.833077e-04 + 50 -2.015674839165e+01 -1.012189e-03 3.920512e-05 + 60 -2.015924714018e+01 -9.524059e-05 3.548660e-05 + 70 -2.015944170667e+01 -1.607819e-05 5.414864e-06 + 80 -2.015946503285e+01 -8.423156e-07 1.645114e-07 + 90 -2.015946835363e+01 -1.954822e-07 3.754719e-08 + 100 -2.015946869692e+01 -9.810346e-08 4.474449e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:54:31 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 5.00000 down= 5.00000 (real space) + + + total energy : -2.0159468697e+01 ( -1.00797e+01 /ion) + total orbital energy: 5.1058644255e+00 ( 8.50977e-01 /electron) + hartree energy : 8.5016689728e-02 ( 1.41694e-02 /electron) + exc-corr energy : -8.1926599847e+00 ( -1.36544e+00 /electron) + ion-ion energy : -2.1902017710e+01 ( -1.09510e+01 /ion) + + kinetic (planewave) : 9.2934723839e+00 ( 1.54891e+00 /electron) + V_local (planewave) : 8.1075657962e+00 ( 1.35126e+00 /electron) + V_nl (planewave) : -7.5508458716e+00 ( -1.25847e+00 /electron) + V_Coul (planewave) : 1.7003337946e-01 ( 2.83389e-02 /electron) + V_xc (planewave) : -4.9143612625e+00 ( -8.19060e-01 /electron) + Viral Coefficient : -4.5059669684e-01 + + orbital energy: + 6.7894851e-01 ( 18.475eV) + 6.7894804e-01 ( 18.475eV) + 4.7881075e-01 ( 13.029eV) + 4.6795217e-01 ( 12.734eV) + 2.4827275e-01 ( 6.756eV) + 1.2228165e-09 ( 0.000eV) + +== 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 = ( 17.9453 17.9452 17.9453 ) au +|mu| = 31.0821 au ( 78.9982 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.907e-02 + main loop : 1.004e-01 + epilogue : 1.870e-04 + total : 1.297e-01 + cputime/step: 3.304e-04 ( 304 evaluations, 93 linesearches) + + Time spent doing total step percent + total time 1.322631e-01 4.350761e-04 100.00% + total FFT time 4.995464e-02 1.643245e-04 37.77% + lagrange multipliers 5.076800e-05 1.670000e-07 0.04% + local potentials 3.725000e-06 1.225329e-08 0.00% + non-local potentials 1.856634e-03 6.107349e-06 1.40% + ffm_dgemm 6.068270e-04 1.996141e-06 0.46% + fmf_dgemm 1.002816e-03 3.298737e-06 0.76% + m_diagonalize 3.252760e-04 1.069987e-06 0.25% + mmm_multiply 8.684300e-05 2.856678e-07 0.07% + SCVtrans 6.873300e-05 2.260954e-07 0.05% + + >>> job completed at Wed Feb 8 15:54:31 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 Feb 8 15:54:31 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 = 1.904 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 3.71078182) + + technical parameters: + fixed step: time step = 5.80 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 Feb 8 15:54:31 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -2.123852173470e+01 -1.701822e-06 1.823996e-08 + 20 -2.123852523532e+01 -1.768295e-08 1.488081e-10 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:54:31 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 5.00000 down= 5.00000 (real space) + + + total energy : -2.1238525235e+01 ( -1.06193e+01 /ion) + total orbital energy: 4.1856287995e+00 ( 6.97605e-01 /electron) + hartree energy : 1.8249301478e-01 ( 3.04155e-02 /electron) + exc-corr energy : -8.4273499426e+00 ( -1.40456e+00 /electron) + ion-ion energy : -2.1902017722e+01 ( -1.09510e+01 /ion) + + kinetic (planewave) : 1.1347791251e+01 ( 1.89130e+00 /electron) + V_local (planewave) : 9.5182220550e+00 ( 1.58637e+00 /electron) + V_nl (planewave) : -1.1957663891e+01 ( -1.99294e+00 /electron) + V_Coul (planewave) : 3.6498602956e-01 ( 6.08310e-02 /electron) + V_xc (planewave) : -5.0877066444e+00 ( -8.47951e-01 /electron) + Viral Coefficient : -6.3115035278e-01 + + orbital energy: + 5.4500741e-01 ( 14.831eV) + 5.4500728e-01 ( 14.831eV) + 3.8896747e-01 ( 10.584eV) + 3.7572955e-01 ( 10.224eV) + 2.3810268e-01 ( 6.479eV) + -1.0451709e-16 ( -0.000eV) + +== 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 = ( 17.9453 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 : 3.769e-02 + main loop : 7.563e-02 + epilogue : 6.960e-04 + total : 1.140e-01 + cputime/step: 1.260e-03 ( 60 evaluations, 16 linesearches) + + Time spent doing total step percent + total time 2.465272e-01 4.108787e-03 100.00% + total FFT time 9.983296e-02 1.663883e-03 40.50% + lagrange multipliers 1.398700e-04 2.331167e-06 0.06% + local potentials 1.354200e-05 2.257000e-07 0.01% + non-local potentials 2.966487e-03 4.944145e-05 1.20% + ffm_dgemm 8.991500e-04 1.498583e-05 0.36% + fmf_dgemm 1.509976e-03 2.516627e-05 0.61% + m_diagonalize 4.034020e-04 6.723367e-06 0.16% + mmm_multiply 1.026590e-04 1.710983e-06 0.04% + SCVtrans 8.243300e-05 1.373883e-06 0.03% + + >>> job completed at Wed Feb 8 15:54:31 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 Feb 8 15:54:31 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=24.6534 corrected norm=24 (error=0.65341) + + ============== 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 = 1.696 and 1 + Mandelung Wigner-Seitz = 1.68382487 (alpha = 2.71431215 rs = 3.71078182) + + technical parameters: + fixed step: time step = 5.80 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 Feb 8 15:54:31 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -3.263325288087e+01 -2.370052e-01 2.755915e-03 + 20 -3.342232241827e+01 -5.863540e-02 2.971603e-04 + 30 -3.391324997303e+01 -3.187197e-02 1.546984e-04 + 40 -3.413597312443e+01 -2.155176e-02 1.238590e-04 + 50 -3.438373510198e+01 -2.450980e-02 1.027256e-04 + 60 -3.455017548679e+01 -9.891297e-03 4.618600e-05 + 70 -3.464713762751e+01 -1.297081e-03 6.690651e-05 + 80 -3.465330146645e+01 -8.056294e-04 7.652741e-04 + 90 -3.466599502278e+01 -8.084057e-04 1.644931e-04 + 100 -3.466738274142e+01 -4.655569e-05 6.208520e-06 + 110 -3.466755259026e+01 -6.106702e-06 9.485566e-07 + 120 -3.466757480938e+01 -5.729432e-07 6.423950e-08 + 130 -3.466757780500e+01 -9.928726e-08 1.501512e-08 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:54:31 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 11.00000 down= 11.00000 (real space) + + + total energy : -3.4667577805e+01 ( -8.66689e+00 /ion) + total orbital energy: 2.4064172121e+01 ( 2.00535e+00 /electron) + hartree energy : 6.5304190697e-01 ( 5.44202e-02 /electron) + exc-corr energy : -2.0726372095e+01 ( -1.72720e+00 /electron) + ion-ion energy : -5.1462578555e+01 ( -1.28656e+01 /ion) + + kinetic (planewave) : 3.2744878583e+01 ( 2.72874e+00 /electron) + V_local (planewave) : 3.5170322604e+01 ( 2.93086e+00 /electron) + V_nl (planewave) : -3.1046870249e+01 ( -2.58724e+00 /electron) + V_Coul (planewave) : 1.3060838139e+00 ( 1.08840e-01 /electron) + V_xc (planewave) : -1.4110242631e+01 ( -1.17585e+00 /electron) + Viral Coefficient : -2.6510119560e-01 + + orbital energy: + 1.4424311e+00 ( 39.251eV) + 1.2160817e+00 ( 33.092eV) + 1.2090712e+00 ( 32.901eV) + 1.2054584e+00 ( 32.802eV) + 1.1963001e+00 ( 32.553eV) + 1.1954706e+00 ( 32.531eV) + 9.9977937e-01 ( 27.206eV) + 9.9502181e-01 ( 27.076eV) + 8.8723317e-01 ( 24.143eV) + 8.8678761e-01 ( 24.131eV) + 7.9845106e-01 ( 21.727eV) + 4.8910438e-09 ( 0.000eV) + +== Center of Charge == + +spin up = ( -0.0000 -0.0000 -0.0252 ) +spin down = ( -0.0000 -0.0000 -0.0252 ) + total = ( -0.0000 -0.0000 -0.0252 ) +ionic = ( 1.3323 1.3323 2.8262 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 31.9757 31.9749 68.4348 ) au +|mu| = 82.0253 au ( 208.4756 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.574e-02 + main loop : 2.296e-01 + epilogue : 2.510e-04 + total : 2.656e-01 + cputime/step: 5.506e-04 ( 417 evaluations, 130 linesearches) + + Time spent doing total step percent + total time 5.140170e-01 1.232655e-03 100.00% + total FFT time 2.234995e-01 5.359700e-04 43.48% + lagrange multipliers 3.276480e-04 7.857266e-07 0.06% + local potentials 1.836000e-05 4.402878e-08 0.00% + non-local potentials 1.061595e-02 2.545792e-05 2.07% + ffm_dgemm 3.946196e-03 9.463300e-06 0.77% + fmf_dgemm 6.759673e-03 1.621025e-05 1.32% + m_diagonalize 2.016443e-03 4.835595e-06 0.39% + mmm_multiply 4.805990e-04 1.152516e-06 0.09% + SCVtrans 2.609230e-04 6.257146e-07 0.05% + + >>> job completed at Wed Feb 8 15:54:31 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 Feb 8 15:54:31 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 = 1.696 and 1 + Mandelung Wigner-Seitz = 1.68382487 (alpha = 2.71431215 rs = 3.71078182) + + technical parameters: + fixed step: time step = 5.80 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 Feb 8 15:54:31 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -3.869390116272e+01 -6.903668e-05 1.222538e-06 + 20 -3.869394600954e+01 -2.584005e-08 7.565630e-10 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:54:31 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 11.00000 down= 11.00000 (real space) + + + total energy : -3.8693946010e+01 ( -9.67349e+00 /ion) + total orbital energy: 2.0571849938e+01 ( 1.71432e+00 /electron) + hartree energy : 1.0464327958e+00 ( 8.72027e-02 /electron) + exc-corr energy : -2.1151466566e+01 ( -1.76262e+00 /electron) + ion-ion energy : -5.1462581523e+01 ( -1.28656e+01 /ion) + + kinetic (planewave) : 3.7980397820e+01 ( 3.16503e+00 /electron) + V_local (planewave) : 3.8936852411e+01 ( 3.24474e+00 /electron) + V_nl (planewave) : -4.4043580948e+01 ( -3.67030e+00 /electron) + V_Coul (planewave) : 2.0928655917e+00 ( 1.74405e-01 /electron) + V_xc (planewave) : -1.4394684937e+01 ( -1.19956e+00 /electron) + Viral Coefficient : -4.5835612267e-01 + + orbital energy: + 1.2624273e+00 ( 34.353eV) + 1.0588423e+00 ( 28.813eV) + 1.0519217e+00 ( 28.624eV) + 1.0510387e+00 ( 28.600eV) + 1.0124484e+00 ( 27.550eV) + 1.0116561e+00 ( 27.529eV) + 7.9997475e-01 ( 21.769eV) + 7.9985716e-01 ( 21.765eV) + 7.5624184e-01 ( 20.579eV) + 7.4126320e-01 ( 20.171eV) + 7.4025353e-01 ( 20.143eV) + 1.6826541e-12 ( 0.000eV) + +== Center of Charge == + +spin up = ( -0.0000 -0.0000 -0.0237 ) +spin down = ( -0.0000 -0.0000 -0.0237 ) + total = ( -0.0000 -0.0000 -0.0237 ) +ionic = ( 1.3323 1.3323 2.8262 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 31.9750 31.9748 68.3970 ) au +|mu| = 81.9935 au ( 208.3948 Debye ) + + + Ion Forces (au): + 1 W ( -0.00005 -0.00003 0.52530 ) + 2 W ( 0.00004 0.00003 -0.52538 ) + 3 W ( 0.00004 0.00002 0.52530 ) + 4 W ( -0.00005 -0.00002 -0.52538 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.245e-02 + main loop : 6.749e-02 + epilogue : 8.180e-04 + total : 1.108e-01 + cputime/step: 1.007e-03 ( 67 evaluations, 18 linesearches) + + Time spent doing total step percent + total time 6.250279e-01 9.328775e-03 100.00% + total FFT time 2.586332e-01 3.860197e-03 41.38% + lagrange multipliers 6.249210e-04 9.327179e-06 0.10% + local potentials 3.540200e-05 5.283881e-07 0.01% + non-local potentials 1.400041e-02 2.089614e-04 2.24% + ffm_dgemm 5.165183e-03 7.709228e-05 0.83% + fmf_dgemm 8.843997e-03 1.320000e-04 1.41% + m_diagonalize 2.293617e-03 3.423309e-05 0.37% + mmm_multiply 5.365630e-04 8.008403e-06 0.09% + SCVtrans 2.880560e-04 4.299343e-06 0.05% + + >>> job completed at Wed Feb 8 15:54:31 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.8Feb23.series.pwdft.plugin.1 b/examples/QUANTUM/NWChem/log.8Feb23.series.pwdft.plugin.1 new file mode 100644 index 0000000000..54edf864b0 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.8Feb23.series.pwdft.plugin.1 @@ -0,0 +1,725 @@ + ***************************************************** + * * + * 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 Feb 8 15:50:51 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=12.4399 corrected norm=12 (error=0.439878) + + ============== 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 = 1.904 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 3.71078182) + + technical parameters: + fixed step: time step = 5.80 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 Feb 8 15:50:51 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -1.708816420389e+01 -2.241680e-01 2.492794e-03 + 20 -1.905311322397e+01 -1.075101e-01 9.399452e-04 + 30 -1.958772952424e+01 -4.100623e-02 3.486639e-04 + 40 -1.998528675502e+01 -3.159736e-02 2.833077e-04 + 50 -2.015674839165e+01 -1.012189e-03 3.920512e-05 + 60 -2.015924714018e+01 -9.524059e-05 3.548660e-05 + 70 -2.015944170667e+01 -1.607819e-05 5.414864e-06 + 80 -2.015946503285e+01 -8.423156e-07 1.645114e-07 + 90 -2.015946835363e+01 -1.954822e-07 3.754719e-08 + 100 -2.015946869692e+01 -9.810346e-08 4.474449e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:50:51 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 5.00000 down= 5.00000 (real space) + + + total energy : -2.0159468697e+01 ( -1.00797e+01 /ion) + total orbital energy: 5.1058644255e+00 ( 8.50977e-01 /electron) + hartree energy : 8.5016689728e-02 ( 1.41694e-02 /electron) + exc-corr energy : -8.1926599847e+00 ( -1.36544e+00 /electron) + ion-ion energy : -2.1902017710e+01 ( -1.09510e+01 /ion) + + kinetic (planewave) : 9.2934723839e+00 ( 1.54891e+00 /electron) + V_local (planewave) : 8.1075657962e+00 ( 1.35126e+00 /electron) + V_nl (planewave) : -7.5508458716e+00 ( -1.25847e+00 /electron) + V_Coul (planewave) : 1.7003337946e-01 ( 2.83389e-02 /electron) + V_xc (planewave) : -4.9143612625e+00 ( -8.19060e-01 /electron) + Viral Coefficient : -4.5059669684e-01 + + orbital energy: + 6.7894851e-01 ( 18.475eV) + 6.7894804e-01 ( 18.475eV) + 4.7881075e-01 ( 13.029eV) + 4.6795217e-01 ( 12.734eV) + 2.4827275e-01 ( 6.756eV) + 1.2228165e-09 ( 0.000eV) + +== 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 = ( 17.9453 17.9452 17.9453 ) au +|mu| = 31.0821 au ( 78.9982 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.177e-01 + main loop : 9.053e-02 + epilogue : 3.190e-04 + total : 4.086e-01 + cputime/step: 2.978e-04 ( 304 evaluations, 93 linesearches) + + Time spent doing total step percent + total time 1.350798e-01 4.443414e-04 100.00% + total FFT time 4.500482e-02 1.480422e-04 33.32% + lagrange multipliers 4.477900e-05 1.472993e-07 0.03% + local potentials 2.774000e-06 9.125000e-09 0.00% + non-local potentials 1.656622e-03 5.449414e-06 1.23% + ffm_dgemm 5.521080e-04 1.816145e-06 0.41% + fmf_dgemm 8.953870e-04 2.945352e-06 0.66% + m_diagonalize 3.079610e-04 1.013030e-06 0.23% + mmm_multiply 7.758400e-05 2.552105e-07 0.06% + SCVtrans 6.425500e-05 2.113651e-07 0.05% + + >>> job completed at Wed Feb 8 15:50:51 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 Feb 8 15:50:51 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 = 1.904 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 3.71078182) + + technical parameters: + fixed step: time step = 5.80 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 Feb 8 15:50:51 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -2.123852173470e+01 -1.701822e-06 1.823996e-08 + 20 -2.123852523532e+01 -1.768295e-08 1.488081e-10 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:50:51 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 5.00000 down= 5.00000 (real space) + + + total energy : -2.1238525235e+01 ( -1.06193e+01 /ion) + total orbital energy: 4.1856287995e+00 ( 6.97605e-01 /electron) + hartree energy : 1.8249301478e-01 ( 3.04155e-02 /electron) + exc-corr energy : -8.4273499426e+00 ( -1.40456e+00 /electron) + ion-ion energy : -2.1902017722e+01 ( -1.09510e+01 /ion) + + kinetic (planewave) : 1.1347791251e+01 ( 1.89130e+00 /electron) + V_local (planewave) : 9.5182220550e+00 ( 1.58637e+00 /electron) + V_nl (planewave) : -1.1957663891e+01 ( -1.99294e+00 /electron) + V_Coul (planewave) : 3.6498602956e-01 ( 6.08310e-02 /electron) + V_xc (planewave) : -5.0877066444e+00 ( -8.47951e-01 /electron) + Viral Coefficient : -6.3115035278e-01 + + orbital energy: + 5.4500741e-01 ( 14.831eV) + 5.4500728e-01 ( 14.831eV) + 3.8896747e-01 ( 10.584eV) + 3.7572955e-01 ( 10.224eV) + 2.3810268e-01 ( 6.479eV) + -1.0451709e-16 ( -0.000eV) + +== 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 = ( 17.9453 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 : 3.265e-02 + main loop : 6.849e-02 + epilogue : 6.800e-04 + total : 1.018e-01 + cputime/step: 1.142e-03 ( 60 evaluations, 16 linesearches) + + Time spent doing total step percent + total time 2.371587e-01 3.952646e-03 100.00% + total FFT time 9.016565e-02 1.502761e-03 38.02% + lagrange multipliers 1.203740e-04 2.006233e-06 0.05% + local potentials 1.235200e-05 2.058667e-07 0.01% + non-local potentials 2.684057e-03 4.473428e-05 1.13% + ffm_dgemm 8.151720e-04 1.358620e-05 0.34% + fmf_dgemm 1.364254e-03 2.273757e-05 0.58% + m_diagonalize 3.855290e-04 6.425483e-06 0.16% + mmm_multiply 9.124900e-05 1.520817e-06 0.04% + SCVtrans 7.666300e-05 1.277717e-06 0.03% + + >>> job completed at Wed Feb 8 15:50:51 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 Feb 8 15:50:51 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=24.6534 corrected norm=24 (error=0.65341) + + ============== 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 = 1.696 and 1 + Mandelung Wigner-Seitz = 1.68382487 (alpha = 2.71431215 rs = 3.71078182) + + technical parameters: + fixed step: time step = 5.80 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 Feb 8 15:50:51 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -3.263325288087e+01 -2.370052e-01 2.755915e-03 + 20 -3.342232241827e+01 -5.863540e-02 2.971603e-04 + 30 -3.391324997303e+01 -3.187197e-02 1.546984e-04 + 40 -3.413597312443e+01 -2.155176e-02 1.238590e-04 + 50 -3.438373510198e+01 -2.450980e-02 1.027256e-04 + 60 -3.455017548679e+01 -9.891297e-03 4.618600e-05 + 70 -3.464713762751e+01 -1.297081e-03 6.690651e-05 + 80 -3.465330146645e+01 -8.056294e-04 7.652741e-04 + 90 -3.466599502278e+01 -8.084057e-04 1.644931e-04 + 100 -3.466738274142e+01 -4.655569e-05 6.208520e-06 + 110 -3.466755259026e+01 -6.106702e-06 9.485566e-07 + 120 -3.466757480938e+01 -5.729432e-07 6.423950e-08 + 130 -3.466757780500e+01 -9.928726e-08 1.501512e-08 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:50:52 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 11.00000 down= 11.00000 (real space) + + + total energy : -3.4667577805e+01 ( -8.66689e+00 /ion) + total orbital energy: 2.4064172121e+01 ( 2.00535e+00 /electron) + hartree energy : 6.5304190697e-01 ( 5.44202e-02 /electron) + exc-corr energy : -2.0726372095e+01 ( -1.72720e+00 /electron) + ion-ion energy : -5.1462578555e+01 ( -1.28656e+01 /ion) + + kinetic (planewave) : 3.2744878583e+01 ( 2.72874e+00 /electron) + V_local (planewave) : 3.5170322604e+01 ( 2.93086e+00 /electron) + V_nl (planewave) : -3.1046870249e+01 ( -2.58724e+00 /electron) + V_Coul (planewave) : 1.3060838139e+00 ( 1.08840e-01 /electron) + V_xc (planewave) : -1.4110242631e+01 ( -1.17585e+00 /electron) + Viral Coefficient : -2.6510119560e-01 + + orbital energy: + 1.4424311e+00 ( 39.251eV) + 1.2160817e+00 ( 33.092eV) + 1.2090712e+00 ( 32.901eV) + 1.2054584e+00 ( 32.802eV) + 1.1963001e+00 ( 32.553eV) + 1.1954706e+00 ( 32.531eV) + 9.9977937e-01 ( 27.206eV) + 9.9502181e-01 ( 27.076eV) + 8.8723317e-01 ( 24.143eV) + 8.8678761e-01 ( 24.131eV) + 7.9845106e-01 ( 21.727eV) + 4.8910438e-09 ( 0.000eV) + +== Center of Charge == + +spin up = ( -0.0000 -0.0000 -0.0252 ) +spin down = ( -0.0000 -0.0000 -0.0252 ) + total = ( -0.0000 -0.0000 -0.0252 ) +ionic = ( 1.3323 1.3323 2.8262 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 31.9757 31.9749 68.4348 ) au +|mu| = 82.0253 au ( 208.4756 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.165e-02 + main loop : 2.041e-01 + epilogue : 2.420e-04 + total : 2.360e-01 + cputime/step: 4.895e-04 ( 417 evaluations, 130 linesearches) + + Time spent doing total step percent + total time 4.768254e-01 1.143466e-03 100.00% + total FFT time 1.999377e-01 4.794670e-04 41.93% + lagrange multipliers 2.882320e-04 6.912038e-07 0.06% + local potentials 1.690100e-05 4.052998e-08 0.00% + non-local potentials 9.458152e-03 2.268142e-05 1.98% + ffm_dgemm 3.570522e-03 8.562403e-06 0.75% + fmf_dgemm 6.136461e-03 1.471573e-05 1.29% + m_diagonalize 1.844062e-03 4.422211e-06 0.39% + mmm_multiply 4.760850e-04 1.141691e-06 0.10% + SCVtrans 2.489650e-04 5.970384e-07 0.05% + + >>> job completed at Wed Feb 8 15:50:52 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 Feb 8 15:50:52 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 = 1.696 and 1 + Mandelung Wigner-Seitz = 1.68382487 (alpha = 2.71431215 rs = 3.71078182) + + technical parameters: + fixed step: time step = 5.80 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 Feb 8 15:50:52 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -3.869390116272e+01 -6.903668e-05 1.222538e-06 + 20 -3.869394600954e+01 -2.584005e-08 7.565630e-10 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:50:52 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 11.00000 down= 11.00000 (real space) + + + total energy : -3.8693946010e+01 ( -9.67349e+00 /ion) + total orbital energy: 2.0571849938e+01 ( 1.71432e+00 /electron) + hartree energy : 1.0464327958e+00 ( 8.72027e-02 /electron) + exc-corr energy : -2.1151466566e+01 ( -1.76262e+00 /electron) + ion-ion energy : -5.1462581523e+01 ( -1.28656e+01 /ion) + + kinetic (planewave) : 3.7980397820e+01 ( 3.16503e+00 /electron) + V_local (planewave) : 3.8936852411e+01 ( 3.24474e+00 /electron) + V_nl (planewave) : -4.4043580948e+01 ( -3.67030e+00 /electron) + V_Coul (planewave) : 2.0928655917e+00 ( 1.74405e-01 /electron) + V_xc (planewave) : -1.4394684937e+01 ( -1.19956e+00 /electron) + Viral Coefficient : -4.5835612267e-01 + + orbital energy: + 1.2624273e+00 ( 34.353eV) + 1.0588423e+00 ( 28.813eV) + 1.0519217e+00 ( 28.624eV) + 1.0510387e+00 ( 28.600eV) + 1.0124484e+00 ( 27.550eV) + 1.0116561e+00 ( 27.529eV) + 7.9997475e-01 ( 21.769eV) + 7.9985716e-01 ( 21.765eV) + 7.5624184e-01 ( 20.579eV) + 7.4126320e-01 ( 20.171eV) + 7.4025353e-01 ( 20.143eV) + 1.6826541e-12 ( 0.000eV) + +== Center of Charge == + +spin up = ( -0.0000 -0.0000 -0.0237 ) +spin down = ( -0.0000 -0.0000 -0.0237 ) + total = ( -0.0000 -0.0000 -0.0237 ) +ionic = ( 1.3323 1.3323 2.8262 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 31.9750 31.9748 68.3970 ) au +|mu| = 81.9935 au ( 208.3948 Debye ) + + + Ion Forces (au): + 1 W ( -0.00005 -0.00003 0.52530 ) + 2 W ( 0.00004 0.00003 -0.52538 ) + 3 W ( 0.00004 0.00002 0.52530 ) + 4 W ( -0.00005 -0.00002 -0.52538 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.828e-02 + main loop : 6.028e-02 + epilogue : 7.240e-04 + total : 9.929e-02 + cputime/step: 8.998e-04 ( 67 evaluations, 18 linesearches) + + Time spent doing total step percent + total time 5.763748e-01 8.602609e-03 100.00% + total FFT time 2.314689e-01 3.454759e-03 40.16% + lagrange multipliers 5.522480e-04 8.242507e-06 0.10% + local potentials 3.313000e-05 4.944776e-07 0.01% + non-local potentials 1.250012e-02 1.865689e-04 2.17% + ffm_dgemm 4.586577e-03 6.845637e-05 0.80% + fmf_dgemm 7.988636e-03 1.192334e-04 1.39% + m_diagonalize 2.089830e-03 3.119149e-05 0.36% + mmm_multiply 5.259960e-04 7.850687e-06 0.09% + SCVtrans 2.736630e-04 4.084522e-06 0.05% + + >>> job completed at Wed Feb 8 15:50:52 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.8Feb23.series.w.bcc.1 b/examples/QUANTUM/NWChem/log.8Feb23.series.w.bcc.1 new file mode 100644 index 0000000000..9cde0168ff --- /dev/null +++ b/examples/QUANTUM/NWChem/log.8Feb23.series.w.bcc.1 @@ -0,0 +1,66 @@ + + read_data data.${datafile} + read_data data.w.bcc +Reading data file ... + orthogonal box = (0 0 0) to (3.1654062 3.1654062 3.1654062) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2 atoms + read_data CPU = 0.000 seconds + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W connect no + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.${datafile}.$p id x y z fx fy fz + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2344) +Per MPI rank memory allocation (min/avg/max) = 2.301 | 2.301 | 2.301 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 -577.92971 2.3538612e-305 +Loop time of 5.01e-07 on 1 procs for 0 steps with 2 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.01e-07 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 33 ave 33 max 33 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + clear + +next datafile + +jump SELF loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.${datafile}.$p + log log.series.w.diamond.$p + log log.series.w.diamond.1 diff --git a/examples/QUANTUM/NWChem/log.8Feb23.series.w.diamond.1 b/examples/QUANTUM/NWChem/log.8Feb23.series.w.diamond.1 new file mode 100644 index 0000000000..5465f5bbef --- /dev/null +++ b/examples/QUANTUM/NWChem/log.8Feb23.series.w.diamond.1 @@ -0,0 +1,60 @@ + + 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:2344) +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 -1052.9159 2.3538612e-305 +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 + +mdi exit +Total wall time: 0:00:00 diff --git a/examples/QUANTUM/NWChem/log.8Feb23.water.pwdft.qmmm.mpi.2 b/examples/QUANTUM/NWChem/log.8Feb23.water.pwdft.qmmm.mpi.2 new file mode 100644 index 0000000000..4bd90d4af5 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.8Feb23.water.pwdft.qmmm.mpi.2 @@ -0,0 +1,1196 @@ + ***************************************************** + * * + * 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 Feb 8 15:54:49 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=8.86148 corrected norm=8.00000 (error=0.86148) + + ============== 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 Feb 8 15:54:49 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -1.206279801672e+01 -4.150120e-01 1.996397e-03 + 20 -1.493506122443e+01 -1.422834e-01 1.506682e-03 + 30 -1.540348600009e+01 -2.354360e-02 7.931449e-05 + 40 -1.566981091704e+01 -3.162288e-02 2.353093e-04 + 50 -1.598278441045e+01 -2.666532e-02 2.366148e-04 + 60 -1.616463354121e+01 -1.223350e-02 7.334903e-05 + 70 -1.630473193885e+01 -3.266566e-04 2.297099e-06 + 80 -1.630526899088e+01 -2.459563e-06 7.181128e-09 + 90 -1.630527200045e+01 -1.255258e-08 3.774166e-10 + 100 -1.630527202340e+01 -8.822809e-10 1.152800e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:55:00 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: -4.4098310387e+00 ( -1.10246e+00 /electron) + hartree energy : 1.6681756106e+01 ( 4.17044e+00 /electron) + exc-corr energy : -4.0100672760e+00 ( -1.00252e+00 /electron) + ion-ion energy : 3.5966388474e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 9.8614028188e+00 ( 2.46535e+00 /electron) + V_local (planewave) : -4.2645184847e+01 ( -1.06613e+01 /electron) + V_nl (planewave) : 2.1018232722e-01 ( 5.25456e-02 /electron) + V_Coul (planewave) : 3.3363512212e+01 ( 8.34088e+00 /electron) + V_xc (planewave) : -5.1997435500e+00 ( -1.29994e+00 /electron) + Viral Coefficient : -1.4471809052e+00 + + orbital energy: + -2.5265267e-01 ( -6.875eV) + -3.5266167e-01 ( -9.596eV) + -5.0407048e-01 ( -13.717eV) + -1.0955307e+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 = ( 0.0648 -0.0818 -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 : 7.291e-02 + main loop : 1.057e+01 + epilogue : 1.084e-02 + total : 1.066e+01 + cputime/step: 3.346e-02 ( 316 evaluations, 97 linesearches) + + Time spent doing total step percent + total time 1.066085e+01 3.373687e-02 100.00% + total FFT time 5.066369e+00 1.603281e-02 47.52% + lagrange multipliers 1.207032e-03 3.819722e-06 0.01% + local potentials 5.150380e-04 1.629867e-06 0.00% + non-local potentials 2.765415e-01 8.751313e-04 2.59% + ffm_dgemm 5.013180e-02 1.586449e-04 0.47% + fmf_dgemm 1.166419e-01 3.691200e-04 1.09% + m_diagonalize 7.372400e-04 2.333038e-06 0.01% + mmm_multiply 1.227860e-04 3.885633e-07 0.00% + SCVtrans 2.681840e-04 8.486835e-07 0.00% + + >>> job completed at Wed Feb 8 15:55:00 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 Feb 8 15:55:00 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 Feb 8 15:55:00 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -1.709563334317e+01 -6.201449e-04 4.252710e-06 + 20 -1.709727702922e+01 -1.395575e-05 2.324062e-07 + 30 -1.709728935247e+01 -1.652084e-07 9.382706e-10 + 40 -1.709728957157e+01 -1.886704e-09 1.155902e-11 + 50 -1.709728957460e+01 -8.623040e-10 2.854954e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:55:18 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -1.7097289575e+01 ( -5.69910e+00 /ion) + total orbital energy: -4.0996983104e+00 ( -1.02492e+00 /electron) + hartree energy : 1.7847984194e+01 ( 4.46200e+00 /electron) + exc-corr energy : -4.2204936652e+00 ( -1.05512e+00 /electron) + ion-ion energy : 3.5966388474e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 1.2079256812e+01 ( 3.01981e+00 /electron) + V_local (planewave) : -4.5359046100e+01 ( -1.13398e+01 /electron) + V_nl (planewave) : -1.0416296625e+00 ( -2.60407e-01 /electron) + V_Coul (planewave) : 3.5695968387e+01 ( 8.92399e+00 /electron) + V_xc (planewave) : -5.4742477473e+00 ( -1.36856e+00 /electron) + Viral Coefficient : -1.3393998798e+00 + + orbital energy: + -2.6700298e-01 ( -7.266eV) + -3.3720536e-01 ( -9.176eV) + -5.0189171e-01 ( -13.657eV) + -9.4374911e-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 : 2.074e-01 + main loop : 1.763e+01 + epilogue : 3.539e-02 + total : 1.787e+01 + cputime/step: 1.199e-01 ( 147 evaluations, 43 linesearches) + + Time spent doing total step percent + total time 2.858502e+01 1.944559e-01 100.00% + total FFT time 1.375915e+01 9.359967e-02 48.13% + lagrange multipliers 6.491466e-03 4.415963e-05 0.02% + local potentials 2.055162e-03 1.398069e-05 0.01% + non-local potentials 6.565625e-01 4.466411e-03 2.30% + ffm_dgemm 1.349019e-01 9.177001e-04 0.47% + fmf_dgemm 2.723509e-01 1.852727e-03 0.95% + m_diagonalize 1.154672e-03 7.854912e-06 0.00% + mmm_multiply 1.769340e-04 1.203633e-06 0.00% + SCVtrans 4.223900e-04 2.873401e-06 0.00% + + >>> job completed at Wed Feb 8 15:55:18 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 Feb 8 15:55:18 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 Feb 8 15:55:18 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -1.719854750852e+01 -5.739065e-05 1.086836e-06 + 20 -1.719866697103e+01 -1.561354e-06 7.029039e-08 + 30 -1.719867013369e+01 -4.633701e-08 1.534758e-10 + 40 -1.719867027116e+01 -2.334723e-09 4.231094e-11 + 50 -1.719867027638e+01 -8.356409e-10 1.415681e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:55:57 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: + -0.742599484 0.372218634 0.370380850 + + + total energy : -1.7198670276e+01 ( -5.73289e+00 /ion) + total orbital energy: -4.1186005525e+00 ( -1.02965e+00 /electron) + hartree energy : 1.8012763373e+01 ( 4.50319e+00 /electron) + exc-corr energy : -4.2447731089e+00 ( -1.06119e+00 /electron) + APC energy : -9.9121231898e-03 ( -3.30404e-03 /ion) + ion-ion energy : 3.5966383352e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 1.2411600602e+01 ( 3.10290e+00 /electron) + V_local (planewave) : -4.5793468975e+01 ( -1.14484e+01 /electron) + V_nl (planewave) : -1.2574819137e+00 ( -3.14370e-01 /electron) + V_Coul (planewave) : 3.6025526747e+01 ( 9.00638e+00 /electron) + V_xc (planewave) : -5.5047770128e+00 ( -1.37619e+00 /electron) + K.S. V_APC energy : -8.5963533404e-02 ( -2.86545e-02 /ion) + Viral Coefficient : -1.3318347637e+00 + + orbital energy: + -2.7467794e-01 ( -7.474eV) + -3.4392861e-01 ( -9.359eV) + -5.0664632e-01 ( -13.787eV) + -9.3404742e-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: + -0.742599484 0.372218634 0.370380850 + + + 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 : 3.216e-01 + main loop : 3.835e+01 + epilogue : 9.508e-02 + total : 3.877e+01 + cputime/step: 2.591e-01 ( 148 evaluations, 44 linesearches) + + Time spent doing total step percent + total time 6.740602e+01 4.554461e-01 100.00% + total FFT time 3.190519e+01 2.155756e-01 47.33% + lagrange multipliers 1.727143e-02 1.166989e-04 0.03% + local potentials 2.936396e-01 1.984052e-03 0.44% + non-local potentials 1.386601e+00 9.368929e-03 2.06% + ffm_dgemm 3.163677e-01 2.137620e-03 0.47% + fmf_dgemm 6.150113e-01 4.155482e-03 0.91% + m_diagonalize 1.663961e-03 1.124298e-05 0.00% + mmm_multiply 2.607770e-04 1.762007e-06 0.00% + SCVtrans 6.144560e-04 4.151730e-06 0.00% + + >>> job completed at Wed Feb 8 15:55:57 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 Feb 8 15:55:57 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 0.01848 + APC u: 3 0.01917 + - 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 ( 0.30530 -0.09999 0.06269 ) - atomic mass = 15.995 + 2 H ( 1.51755 0.69755 -0.96692 ) - atomic mass = 1.008 + 3 H ( -0.61523 -1.26531 -0.92326 ) - atomic mass = 1.008 + G.C. ( 0.40254 -0.22258 -0.60916 ) + 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 Feb 8 15:55:57 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719867286753e+01 -6.816379e-10 2.321485e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:55:58 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032174976 0.018475289 0.019174010 + + APC Point Charges: + -0.742603988 0.372221498 0.370382490 + + + total energy : -1.7198672868e+01 ( -5.73289e+00 /ion) + total orbital energy: -4.1185877728e+00 ( -1.02965e+00 /electron) + hartree energy : 1.8012764978e+01 ( 4.50319e+00 /electron) + exc-corr energy : -4.2447737993e+00 ( -1.06119e+00 /electron) + APC energy : -9.9146481391e-03 ( -3.30488e-03 /ion) + ion-ion energy : 3.5966070435e+00 ( 1.19887e+00 /ion) + + kinetic (planewave) : 1.2411604235e+01 ( 3.10290e+00 /electron) + V_local (planewave) : -4.5793466800e+01 ( -1.14484e+01 /electron) + V_nl (planewave) : -1.2574773464e+00 ( -3.14369e-01 /electron) + V_Coul (planewave) : 3.6025529957e+01 ( 9.00638e+00 /electron) + V_xc (planewave) : -5.5047778183e+00 ( -1.37619e+00 /electron) + K.S. V_APC energy : -8.5983469375e-02 ( -2.86612e-02 /ion) + Viral Coefficient : -1.3318336369e+00 + + orbital energy: + -2.7467727e-01 ( -7.474eV) + -3.4393166e-01 ( -9.359eV) + -5.0664047e-01 ( -13.786eV) + -9.3404449e-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| = 0.8047 au ( 2.0451 Debye ) + + + Ion Forces (au): + 1 O ( 0.00016 -0.00158 0.00552 ) + 2 H ( -0.00083 -0.00158 -0.00229 ) + 3 H ( 0.00230 0.00170 -0.00151 ) + + + +************************************************************* +** ** +** 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: + 0.032174976 0.018475289 0.019174010 + + APC Point Charges: + -0.742603988 0.372221498 0.370382490 + + + 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 -1.098 -2.076 -3.570 + 2 H 1.000 -0.718 0.776 -0.685 + 3 H 1.000 -0.718 0.778 -0.689 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.149e-01 + main loop : 1.028e+00 + epilogue : 9.464e-02 + total : 1.337e+00 + cputime/step: 2.569e-01 ( 4 evaluations, 1 linesearches) + + Time spent doing total step percent + total time 6.878885e+01 1.719721e+01 100.00% + total FFT time 3.238041e+01 8.095101e+00 47.07% + lagrange multipliers 1.727143e-02 4.317858e-03 0.03% + local potentials 3.068390e-01 7.670976e-02 0.45% + non-local potentials 1.418119e+00 3.545298e-01 2.06% + ffm_dgemm 3.211811e-01 8.029528e-02 0.47% + fmf_dgemm 6.225149e-01 1.556287e-01 0.90% + m_diagonalize 1.687134e-03 4.217835e-04 0.00% + mmm_multiply 2.625470e-04 6.563675e-05 0.00% + SCVtrans 6.195720e-04 1.548930e-04 0.00% + + >>> job completed at Wed Feb 8 15:55:58 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 Feb 8 15:55:58 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 0.03219 + APC u: 2 0.01849 + APC u: 3 0.01918 + - 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 ( 0.30530 -0.09999 0.06270 ) - atomic mass = 15.995 + 2 H ( 1.51756 0.69753 -0.96698 ) - atomic mass = 1.008 + 3 H ( -0.61520 -1.26530 -0.92331 ) - atomic mass = 1.008 + G.C. ( 0.40256 -0.22259 -0.60920 ) + 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 Feb 8 15:55:58 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719868062972e+01 -9.415189e-10 5.922185e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:56:01 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032194911 0.018485184 0.019184100 + + APC Point Charges: + -0.742638640 0.372241291 0.370397350 + + + total energy : -1.7198680630e+01 ( -5.73289e+00 /ion) + total orbital energy: -4.1185937829e+00 ( -1.02965e+00 /electron) + hartree energy : 1.8012723256e+01 ( 4.50318e+00 /electron) + exc-corr energy : -4.2447666970e+00 ( -1.06119e+00 /electron) + APC energy : -9.9224962693e-03 ( -3.30750e-03 /ion) + ion-ion energy : 3.5965135890e+00 ( 1.19884e+00 /ion) + + kinetic (planewave) : 1.2411587836e+01 ( 3.10290e+00 /electron) + V_local (planewave) : -4.5793387800e+01 ( -1.14483e+01 /electron) + V_nl (planewave) : -1.2574717977e+00 ( -3.14368e-01 /electron) + V_Coul (planewave) : 3.6025446511e+01 ( 9.00636e+00 /electron) + V_xc (planewave) : -5.5047685322e+00 ( -1.37619e+00 /electron) + K.S. V_APC energy : -8.6043480840e-02 ( -2.86812e-02 /ion) + Viral Coefficient : -1.3318345596e+00 + + orbital energy: + -2.7468030e-01 ( -7.474eV) + -3.4394195e-01 ( -9.359eV) + -5.0663062e-01 ( -13.786eV) + -9.3404403e-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 -0.7839 ) au +|mu| = 0.8048 au ( 2.0454 Debye ) + + + Ion Forces (au): + 1 O ( 0.00015 -0.00159 0.00561 ) + 2 H ( -0.00084 -0.00158 -0.00227 ) + 3 H ( 0.00230 0.00170 -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: + 0.032194911 0.018485184 0.019184100 + + APC Point Charges: + -0.742638640 0.372241291 0.370397350 + + + 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 -1.098 -2.075 -3.570 + 2 H 1.000 -0.718 0.776 -0.685 + 3 H 1.000 -0.718 0.778 -0.689 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.176e-01 + main loop : 2.646e+00 + epilogue : 9.532e-02 + total : 2.959e+00 + cputime/step: 2.646e-01 ( 10 evaluations, 3 linesearches) + + Time spent doing total step percent + total time 7.177175e+01 7.177175e+00 100.00% + total FFT time 3.363024e+01 3.363024e+00 46.86% + lagrange multipliers 1.727143e-02 1.727143e-03 0.02% + local potentials 3.324130e-01 3.324130e-02 0.46% + non-local potentials 1.479193e+00 1.479193e-01 2.06% + ffm_dgemm 3.339040e-01 3.339040e-02 0.47% + fmf_dgemm 6.453409e-01 6.453409e-02 0.90% + m_diagonalize 1.741743e-03 1.741743e-04 0.00% + mmm_multiply 2.680150e-04 2.680150e-05 0.00% + SCVtrans 6.333120e-04 6.333120e-05 0.00% + + >>> job completed at Wed Feb 8 15:56:01 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.8Feb23.water.pwdft.qmmm.plugin.2 b/examples/QUANTUM/NWChem/log.8Feb23.water.pwdft.qmmm.plugin.2 new file mode 100644 index 0000000000..aa3606d029 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.8Feb23.water.pwdft.qmmm.plugin.2 @@ -0,0 +1,954 @@ + ***************************************************** + * * + * 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 Feb 8 15:51:08 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 + - 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=8.86148 corrected norm=8.00000 (error=0.86148) + + ============== 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 Feb 8 15:51:09 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -1.206279801672e+01 -4.150120e-01 1.996397e-03 + 20 -1.493506122443e+01 -1.422834e-01 1.506682e-03 + 30 -1.540348600009e+01 -2.354360e-02 7.931449e-05 + 40 -1.566981091704e+01 -3.162288e-02 2.353093e-04 + 50 -1.598278441045e+01 -2.666532e-02 2.366148e-04 + 60 -1.616463354121e+01 -1.223350e-02 7.334903e-05 + 70 -1.630473193885e+01 -3.266566e-04 2.297099e-06 + 80 -1.630526899088e+01 -2.459563e-06 7.181128e-09 + 90 -1.630527200045e+01 -1.255258e-08 3.774166e-10 + 100 -1.630527202340e+01 -8.822809e-10 1.152800e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:51:18 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: -4.4098310387e+00 ( -1.10246e+00 /electron) + hartree energy : 1.6681756106e+01 ( 4.17044e+00 /electron) + exc-corr energy : -4.0100672760e+00 ( -1.00252e+00 /electron) + ion-ion energy : 3.5966388474e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 9.8614028188e+00 ( 2.46535e+00 /electron) + V_local (planewave) : -4.2645184847e+01 ( -1.06613e+01 /electron) + V_nl (planewave) : 2.1018232722e-01 ( 5.25456e-02 /electron) + V_Coul (planewave) : 3.3363512212e+01 ( 8.34088e+00 /electron) + V_xc (planewave) : -5.1997435500e+00 ( -1.29994e+00 /electron) + Viral Coefficient : -1.4471809052e+00 + + orbital energy: + -2.5265267e-01 ( -6.875eV) + -3.5266167e-01 ( -9.596eV) + -5.0407048e-01 ( -13.717eV) + -1.0955307e+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 = ( 0.0648 -0.0818 -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 : 1.158e-01 + main loop : 9.264e+00 + epilogue : 8.508e-03 + total : 9.388e+00 + cputime/step: 2.932e-02 ( 316 evaluations, 97 linesearches) + + Time spent doing total step percent + total time 9.361045e+00 2.962356e-02 100.00% + total FFT time 4.391524e+00 1.389723e-02 46.91% + lagrange multipliers 1.000841e-03 3.167218e-06 0.01% + local potentials 4.544660e-04 1.438184e-06 0.00% + non-local potentials 2.664875e-01 8.433148e-04 2.85% + ffm_dgemm 4.429686e-02 1.401799e-04 0.47% + fmf_dgemm 9.898879e-02 3.132557e-04 1.06% + m_diagonalize 6.658380e-04 2.107082e-06 0.01% + mmm_multiply 1.051730e-04 3.328259e-07 0.00% + SCVtrans 2.827170e-04 8.946741e-07 0.00% + + >>> job completed at Wed Feb 8 15:51:18 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 Feb 8 15:51:18 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 Feb 8 15:51:18 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -1.709563334317e+01 -6.201449e-04 4.252710e-06 + 20 -1.709727702922e+01 -1.395575e-05 2.324062e-07 + 30 -1.709728935247e+01 -1.652084e-07 9.382706e-10 + 40 -1.709728957157e+01 -1.886704e-09 1.155902e-11 + 50 -1.709728957460e+01 -8.623040e-10 2.854954e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:51:33 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -1.7097289575e+01 ( -5.69910e+00 /ion) + total orbital energy: -4.0996983104e+00 ( -1.02492e+00 /electron) + hartree energy : 1.7847984194e+01 ( 4.46200e+00 /electron) + exc-corr energy : -4.2204936652e+00 ( -1.05512e+00 /electron) + ion-ion energy : 3.5966388474e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 1.2079256812e+01 ( 3.01981e+00 /electron) + V_local (planewave) : -4.5359046100e+01 ( -1.13398e+01 /electron) + V_nl (planewave) : -1.0416296625e+00 ( -2.60407e-01 /electron) + V_Coul (planewave) : 3.5695968387e+01 ( 8.92399e+00 /electron) + V_xc (planewave) : -5.4742477473e+00 ( -1.36856e+00 /electron) + Viral Coefficient : -1.3393998798e+00 + + orbital energy: + -2.6700298e-01 ( -7.266eV) + -3.3720536e-01 ( -9.176eV) + -5.0189171e-01 ( -13.657eV) + -9.4374911e-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 : 1.750e-01 + main loop : 1.525e+01 + epilogue : 2.840e-02 + total : 1.546e+01 + cputime/step: 1.038e-01 ( 147 evaluations, 43 linesearches) + + Time spent doing total step percent + total time 2.486473e+01 1.691478e-01 100.00% + total FFT time 1.180442e+01 8.030220e-02 47.47% + lagrange multipliers 5.373788e-03 3.655638e-05 0.02% + local potentials 1.815201e-03 1.234831e-05 0.01% + non-local potentials 6.301919e-01 4.287020e-03 2.53% + ffm_dgemm 1.205239e-01 8.198904e-04 0.48% + fmf_dgemm 2.346519e-01 1.596271e-03 0.94% + m_diagonalize 9.745520e-04 6.629605e-06 0.00% + mmm_multiply 1.509190e-04 1.026660e-06 0.00% + SCVtrans 4.188950e-04 2.849626e-06 0.00% + + >>> job completed at Wed Feb 8 15:51:33 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 Feb 8 15:51:33 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 Feb 8 15:51:34 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -1.719854750853e+01 -5.739066e-05 1.086836e-06 + 20 -1.719866697103e+01 -1.561353e-06 7.029039e-08 + 30 -1.719867013369e+01 -4.633685e-08 1.534758e-10 + 40 -1.719867027116e+01 -2.335167e-09 4.231098e-11 + 50 -1.719867027638e+01 -8.363159e-10 1.415691e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:52:07 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: + -0.742599484 0.372218634 0.370380850 + + + total energy : -1.7198670276e+01 ( -5.73289e+00 /ion) + total orbital energy: -4.1186005526e+00 ( -1.02965e+00 /electron) + hartree energy : 1.8012763373e+01 ( 4.50319e+00 /electron) + exc-corr energy : -4.2447731088e+00 ( -1.06119e+00 /electron) + APC energy : -9.9121231907e-03 ( -3.30404e-03 /ion) + ion-ion energy : 3.5966383352e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 1.2411600602e+01 ( 3.10290e+00 /electron) + V_local (planewave) : -4.5793468974e+01 ( -1.14484e+01 /electron) + V_nl (planewave) : -1.2574819137e+00 ( -3.14370e-01 /electron) + V_Coul (planewave) : 3.6025526746e+01 ( 9.00638e+00 /electron) + V_xc (planewave) : -5.5047770128e+00 ( -1.37619e+00 /electron) + K.S. V_APC energy : -8.5963533405e-02 ( -2.86545e-02 /ion) + Viral Coefficient : -1.3318347637e+00 + + orbital energy: + -2.7467794e-01 ( -7.474eV) + -3.4392861e-01 ( -9.359eV) + -5.0664632e-01 ( -13.787eV) + -9.3404742e-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: + -0.742599484 0.372218634 0.370380850 + + + 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 : 2.776e-01 + main loop : 3.341e+01 + epilogue : 8.123e-02 + total : 3.377e+01 + cputime/step: 2.258e-01 ( 148 evaluations, 44 linesearches) + + Time spent doing total step percent + total time 5.870426e+01 3.966504e-01 100.00% + total FFT time 2.757222e+01 1.862988e-01 46.97% + lagrange multipliers 1.439599e-02 9.727022e-05 0.02% + local potentials 2.612066e-01 1.764910e-03 0.44% + non-local potentials 1.313983e+00 8.878267e-03 2.24% + ffm_dgemm 2.830021e-01 1.912177e-03 0.48% + fmf_dgemm 5.364307e-01 3.624532e-03 0.91% + m_diagonalize 1.321422e-03 8.928527e-06 0.00% + mmm_multiply 2.068650e-04 1.397736e-06 0.00% + SCVtrans 6.028430e-04 4.073264e-06 0.00% + + >>> job completed at Wed Feb 8 15:52:07 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 Feb 8 15:52:07 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 0.03217 + APC u: 2 0.01848 + APC u: 3 0.01917 + - 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 ( 0.30530 -0.09999 0.06269 ) - atomic mass = 15.995 + 2 H ( 1.51755 0.69755 -0.96692 ) - atomic mass = 1.008 + 3 H ( -0.61523 -1.26531 -0.92326 ) - atomic mass = 1.008 + G.C. ( 0.40254 -0.22258 -0.60916 ) + 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 Feb 8 15:52:07 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719867286753e+01 -6.805578e-10 2.321480e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:52:08 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032174976 0.018475289 0.019174010 + + APC Point Charges: + -0.742603988 0.372221498 0.370382490 + + + total energy : -1.7198672868e+01 ( -5.73289e+00 /ion) + total orbital energy: -4.1185877729e+00 ( -1.02965e+00 /electron) + hartree energy : 1.8012764978e+01 ( 4.50319e+00 /electron) + exc-corr energy : -4.2447737993e+00 ( -1.06119e+00 /electron) + APC energy : -9.9146481390e-03 ( -3.30488e-03 /ion) + ion-ion energy : 3.5966070435e+00 ( 1.19887e+00 /ion) + + kinetic (planewave) : 1.2411604235e+01 ( 3.10290e+00 /electron) + V_local (planewave) : -4.5793466800e+01 ( -1.14484e+01 /electron) + V_nl (planewave) : -1.2574773463e+00 ( -3.14369e-01 /electron) + V_Coul (planewave) : 3.6025529957e+01 ( 9.00638e+00 /electron) + V_xc (planewave) : -5.5047778182e+00 ( -1.37619e+00 /electron) + K.S. V_APC energy : -8.5983469376e-02 ( -2.86612e-02 /ion) + Viral Coefficient : -1.3318336369e+00 + + orbital energy: + -2.7467727e-01 ( -7.474eV) + -3.4393166e-01 ( -9.359eV) + -5.0664047e-01 ( -13.786eV) + -9.3404449e-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| = 0.8047 au ( 2.0451 Debye ) + + + Ion Forces (au): + 1 O ( 0.00016 -0.00158 0.00552 ) + 2 H ( -0.00083 -0.00158 -0.00229 ) + 3 H ( 0.00230 0.00170 -0.00151 ) + + + +************************************************************* +** ** +** 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: + 0.032174976 0.018475289 0.019174010 + + APC Point Charges: + -0.742603988 0.372221498 0.370382490 + + + 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 -1.098 -2.076 -3.570 + 2 H 1.000 -0.718 0.776 -0.685 + 3 H 1.000 -0.718 0.778 -0.689 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.915e-01 + main loop : 9.137e-01 + epilogue : 8.119e-02 + total : 1.186e+00 + cputime/step: 2.284e-01 ( 4 evaluations, 1 linesearches) + + Time spent doing total step percent + total time 5.992501e+01 1.498125e+01 100.00% + total FFT time 2.799652e+01 6.999131e+00 46.72% + lagrange multipliers 1.439599e-02 3.598998e-03 0.02% + local potentials 2.731576e-01 6.828941e-02 0.46% + non-local potentials 1.343674e+00 3.359185e-01 2.24% + ffm_dgemm 2.875073e-01 7.187682e-02 0.48% + fmf_dgemm 5.430685e-01 1.357671e-01 0.91% + m_diagonalize 1.342049e-03 3.355122e-04 0.00% + mmm_multiply 2.087340e-04 5.218350e-05 0.00% + SCVtrans 6.080600e-04 1.520150e-04 0.00% + + >>> job completed at Wed Feb 8 15:52:08 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.8Feb23.water.qmmm.mpi.1 b/examples/QUANTUM/NWChem/log.8Feb23.water.qmmm.mpi.1 new file mode 100644 index 0000000000..177c9fdf5b --- /dev/null +++ b/examples/QUANTUM/NWChem/log.8Feb23.water.qmmm.mpi.1 @@ -0,0 +1,149 @@ +LAMMPS (22 Dec 2022) +# 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 + +# 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 2 +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 0 0 0.95937448 -170.68735 -169.72797 3.3962859 0 -10627.878 -10794.209 -10794.209 -374.81058 + 1 1.3827511 1.1713705 0.017458165 0.95934217 -170.68987 -169.73053 3.3804649 0 -10627.878 -10794.229 -10794.211 -376.91596 + 2 4.3658207 4.6633575 0.069502914 0.95924532 -170.70698 -169.74773 3.3333254 0 -10627.871 -10794.286 -10794.216 -383.31463 +Loop time of 4.36586 on 1 procs for 2 steps with 6 atoms + +Performance: 0.004 ns/day, 6063.691 hours/ns, 0.458 timesteps/s, 2.749 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 | 7.572e-06 | 7.572e-06 | 7.572e-06 | 0.0 | 0.00 +Bond | 5.119e-06 | 5.119e-06 | 5.119e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.881e-06 | 2.881e-06 | 2.881e-06 | 0.0 | 0.00 +Output | 5.439e-05 | 5.439e-05 | 5.439e-05 | 0.0 | 0.00 +Modify | 4.3658 | 4.3658 | 4.3658 | 0.0 |100.00 +Other | | 6.093e-06 | | | 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: 0:01:11 diff --git a/examples/QUANTUM/NWChem/log.8Feb23.water.qmmm.plugin.2 b/examples/QUANTUM/NWChem/log.8Feb23.water.qmmm.plugin.2 new file mode 100644 index 0000000000..3dd19335b3 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.8Feb23.water.qmmm.plugin.2 @@ -0,0 +1,151 @@ +LAMMPS (22 Dec 2022) +# 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 = 0.003 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 + +# 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.dimer.nw log.water.pwdft.qmmm.plugin.$p" command "run 1" +run 1 +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 0 0 0.95937448 -170.68735 -169.72797 3.3962859 0 -10627.878 -10794.209 -10794.209 -374.81058 + 1 1.2206038 1.1713705 0.017458165 0.95934217 -170.68987 -169.73053 3.3804649 0 -10627.878 -10794.229 -10794.211 -376.91596 +Loop time of 1.22062 on 2 procs for 1 steps with 6 atoms + +Performance: 0.007 ns/day, 3390.614 hours/ns, 0.819 timesteps/s, 4.916 atom-step/s +88.7% CPU use with 2 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.563e-06 | 4.9165e-06 | 5.27e-06 | 0.0 | 0.00 +Bond | 1.201e-06 | 2.0745e-06 | 2.948e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 7.511e-06 | 8.0675e-06 | 8.624e-06 | 0.0 | 0.00 +Output | 1.7987e-05 | 1.9748e-05 | 2.151e-05 | 0.0 | 0.00 +Modify | 1.2206 | 1.2206 | 1.2206 | 0.0 |100.00 +Other | | 7.148e-06 | | | 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: 0:01:00 diff --git a/examples/QUANTUM/NWChem/log.8Feb23.zeolite.pwdft.qmmm.mpi.8 b/examples/QUANTUM/NWChem/log.8Feb23.zeolite.pwdft.qmmm.mpi.8 new file mode 100644 index 0000000000..79c41a6583 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.8Feb23.zeolite.pwdft.qmmm.mpi.8 @@ -0,0 +1,1237 @@ + ***************************************************** + * * + * 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 Feb 8 15:56:29 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=11.14999 corrected norm=8.00000 (error=3.14999) + + ============== 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 Feb 8 15:56:30 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -4.015778017555e+00 -8.950880e-01 9.521525e-03 + 20 -7.168607288639e+00 -1.211657e-01 6.666735e-04 + 30 -7.792688812721e+00 -3.040395e-02 9.684556e-05 + 40 -8.000542056573e+00 -6.282802e-02 2.041443e-03 + 50 -8.004880148959e+00 -4.414040e-06 1.088767e-08 + 60 -8.004884700760e+00 -1.109801e-08 4.722130e-10 + 70 -8.004884709359e+00 -7.697469e-10 5.533625e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:56:34 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -8.0048847094e+00 ( -1.60098e+00 /ion) + total orbital energy: -3.3307050256e+00 ( -8.32676e-01 /electron) + hartree energy : 1.1149965251e+01 ( 2.78749e+00 /electron) + exc-corr energy : -3.1592096400e+00 ( -7.89802e-01 /electron) + ion-ion energy : 5.5453342775e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.0258056329e+00 ( 1.50645e+00 /electron) + V_local (planewave) : -2.6995520036e+01 ( -6.74888e+00 /electron) + V_nl (planewave) : -5.7126019492e-01 ( -1.42815e-01 /electron) + V_Coul (planewave) : 2.2299930502e+01 ( 5.57498e+00 /electron) + V_xc (planewave) : -4.0896609298e+00 ( -1.02242e+00 /electron) + Viral Coefficient : -1.5527402025e+00 + + orbital energy: + -3.4457408e-01 ( -9.376eV) + -3.4457426e-01 ( -9.376eV) + -3.4460416e-01 ( -9.377eV) + -6.3160002e-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 ( 0.0001 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 : 1.786e-01 + main loop : 4.206e+00 + epilogue : 1.733e-02 + total : 4.402e+00 + cputime/step: 1.993e-02 ( 211 evaluations, 64 linesearches) + + Time spent doing total step percent + total time 4.408692e+00 2.089428e-02 100.00% + total FFT time 2.193133e+00 1.039399e-02 49.75% + lagrange multipliers 5.547700e-04 2.629242e-06 0.01% + local potentials 2.238790e-04 1.061038e-06 0.01% + non-local potentials 8.471583e-02 4.014968e-04 1.92% + ffm_dgemm 1.942205e-02 9.204764e-05 0.44% + fmf_dgemm 4.509609e-02 2.137255e-04 1.02% + m_diagonalize 1.102093e-03 5.223190e-06 0.02% + mmm_multiply 1.631320e-04 7.731374e-07 0.00% + SCVtrans 2.999520e-04 1.421573e-06 0.01% + + >>> job completed at Wed Feb 8 15:56:34 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 Feb 8 15:56:34 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 Feb 8 15:56:34 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -8.100895220690e+00 -2.003351e-05 1.957562e-07 + 20 -8.100916865599e+00 -5.848813e-08 2.094199e-09 + 30 -8.100916942703e+00 -7.799379e-10 2.384248e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:56:41 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: -3.3061472580e+00 ( -8.26537e-01 /electron) + hartree energy : 1.1275956608e+01 ( 2.81899e+00 /electron) + exc-corr energy : -3.1783715095e+00 ( -7.94593e-01 /electron) + ion-ion energy : 5.5453342775e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.2996005772e+00 ( 1.57490e+00 /electron) + V_local (planewave) : -2.7309843346e+01 ( -6.82746e+00 /electron) + V_nl (planewave) : -7.3359354921e-01 ( -1.83398e-01 /electron) + V_Coul (planewave) : 2.2551913216e+01 ( 5.63798e+00 /electron) + V_xc (planewave) : -4.1142241551e+00 ( -1.02856e+00 /electron) + Viral Coefficient : -1.5248185528e+00 + + orbital energy: + -3.4481150e-01 ( -9.383eV) + -3.4482363e-01 ( -9.383eV) + -3.4482363e-01 ( -9.383eV) + -6.1861486e-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 : 4.379e-01 + main loop : 6.488e+00 + epilogue : 5.221e-02 + total : 6.978e+00 + cputime/step: 6.424e-02 ( 101 evaluations, 29 linesearches) + + Time spent doing total step percent + total time 1.139487e+01 1.128205e-01 100.00% + total FFT time 5.865261e+00 5.807189e-02 51.47% + lagrange multipliers 3.433015e-03 3.399025e-05 0.03% + local potentials 1.343883e-03 1.330577e-05 0.01% + non-local potentials 1.975934e-01 1.956370e-03 1.73% + ffm_dgemm 4.447183e-02 4.403152e-04 0.39% + fmf_dgemm 1.131250e-01 1.120050e-03 0.99% + m_diagonalize 1.733021e-03 1.715862e-05 0.02% + mmm_multiply 2.365410e-04 2.341990e-06 0.00% + SCVtrans 4.573300e-04 4.528020e-06 0.00% + + >>> job completed at Wed Feb 8 15:56:41 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 Feb 8 15:56:41 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 Feb 8 15:56:41 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -8.182128680765e+00 -3.844484e-04 4.693677e-06 + 20 -8.182836770720e+00 -8.984170e-06 1.844113e-07 + 30 -8.182846855483e+00 -6.492675e-08 4.761580e-10 + 40 -8.182847052166e+00 -2.253451e-09 2.453871e-11 + 50 -8.182847055172e+00 -5.631176e-10 5.612076e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:56:59 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: + -1.525560306 0.390019630 0.381030472 0.381747893 0.372762311 + + + total energy : -8.1828470552e+00 ( -1.63657e+00 /ion) + total orbital energy: -4.5638815795e+00 ( -1.14097e+00 /electron) + hartree energy : 1.1599530214e+01 ( 2.89988e+00 /electron) + exc-corr energy : -3.2070422925e+00 ( -8.01761e-01 /electron) + APC energy : -1.1547758094e-01 ( -2.30955e-02 /ion) + ion-ion energy : 5.5453335893e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.3978328075e+00 ( 1.59946e+00 /electron) + V_local (planewave) : -2.9282909182e+01 ( -7.32073e+00 /electron) + V_nl (planewave) : -7.2332000982e-01 ( -1.80830e-01 /electron) + V_Coul (planewave) : 2.3199060429e+01 ( 5.79977e+00 /electron) + V_xc (planewave) : -4.1545456243e+00 ( -1.03864e+00 /electron) + K.S. V_APC energy : -1.6032053986e+00 ( -3.20641e-01 /ion) + Viral Coefficient : -1.7133480535e+00 + + orbital energy: + -4.9914292e-01 ( -13.582eV) + -4.9954295e-01 ( -13.593eV) + -4.9993932e-01 ( -13.604eV) + -7.8331560e-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 ( 0.0751 Debye ) + + + Ion Forces (au): + 1 C ( -0.00017 -0.00015 -0.00020 ) + 2 H ( -0.00045 0.01416 0.00973 ) + 3 H ( -0.00046 -0.01307 0.00829 ) + 4 H ( 0.01229 -0.00047 -0.00962 ) + 5 H ( -0.01121 -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: + -1.525560306 0.390019630 0.381030472 0.381747893 0.372762311 + + + 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 -7.792 + 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 : 5.422e-01 + main loop : 1.812e+01 + epilogue : 9.268e-02 + total : 1.876e+01 + cputime/step: 1.224e-01 ( 148 evaluations, 43 linesearches) + + Time spent doing total step percent + total time 3.017935e+01 2.039145e-01 100.00% + total FFT time 1.415918e+01 9.567014e-02 46.92% + lagrange multipliers 7.619617e-03 5.148390e-05 0.03% + local potentials 7.416089e-02 5.010871e-04 0.25% + non-local potentials 5.762971e-01 3.893900e-03 1.91% + ffm_dgemm 1.678614e-01 1.134199e-03 0.56% + fmf_dgemm 1.782454e-01 1.204361e-03 0.59% + m_diagonalize 2.671832e-03 1.805292e-05 0.01% + mmm_multiply 3.340680e-04 2.257216e-06 0.00% + SCVtrans 6.646140e-04 4.490635e-06 0.00% + + >>> job completed at Wed Feb 8 15:57:00 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 Feb 8 15:57:00 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 Feb 8 15:57:00 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -8.182830536671e+00 -2.198652e-07 2.257910e-09 + 20 -8.182830900760e+00 -4.320878e-09 9.756130e-11 + 30 -8.182830904807e+00 -8.551471e-10 2.468876e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:57:09 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.085920347 0.006933668 0.010451606 0.010183255 0.013955978 + + APC Point Charges: + -1.526802509 0.389888661 0.380616073 0.381187474 0.375110300 + + + total energy : -8.1828309048e+00 ( -1.63657e+00 /ion) + total orbital energy: -4.5679466158e+00 ( -1.14199e+00 /electron) + hartree energy : 1.1610278783e+01 ( 2.90257e+00 /electron) + exc-corr energy : -3.2089794404e+00 ( -8.02245e-01 /electron) + APC energy : -1.1538523247e-01 ( -2.30770e-02 /ion) + ion-ion energy : 5.5582546679e+00 ( 1.11165e+00 /ion) + + kinetic (planewave) : 6.4047222006e+00 ( 1.60118e+00 /electron) + V_local (planewave) : -2.9310995062e+01 ( -7.32775e+00 /electron) + V_nl (planewave) : -7.2516605994e-01 ( -1.81292e-01 /electron) + V_Coul (planewave) : 2.3220557565e+01 ( 5.80514e+00 /electron) + V_xc (planewave) : -4.1570652598e+00 ( -1.03927e+00 /electron) + K.S. V_APC energy : -1.6044392388e+00 ( -3.20888e-01 /ion) + Viral Coefficient : -1.7132154171e+00 + + orbital energy: + -4.9948563e-01 ( -13.592eV) + -4.9986442e-01 ( -13.602eV) + -5.0066216e-01 ( -13.624eV) + -7.8396110e-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: + 0.085920347 0.006933668 0.010451606 0.010183255 0.013955978 + + APC Point Charges: + -1.526802509 0.389888661 0.380616073 0.381187474 0.375110300 + + + 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 : 4.772e-01 + main loop : 9.445e+00 + epilogue : 1.125e-01 + total : 1.003e+01 + cputime/step: 1.312e-01 ( 72 evaluations, 23 linesearches) + + Time spent doing total step percent + total time 4.022872e+01 5.587322e-01 100.00% + total FFT time 1.813947e+01 2.519370e-01 45.09% + lagrange multipliers 7.619617e-03 1.058280e-04 0.02% + local potentials 1.263603e-01 1.755004e-03 0.31% + non-local potentials 7.727920e-01 1.073322e-02 1.92% + ffm_dgemm 2.334360e-01 3.242167e-03 0.58% + fmf_dgemm 2.255183e-01 3.132199e-03 0.56% + m_diagonalize 3.190662e-03 4.431475e-05 0.01% + mmm_multiply 3.924980e-04 5.451361e-06 0.00% + SCVtrans 7.899210e-04 1.097112e-05 0.00% + + >>> job completed at Wed Feb 8 15:57:10 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 Feb 8 15:57:10 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 Feb 8 15:57:10 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -8.182810981362e+00 -2.215215e-07 2.285198e-09 + 20 -8.182811349830e+00 -4.407653e-09 9.901772e-11 + 30 -8.182811353958e+00 -8.776340e-10 2.526748e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:57:21 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.085906808 0.007038030 0.010488848 0.010220348 0.014180798 + + APC Point Charges: + -1.528276144 0.389813708 0.380247588 0.380646334 0.377568513 + + + total energy : -8.1828113540e+00 ( -1.63656e+00 /ion) + total orbital energy: -4.5719732484e+00 ( -1.14299e+00 /electron) + hartree energy : 1.1620965821e+01 ( 2.90524e+00 /electron) + exc-corr energy : -3.2109106335e+00 ( -8.02728e-01 /electron) + APC energy : -1.1531288395e-01 ( -2.30626e-02 /ion) + ion-ion energy : 5.5711221982e+00 ( 1.11422e+00 /ion) + + kinetic (planewave) : 6.4116085838e+00 ( 1.60290e+00 /electron) + V_local (planewave) : -2.9338922678e+01 ( -7.33473e+00 /electron) + V_nl (planewave) : -7.2701402584e-01 ( -1.81754e-01 /electron) + V_Coul (planewave) : 2.3241931642e+01 ( 5.81048e+00 /electron) + V_xc (planewave) : -4.1595767700e+00 ( -1.03989e+00 /electron) + K.S. V_APC energy : -1.6056522647e+00 ( -3.21130e-01 /ion) + Viral Coefficient : -1.7130774109e+00 + + orbital energy: + -4.9974206e-01 ( -13.599eV) + -5.0024035e-01 ( -13.612eV) + -5.0140336e-01 ( -13.644eV) + -7.8460086e-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 0.007038030 0.010488848 0.010220348 0.014180798 + + APC Point Charges: + -1.528276144 0.389813708 0.380247588 0.380646334 0.377568513 + + + 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 : 4.783e-01 + main loop : 1.113e+01 + epilogue : 1.139e-01 + total : 1.172e+01 + cputime/step: 1.504e-01 ( 74 evaluations, 23 linesearches) + + Time spent doing total step percent + total time 5.197492e+01 7.023638e-01 100.00% + total FFT time 2.295612e+01 3.102178e-01 44.17% + lagrange multipliers 7.619617e-03 1.029678e-04 0.01% + local potentials 1.648023e-01 2.227059e-03 0.32% + non-local potentials 1.002162e+00 1.354273e-02 1.93% + ffm_dgemm 3.261426e-01 4.407333e-03 0.63% + fmf_dgemm 2.617078e-01 3.536592e-03 0.50% + m_diagonalize 3.708355e-03 5.011291e-05 0.01% + mmm_multiply 4.554440e-04 6.154649e-06 0.00% + SCVtrans 9.115970e-04 1.231888e-05 0.00% + + >>> job completed at Wed Feb 8 15:57:21 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.8Feb23.zeolite.pwdft.qmmm.plugin.8 b/examples/QUANTUM/NWChem/log.8Feb23.zeolite.pwdft.qmmm.plugin.8 new file mode 100644 index 0000000000..46037ff870 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.8Feb23.zeolite.pwdft.qmmm.plugin.8 @@ -0,0 +1,1237 @@ + ***************************************************** + * * + * 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 Feb 8 15:53:23 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=11.14999 corrected norm=8.00000 (error=3.14999) + + ============== 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 Feb 8 15:53:24 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -4.015778017555e+00 -8.950880e-01 9.521525e-03 + 20 -7.168607288639e+00 -1.211657e-01 6.666735e-04 + 30 -7.792688812721e+00 -3.040395e-02 9.684556e-05 + 40 -8.000542056573e+00 -6.282802e-02 2.041443e-03 + 50 -8.004880148959e+00 -4.414040e-06 1.088767e-08 + 60 -8.004884700760e+00 -1.109801e-08 4.722130e-10 + 70 -8.004884709359e+00 -7.697469e-10 5.533625e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:53:26 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -8.0048847094e+00 ( -1.60098e+00 /ion) + total orbital energy: -3.3307050256e+00 ( -8.32676e-01 /electron) + hartree energy : 1.1149965251e+01 ( 2.78749e+00 /electron) + exc-corr energy : -3.1592096400e+00 ( -7.89802e-01 /electron) + ion-ion energy : 5.5453342775e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.0258056329e+00 ( 1.50645e+00 /electron) + V_local (planewave) : -2.6995520036e+01 ( -6.74888e+00 /electron) + V_nl (planewave) : -5.7126019492e-01 ( -1.42815e-01 /electron) + V_Coul (planewave) : 2.2299930502e+01 ( 5.57498e+00 /electron) + V_xc (planewave) : -4.0896609298e+00 ( -1.02242e+00 /electron) + Viral Coefficient : -1.5527402025e+00 + + orbital energy: + -3.4457408e-01 ( -9.376eV) + -3.4457426e-01 ( -9.376eV) + -3.4460416e-01 ( -9.377eV) + -6.3160002e-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 ( 0.0001 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 : 1.742e-01 + main loop : 2.083e+00 + epilogue : 9.147e-03 + total : 2.266e+00 + cputime/step: 9.872e-03 ( 211 evaluations, 64 linesearches) + + Time spent doing total step percent + total time 2.278449e+00 1.079834e-02 100.00% + total FFT time 1.020844e+00 4.838124e-03 44.80% + lagrange multipliers 4.572630e-04 2.167123e-06 0.02% + local potentials 1.859130e-04 8.811043e-07 0.01% + non-local potentials 4.943391e-02 2.342839e-04 2.17% + ffm_dgemm 8.815237e-03 4.177837e-05 0.39% + fmf_dgemm 1.954608e-02 9.263544e-05 0.86% + m_diagonalize 7.713290e-04 3.655588e-06 0.03% + mmm_multiply 8.567000e-05 4.060190e-07 0.00% + SCVtrans 2.960850e-04 1.403246e-06 0.01% + + >>> job completed at Wed Feb 8 15:53:26 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 Feb 8 15:53:26 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 Feb 8 15:53:26 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -8.100895220690e+00 -2.003351e-05 1.957562e-07 + 20 -8.100916865599e+00 -5.848813e-08 2.094199e-09 + 30 -8.100916942703e+00 -7.799379e-10 2.384248e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:53:32 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: -3.3061472580e+00 ( -8.26537e-01 /electron) + hartree energy : 1.1275956608e+01 ( 2.81899e+00 /electron) + exc-corr energy : -3.1783715095e+00 ( -7.94593e-01 /electron) + ion-ion energy : 5.5453342775e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.2996005772e+00 ( 1.57490e+00 /electron) + V_local (planewave) : -2.7309843346e+01 ( -6.82746e+00 /electron) + V_nl (planewave) : -7.3359354921e-01 ( -1.83398e-01 /electron) + V_Coul (planewave) : 2.2551913216e+01 ( 5.63798e+00 /electron) + V_xc (planewave) : -4.1142241551e+00 ( -1.02856e+00 /electron) + Viral Coefficient : -1.5248185528e+00 + + orbital energy: + -3.4481150e-01 ( -9.383eV) + -3.4482363e-01 ( -9.383eV) + -3.4482363e-01 ( -9.383eV) + -6.1861486e-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 : 2.849e-01 + main loop : 5.779e+00 + epilogue : 4.663e-02 + total : 6.110e+00 + cputime/step: 5.722e-02 ( 101 evaluations, 29 linesearches) + + Time spent doing total step percent + total time 8.400430e+00 8.317258e-02 100.00% + total FFT time 4.201003e+00 4.159409e-02 50.01% + lagrange multipliers 1.781674e-03 1.764034e-05 0.02% + local potentials 7.814670e-04 7.737297e-06 0.01% + non-local potentials 1.435040e-01 1.420832e-03 1.71% + ffm_dgemm 3.030902e-02 3.000893e-04 0.36% + fmf_dgemm 7.135694e-02 7.065043e-04 0.85% + m_diagonalize 1.315323e-03 1.302300e-05 0.02% + mmm_multiply 1.583110e-04 1.567436e-06 0.00% + SCVtrans 4.757190e-04 4.710089e-06 0.01% + + >>> job completed at Wed Feb 8 15:53:32 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 Feb 8 15:53:32 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 Feb 8 15:53:32 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 10 steepest descent iterations performed + 10 -8.182128680761e+00 -3.844484e-04 4.693677e-06 + 20 -8.182836770717e+00 -8.984171e-06 1.844113e-07 + 30 -8.182846855489e+00 -6.493413e-08 4.761580e-10 + 40 -8.182847052170e+00 -2.255520e-09 2.453873e-11 + 50 -8.182847055168e+00 -5.575682e-10 5.612073e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:53:51 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: + -1.525560306 0.390019630 0.381030472 0.381747893 0.372762311 + + + total energy : -8.1828470552e+00 ( -1.63657e+00 /ion) + total orbital energy: -4.5638815796e+00 ( -1.14097e+00 /electron) + hartree energy : 1.1599530214e+01 ( 2.89988e+00 /electron) + exc-corr energy : -3.2070422925e+00 ( -8.01761e-01 /electron) + APC energy : -1.1547758094e-01 ( -2.30955e-02 /ion) + ion-ion energy : 5.5453335893e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.3978328075e+00 ( 1.59946e+00 /electron) + V_local (planewave) : -2.9282909182e+01 ( -7.32073e+00 /electron) + V_nl (planewave) : -7.2332000981e-01 ( -1.80830e-01 /electron) + V_Coul (planewave) : 2.3199060429e+01 ( 5.79977e+00 /electron) + V_xc (planewave) : -4.1545456243e+00 ( -1.03864e+00 /electron) + K.S. V_APC energy : -1.6032053986e+00 ( -3.20641e-01 /ion) + Viral Coefficient : -1.7133480535e+00 + + orbital energy: + -4.9914292e-01 ( -13.582eV) + -4.9954295e-01 ( -13.593eV) + -4.9993932e-01 ( -13.604eV) + -7.8331560e-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 ( 0.0751 Debye ) + + + Ion Forces (au): + 1 C ( -0.00017 -0.00015 -0.00020 ) + 2 H ( -0.00045 0.01416 0.00973 ) + 3 H ( -0.00046 -0.01307 0.00829 ) + 4 H ( 0.01229 -0.00047 -0.00962 ) + 5 H ( -0.01121 -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: + -1.525560306 0.390019630 0.381030472 0.381747893 0.372762311 + + + 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 -7.792 + 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 : 5.263e-01 + main loop : 1.846e+01 + epilogue : 1.217e-01 + total : 1.911e+01 + cputime/step: 1.247e-01 ( 148 evaluations, 43 linesearches) + + Time spent doing total step percent + total time 2.754640e+01 1.861243e-01 100.00% + total FFT time 1.098499e+01 7.422291e-02 39.88% + lagrange multipliers 7.489317e-03 5.060349e-05 0.03% + local potentials 2.026095e-01 1.368983e-03 0.74% + non-local potentials 5.138643e-01 3.472056e-03 1.87% + ffm_dgemm 1.103650e-01 7.457098e-04 0.40% + fmf_dgemm 3.017589e-01 2.038911e-03 1.10% + m_diagonalize 2.166272e-03 1.463697e-05 0.01% + mmm_multiply 2.679840e-04 1.810703e-06 0.00% + SCVtrans 7.423470e-04 5.015858e-06 0.00% + + >>> job completed at Wed Feb 8 15:53:51 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 Feb 8 15:53:51 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 Feb 8 15:53:51 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -8.182830536670e+00 -2.198616e-07 2.257910e-09 + 20 -8.182830900766e+00 -4.323230e-09 9.756129e-11 + 30 -8.182830904812e+00 -8.606698e-10 2.468875e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:54:02 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.085920347 0.006933668 0.010451606 0.010183255 0.013955978 + + APC Point Charges: + -1.526802509 0.389888661 0.380616073 0.381187474 0.375110300 + + + total energy : -8.1828309048e+00 ( -1.63657e+00 /ion) + total orbital energy: -4.5679466158e+00 ( -1.14199e+00 /electron) + hartree energy : 1.1610278783e+01 ( 2.90257e+00 /electron) + exc-corr energy : -3.2089794404e+00 ( -8.02245e-01 /electron) + APC energy : -1.1538523248e-01 ( -2.30770e-02 /ion) + ion-ion energy : 5.5582546679e+00 ( 1.11165e+00 /ion) + + kinetic (planewave) : 6.4047222006e+00 ( 1.60118e+00 /electron) + V_local (planewave) : -2.9310995062e+01 ( -7.32775e+00 /electron) + V_nl (planewave) : -7.2516605994e-01 ( -1.81292e-01 /electron) + V_Coul (planewave) : 2.3220557565e+01 ( 5.80514e+00 /electron) + V_xc (planewave) : -4.1570652598e+00 ( -1.03927e+00 /electron) + K.S. V_APC energy : -1.6044392388e+00 ( -3.20888e-01 /ion) + Viral Coefficient : -1.7132154171e+00 + + orbital energy: + -4.9948563e-01 ( -13.592eV) + -4.9986442e-01 ( -13.602eV) + -5.0066216e-01 ( -13.624eV) + -7.8396110e-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: + 0.085920347 0.006933668 0.010451606 0.010183255 0.013955978 + + APC Point Charges: + -1.526802509 0.389888661 0.380616073 0.381187474 0.375110300 + + + 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 : 4.457e-01 + main loop : 1.008e+01 + epilogue : 1.214e-01 + total : 1.065e+01 + cputime/step: 1.401e-01 ( 72 evaluations, 23 linesearches) + + Time spent doing total step percent + total time 3.821082e+01 5.307058e-01 100.00% + total FFT time 1.458493e+01 2.025685e-01 38.17% + lagrange multipliers 7.489317e-03 1.040183e-04 0.02% + local potentials 3.211965e-01 4.461062e-03 0.84% + non-local potentials 7.197763e-01 9.996893e-03 1.88% + ffm_dgemm 1.575028e-01 2.187538e-03 0.41% + fmf_dgemm 4.452963e-01 6.184671e-03 1.17% + m_diagonalize 2.645946e-03 3.674925e-05 0.01% + mmm_multiply 3.386200e-04 4.703056e-06 0.00% + SCVtrans 8.651730e-04 1.201629e-05 0.00% + + >>> job completed at Wed Feb 8 15:54:02 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 Feb 8 15:54:02 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 Feb 8 15:54:02 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -8.182810981368e+00 -2.215195e-07 2.287400e-09 + 20 -8.182811349844e+00 -4.393533e-09 9.867317e-11 + 30 -8.182811353959e+00 -8.771881e-10 2.529355e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Feb 8 15:54:11 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.085906808 0.007038030 0.010488848 0.010220348 0.014180798 + + APC Point Charges: + -1.528276314 0.389813772 0.380247600 0.380646254 0.377568689 + + + total energy : -8.1828113540e+00 ( -1.63656e+00 /ion) + total orbital energy: -4.5719732441e+00 ( -1.14299e+00 /electron) + hartree energy : 1.1620965825e+01 ( 2.90524e+00 /electron) + exc-corr energy : -3.2109106291e+00 ( -8.02728e-01 /electron) + APC energy : -1.1531289640e-01 ( -2.30626e-02 /ion) + ion-ion energy : 5.5711221982e+00 ( 1.11422e+00 /ion) + + kinetic (planewave) : 6.4116085768e+00 ( 1.60290e+00 /electron) + V_local (planewave) : -2.9338922673e+01 ( -7.33473e+00 /electron) + V_nl (planewave) : -7.2701403268e-01 ( -1.81754e-01 /electron) + V_Coul (planewave) : 2.3241931649e+01 ( 5.81048e+00 /electron) + V_xc (planewave) : -4.1595767650e+00 ( -1.03989e+00 /electron) + K.S. V_APC energy : -1.6056522771e+00 ( -3.21130e-01 /ion) + Viral Coefficient : -1.7130774110e+00 + + orbital energy: + -4.9974206e-01 ( -13.599eV) + -5.0024035e-01 ( -13.612eV) + -5.0140336e-01 ( -13.644eV) + -7.8460086e-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 0.007038030 0.010488848 0.010220348 0.014180798 + + APC Point Charges: + -1.528276314 0.389813772 0.380247600 0.380646254 0.377568689 + + + 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 : 4.416e-01 + main loop : 8.849e+00 + epilogue : 1.055e-01 + total : 9.396e+00 + cputime/step: 1.212e-01 ( 73 evaluations, 23 linesearches) + + Time spent doing total step percent + total time 4.761673e+01 6.522840e-01 100.00% + total FFT time 1.783951e+01 2.443769e-01 37.46% + lagrange multipliers 7.489317e-03 1.025934e-04 0.02% + local potentials 4.193141e-01 5.744029e-03 0.88% + non-local potentials 9.015404e-01 1.234987e-02 1.89% + ffm_dgemm 1.961643e-01 2.687183e-03 0.41% + fmf_dgemm 5.577137e-01 7.639914e-03 1.17% + m_diagonalize 3.102278e-03 4.249696e-05 0.01% + mmm_multiply 4.003660e-04 5.484466e-06 0.00% + SCVtrans 9.871140e-04 1.352211e-05 0.00% + + >>> job completed at Wed Feb 8 15:54:11 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.8Feb23.zeolite.qmmm.mpi.1 b/examples/QUANTUM/NWChem/log.8Feb23.zeolite.qmmm.mpi.1 new file mode 100644 index 0000000000..a93c389066 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.8Feb23.zeolite.qmmm.mpi.1 @@ -0,0 +1,166 @@ +LAMMPS (22 Dec 2022) +# 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 = 0.003 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 -1065.0377 -1171.2878 0 0 -198.98094 -1370.2687 -1367.3216 -636.94701 + 1 10.047862 299.91218 2.9462686 -106.24961 -1065.1058 -1171.3554 0 0 -198.90989 -1370.2653 -1367.3191 -659.48199 + 2 21.795158 299.81521 2.945316 -106.24919 -1065.1818 -1171.431 0 0 -198.83143 -1370.2624 -1367.3171 -684.54098 +Loop time of 21.7952 on 1 procs for 2 steps with 77 atoms + +Performance: 0.001 ns/day, 30271.086 hours/ns, 0.092 timesteps/s, 7.066 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 | 0.00029526 | 0.00029526 | 0.00029526 | 0.0 | 0.00 +Bond | 3.746e-06 | 3.746e-06 | 3.746e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.3152e-05 | 1.3152e-05 | 1.3152e-05 | 0.0 | 0.00 +Output | 5.9651e-05 | 5.9651e-05 | 5.9651e-05 | 0.0 | 0.00 +Modify | 21.795 | 21.795 | 21.795 | 0.0 |100.00 +Other | | 1.083e-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.8Feb23.zeolite.qmmm.plugin.8 b/examples/QUANTUM/NWChem/log.8Feb23.zeolite.qmmm.plugin.8 new file mode 100644 index 0000000000..0cef485c0b --- /dev/null +++ b/examples/QUANTUM/NWChem/log.8Feb23.zeolite.qmmm.plugin.8 @@ -0,0 +1,169 @@ +LAMMPS (22 Dec 2022) +# 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 dimer + +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 -1065.0377 -1171.2878 0 0 -198.98094 -1370.2687 -1367.3216 -636.94701 + 1 10.663086 299.91218 2.9462686 -106.24961 -1065.1058 -1171.3554 0 0 -198.90989 -1370.2653 -1367.3191 -659.482 + 2 20.069001 299.81521 2.945316 -106.24919 -1065.1818 -1171.431 0 0 -198.83143 -1370.2624 -1367.3171 -684.54276 +Loop time of 20.069 on 8 procs for 2 steps with 77 atoms + +Performance: 0.001 ns/day, 27873.676 hours/ns, 0.100 timesteps/s, 7.674 atom-step/s +97.7% CPU use with 8 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.7853e-05 | 7.1816e-05 | 0.00015043 | 0.0 | 0.00 +Bond | 2.509e-06 | 3.1355e-06 | 4.813e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 7.6476e-05 | 0.00015375 | 0.00018447 | 0.0 | 0.00 +Output | 8.3258e-05 | 8.9853e-05 | 0.00010303 | 0.0 | 0.00 +Modify | 20.069 | 20.069 | 20.069 | 0.0 |100.00 +Other | | 4.15e-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: 0:00:47 diff --git a/examples/QUANTUM/NWChem/nwchem_mdi.py b/examples/QUANTUM/NWChem/nwchem_mdi.py index cdf00f283c..34239a93ad 100644 --- a/examples/QUANTUM/NWChem/nwchem_mdi.py +++ b/examples/QUANTUM/NWChem/nwchem_mdi.py @@ -1,4 +1,4 @@ -# MDI wrapper on NWChem PWDFT code + # MDI wrapper on NWChem PWDFT code # NOTE: Qs or issues to still address # test if works for both AIMD and QMMM @@ -11,7 +11,7 @@ # allow for box size changes, e.g. every step for NPT # check NWC func call error returns ? -import sys,time +import sys,os,time from ctypes import * import numpy as np @@ -128,7 +128,7 @@ def options(other_options): # -------------------------------------------- def mdi_engine(other_options): - global world,MPI_Comm,libpwdft + global world,me,nprocs,MPI_Comm,libpwdft # get the MPI intra-communicator for this engine @@ -472,8 +472,12 @@ def evaluate(): error("QM atom properties not fully specified") # setup new system within PWDFT - - if new_system: pwdft_initialize() + # 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 @@ -483,7 +487,7 @@ def evaluate(): c_nw_outfile = nw_outfile.encode() if mode == QMMM: - print("QMMM minimizer") + #print("QMMM minimizer") time1 = time.time() nwerr = libpwdft.\ c_lammps_pspw_qmmm_minimizer_filename(c_world,qm_coords,qm_potential, @@ -492,7 +496,7 @@ def evaluate(): # NOTE: check nwerr return? qm_pe = c_qm_pe.value time2 = time.time() - print("DONE QMMM minimizer",nwerr,time2-time1) + if me == 0: print("Time for PWDFT qmmm:",time2-time1) #print("PE",qm_pe) #print("FORCE",qm_forces) #print("CHARGES",qm_charges) @@ -500,7 +504,7 @@ def evaluate(): # AIMD with only QM atoms elif mode == AIMD: - print("AIMD minimizer") + #print("AIMD minimizer") time1 = time.time() nwerr = libpwdft.\ c_lammps_pspw_aimd_minimizer_filename(c_world,qm_coords,qm_forces, @@ -508,7 +512,7 @@ def evaluate(): # NOTE: check nwerr return? qm_pe = c_qm_pe.value time2 = time.time() - print("DONE AIMD minimizer",nwerr,time2-time1) + if me == 0: print("Time for PWDFT aimd:",time2-time1) # clear flags for all MDI commands for next QM evaluation @@ -597,11 +601,11 @@ def pwdft_initialize(): infile = nw_infile.encode() outfile = nw_outfile.encode() - print("INPUT filename") + #print("INPUT filename") time1 = time.time() nwerr = libpwdft.c_lammps_pspw_input_filename(c_world,infile,outfile) time2 = time.time() - print("DONE INPUT filename",nwerr,time2-time1) + if me == 0: print("Time for PWDFT setup:",time2-time1) # -------------------------------------------- # function called by MDI driver